83050
  -OEChem-10091914233D

 25 26  0     0  0  0  0  0  0999 V2000
   -0.3995   -2.3109    0.5384 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7038    1.1332    1.6356 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0054   -0.5554   -0.1059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5619   -0.3325    0.0849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3449   -1.1219    0.1909 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7150    0.0253    0.9195 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4851   -0.6381   -1.3923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4954    1.0043   -0.3079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7963   -0.9135    0.3749 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9760    0.5532    0.6426 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7462   -0.1101   -1.6691 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4916    0.4856   -0.6517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6633    1.7599   -0.4108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9642   -0.1579    0.2719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8977    1.1788   -0.1210 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3120    0.0763    1.9269 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9083   -1.1013   -2.1869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5564    1.4962   -0.5430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8760   -1.9528    0.6829 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1475   -0.1629   -2.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4727    0.8930   -0.8805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6120    2.8009   -0.7166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9257   -0.6100    0.4975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8071    1.7671   -0.2012 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5489    1.4430    1.2670 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  2 10  1  0  0  0  0
  2 25  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 16  1  0  0  0  0
  7 11  2  0  0  0  0
  7 17  1  0  0  0  0
  8 13  1  0  0  0  0
  8 18  1  0  0  0  0
  9 14  2  0  0  0  0
  9 19  1  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 13 15  2  0  0  0  0
 13 22  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
83050

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.57
10 0.08
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.53
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.45
3 0.09
4 0.09
5 0.4
6 -0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 donor
6 3 6 7 10 11 12 rings
6 4 8 9 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>
3

> <PUBCHEM_CONFORMER_ID>
0001446A00000001

> <PUBCHEM_MMFF94_ENERGY>
49.4912

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18335423418082566197
10608611 8 18273214196516936960
10646746 165 18409729530272826548
11031198 65 17131835395301573312
11132069 177 18260267434715970173
11543360 7 16558458747581712781
11715629 250 18272366451851203477
12236239 1 17095244743535156228
12251169 10 15574718001480785216
12932764 1 18201723942042072207
13538477 17 17459194143174701130
13764800 53 18261406520124899961
14739800 52 18044371858835936436
15219456 202 17989208152760690622
15375462 478 16370719314228327133
15775835 57 17676494942556104356
16945 1 18261960755220600671
17357990 137 17530976773590676414
17846911 113 18335136497034108689
18186145 218 18131361777664335963
19107657 47 15502370136531419213
19786989 88 17203607081729655687
19862831 5 13973968713810967716
200 152 15339126719076746758
20559304 39 17603586313907513460
20645477 70 16773807978158659102
21486144 27 17704076221724307001
21524375 3 18335139752398032811
21639500 275 16487250015116936056
21947302 44 17846780693843510002
22802520 49 17844822386082566412
23048698 100 16225768536006970716
23402539 116 18411412929882720342
23402655 69 16200440138836473312
23557571 272 18270691977251909887
23559900 14 18411991239166810366
25 1 17132115766624533394
276578 36 18114184103340714050
305870 269 18115302276453814987
474 4 14619641571647394786
7364860 26 18122622747673152699
77492 1 17095244760556938718
81228 2 17980204411034601779

> <PUBCHEM_SHAPE_MULTIPOLES>
296.95
7.21
1.55
1.23
1.31
0.25
-0.1
-2.64
0.44
0.87
0.15
-1.5
-0.12
0.75

> <PUBCHEM_SHAPE_SELFOVERLAP>
647.956

> <PUBCHEM_SHAPE_VOLUME>
161.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$