132317355
  -OEChem-06192423293D

 24 25  0     0  0  0  0  0  0999 V2000
   -4.0474    1.5162   -0.0001 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2014   -1.2065   -0.0002 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5956   -1.4129   -0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6406   -0.1743    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8867    1.0927    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7482   -1.3413    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5399    0.6531    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6190   -0.7445    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6819    1.4344   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8418   -1.3919    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0147   -0.3282   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9212    0.7903   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0005   -0.6121   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8181    0.9103   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1492    0.8147   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1378    1.6591   -0.9009 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1375    1.6580    0.9032 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9412   -1.9346    0.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9413   -1.9351   -0.8982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6228    2.5172   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9052   -2.4744    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3482    1.8849    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7524    1.7173   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6817   -0.1297   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
  9 12  1  0  0  0  0
  9 20  1  0  0  0  0
 10 13  1  0  0  0  0
 10 21  1  0  0  0  0
 11 14  1  0  0  0  0
 12 13  2  0  0  0  0
 14 15  2  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
 15 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
132317355

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.19
10 -0.15
11 0.62
12 0.19
13 0.19
14 -0.14
15 -0.3
2 -0.19
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
3 -0.57
4 -0.66
5 0.44
6 0.44
7 -0.14
8 -0.14
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 15 hydrophobe
1 3 acceptor
5 4 5 6 7 8 rings
6 7 8 9 10 12 13 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>
07E300AB00000001

> <PUBCHEM_MMFF94_ENERGY>
35.04

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.379

> <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 18259981548760633765
10608611 8 18411697660523996104
11132069 177 18408322168300548892
11401426 45 18408600370512076125
11806522 49 18337106886179626151
12032990 46 18411986849013992094
12932764 1 17274530001585485270
13214271 11 18412543219383230965
14144814 61 18409448076892115842
14325111 11 18410856542723696960
15196674 1 18410856538223092294
15219456 202 18273220759342990510
15536298 74 18413109433844320750
16945 1 18410855481988211075
18186145 218 18040714728020079398
18522853 276 18411139160161760369
200 152 17917989490305333509
20510252 161 18343867697105356409
20645477 56 18334858298896171693
20645477 70 18130509630884581886
21267235 1 18337681904843508046
23402539 116 18341043090324826556
23402655 69 18271522022362509548
23463225 33 18335983082316946774
23557571 272 18201167632334560636
23559900 14 18342174424177811438
3312278 4 18412827975683372129
3545911 37 18411140229935729660
4214541 1 18410573972588478016
474 4 17169276043077381004
4990 188 18060148626432592356
5104073 3 18410293588385735986
69090 78 18342172267323578702
7364860 26 18124314062966035336
77779 3 18411139125970775054
9709674 26 18411143532560371678

> <PUBCHEM_SHAPE_MULTIPOLES>
283.3
8.52
1.64
0.59
5.08
0.05
0
-1.22
0
-0.58
0
0.03
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
610.556

> <PUBCHEM_SHAPE_VOLUME>
158.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
