7131
  -OEChem-10101916113D

 26 27  0     0  0  0  0  0  0999 V2000
   -2.3227   -0.3025   -0.2937 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0721   -0.8296   -0.3901 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3285   -0.6118   -0.0394 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7020    0.7531   -0.0239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0091    0.0421   -0.2053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0314   -0.9505   -0.1307 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7047    1.7391   -0.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6417    1.3845   -0.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3259   -1.5976    0.0366 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0618    1.0921    0.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2708    0.6025    0.2701 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6721   -1.2428    0.1269 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0394    0.0996    0.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4867   -0.1782    0.7307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3357   -1.9956   -0.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    2.7944   -0.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3682    2.1872   -0.2746 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0619   -2.6531    0.0263 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3719    2.1350    0.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8649    1.1270    1.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5587    1.3266   -0.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4336   -2.0150    0.1852 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0877    0.3751    0.2124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2334    0.4764    1.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2026   -0.9540    1.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3445   -0.1408   -1.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2 14  1  0  0  0  0
  2 26  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  2  0  0  0  0
  4  7  1  0  0  0  0
  4 10  2  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  2  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 12  1  0  0  0  0
  9 18  1  0  0  0  0
 10 13  1  0  0  0  0
 10 19  1  0  0  0  0
 11 14  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 13  2  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7131

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
10
6
4
9
7
3
2
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.36
10 -0.15
11 0.28
12 -0.15
13 -0.15
14 0.28
15 0.15
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.68
22 0.15
23 0.15
26 0.4
5 0.08
6 -0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 2 donor
6 3 4 5 6 7 8 rings
6 3 4 9 10 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
00001BDB00000001

> <PUBCHEM_MMFF94_ENERGY>
44.3599

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.402

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18411984654285476469
11471102 20 18408884053096669700
11543360 7 15285655299327277431
11806522 49 18409729582086539287
12032990 46 18336830792728118724
12251169 10 18343584049001683695
12346645 6 18272091599787909830
13690532 89 18410292510449066563
13862211 1 18409162191105792146
14115302 16 17458638829604534198
14251717 144 18410011048251957655
14252887 29 18201446843742453126
15196674 1 18410573942228385800
15375462 189 18342733013932247458
16945 1 18411125936331995916
17834072 33 18271804666034314471
17844478 74 18040715835741885764
200 152 18272925034471640301
20645477 70 18409725128147860071
20871998 22 18198630938571076414
21267235 1 18411708664151152182
21501925 9 18409445877652588945
221490 88 18118128197889755387
22485316 2 18334011675274781667
23402539 116 18201995521983520293
23402655 69 18412258420349928461
23463225 33 18410293584227930860
23557571 272 16805594846316729925
2748010 2 18194391196302165516
2871803 45 18114458976841816803
33824 294 18335137587892810386
42 15 18411421696079763233
449060 62 18341334470034334504
5104073 3 18338797818924988689
537710 114 18409454704164083004
602551 16 15266486474144245207
69090 78 18410572907484373291
83771 10 18408602535038417228

> <PUBCHEM_SHAPE_MULTIPOLES>
276.37
8.34
1.57
0.67
8.22
0.17
-0.03
-2.14
-0.85
-0.86
0.04
0.19
-0.01
-0.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
592.912

> <PUBCHEM_SHAPE_VOLUME>
153.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$