613552
  -OEChem-05042411083D

 27 29  0     0  0  0  0  0  0999 V2000
    0.4078    0.6577    0.0031 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5166   -2.7051   -0.0140 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4172   -0.4816   -0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7800    0.7578    0.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1288   -0.7038   -0.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3777   -1.5032   -0.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0985   -1.2260   -0.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7899   -0.6092   -0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3620   -0.4651   -0.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5020    1.9318    0.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5344    0.5727    0.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    1.8305    0.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9540   -0.1415    1.2059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9300   -0.0894   -1.2094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1486    0.5787    1.2096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1245    0.6308   -1.2057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7339    0.9648    0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2285   -2.3059   -0.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2771   -1.5769   -0.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0142    2.8997    0.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6202    0.5250    0.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5013    2.7341    0.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5075   -0.4368    2.1517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4649   -0.3440   -2.1580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6231    0.8389    2.1513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5803    0.9316   -2.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6639    1.5256    0.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  2  0  0  0  0
  4 10  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  3  0  0  0
  7  9  1  0  0  0  0
  7 18  1  0  0  0  0
  8 11  1  0  0  0  0
  8 19  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 12  1  0  0  0  0
 10 20  1  0  0  0  0
 11 12  2  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
 14 16  2  0  0  0  0
 14 24  1  0  0  0  0
 15 17  2  0  0  0  0
 15 25  1  0  0  0  0
 16 17  1  0  0  0  0
 16 26  1  0  0  0  0
 17 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
613552

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.16
10 -0.15
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 -0.57
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
3 0.09
4 0.08
5 0.09
6 0.47
7 -0.18
8 -0.15
9 0.03

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
5 1 3 4 5 6 rings
6 3 4 8 10 11 12 rings
6 9 13 14 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00095CB000000001

> <PUBCHEM_MMFF94_ENERGY>
52.5486

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.476

> <PUBCHEM_SHAPE_FINGERPRINT>
11471102 20 18411135818740488166
11543360 7 15482389862829226776
11796584 16 14548749365376979148
12236239 1 17775566412602869929
12644460 14 18260827055938076578
13583140 156 16154248637535973076
13675066 3 17748829622066505130
13705890 14 12103848968735175946
14848178 96 18128249185096352240
15219456 202 18186239515556191967
15375358 24 18040995129149262997
15653759 3 17095525101867946521
1813 80 17483688805700242358
18186145 218 18340774827068392814
19049666 15 17533210865386211591
19784866 34 18342173409916676848
19784866 9 18411418393149705666
19862831 5 17418094325571687651
200 152 18060132146353037317
20157964 124 18338795607881792325
20279233 1 17822013090732192707
204376 136 18409169947521050222
20645476 183 17632286891971636823
20645477 56 18040153994596635527
20645477 70 18340204098623769678
21033648 29 17968363607232685157
22854114 59 18260551138664500417
231179 274 18259981569929112142
23402539 116 16917350324829115512
23402655 69 18201719587245732540
23559900 14 16733547083417140115
25 1 18409729573375447810
293599 30 18336833099758903796
335352 9 18410855461035718390
350125 39 18049729808349871979
3545911 37 18410015442335674475
4072396 5 18336529539917809146
474 4 18411982489616814584
4921388 177 15123510350282056821
5104073 3 18335980964792575690
602551 16 16009043811993699897
633830 44 18201166519848451228
77492 1 17703786982006030759
8272917 22 18270684160295523183
9971528 1 18060417981011638710
9981440 41 16836819026799507168

> <PUBCHEM_SHAPE_MULTIPOLES>
338.11
9.72
1.84
0.96
3.01
0.43
0
-4.1
0.05
-1.68
-0.01
1.25
-0.1
0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
755.037

> <PUBCHEM_SHAPE_VOLUME>
180.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$