14112
  -OEChem-10091914593D

 25 26  0     0  0  0  0  0  0999 V2000
    2.3721   -2.1290    0.0283 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3277    0.6499    0.0154 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4002    1.9170    0.1867 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7034    1.4483   -0.4471 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3356    0.8587    0.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1508    0.1291    0.1604 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6607   -0.5052    0.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0825   -0.9360    0.0455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0150    1.2345    0.0905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3493   -1.4713   -0.0611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0206    0.2706    0.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6877   -1.0797   -0.0660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3049   -0.3868   -0.0642 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0734    2.8337   -0.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5570    2.1559    1.2454 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5643    1.3255   -1.5293 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4807    2.2075   -0.3053 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4003    0.2500    1.2203 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0449   -0.2218   -0.3667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2860    2.2860    0.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1136   -2.5308   -0.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4182   -1.8791   -0.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2605   -1.0496    0.8066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2324   -0.9365   -1.0089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2883    0.0944   -0.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2 11  1  0  0  0  0
  2 13  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  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 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 20  1  0  0  0  0
 10 12  2  0  0  0  0
 10 21  1  0  0  0  0
 11 12  1  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14112

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.57
10 -0.15
11 0.08
12 -0.15
13 0.28
2 -0.36
20 0.15
21 0.15
22 0.15
3 0.14
5 -0.14
6 0.06
7 0.09
8 0.42
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
6 3 4 5 6 7 8 rings
6 5 7 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0000372000000001

> <PUBCHEM_MMFF94_ENERGY>
35.9417

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.319

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18335416876773339229
10967382 1 18410855485903246826
10980938 120 18410856576824933528
11471102 20 18410289228888408701
12032990 46 18339646616168873735
13380535 21 18336557125959936043
13380535 76 18337107972685071730
13897977 150 18338232785975659973
14144814 61 18412546500638174121
14251717 144 18411414016673093191
14325111 11 18410575089374959493
14576447 43 18057307595692510703
14897335 6 18340202002579014989
15442244 35 18268149751522594923
15536298 74 18343865515541382078
15775835 57 18338803423878401676
16945 1 18411139160077442288
17844478 74 17967818241001551733
18186145 218 18340209596434713293
193761 8 17762899166287265147
20201158 50 18409167714211773018
20559304 39 18411698768699164776
20588541 1 18336266824772632584
20645477 70 18410569562042388551
20871998 22 18126286333644526798
21267235 1 18411709776394752990
21501502 16 18337949124744635543
21501925 9 18337380557168975234
2334 1 17834957851241845384
23402655 69 18341325643976839869
23463225 33 18410855430073959727
23552423 10 18335983172363476022
2748010 2 17906454677185491136
449060 62 18412831312598758265
528886 8 18339076094288024688
53812653 166 18271240637843901768
53812654 25 18201706337065811374
63268167 104 18411422803870186873
7364860 26 18343584040812584758

> <PUBCHEM_SHAPE_MULTIPOLES>
255.8
5.65
1.9
0.63
4.14
0.22
-0.01
-0.11
-0.18
-1.15
0
-0.06
-0.04
-0.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
546.336

> <PUBCHEM_SHAPE_VOLUME>
142.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$