123976
  -OEChem-06042102383D

 75 78  0     1  0  0  0  0  0999 V2000
    7.6961    1.7984   -0.5060 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4402    3.7440   -0.4247 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4679   -1.2970   -0.0601 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1605   -0.3851    1.0125 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6918   -0.4312    1.0250 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2355   -0.0202   -0.3744 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9644   -1.0518    0.2522 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0045   -0.7840   -1.4306 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8146   -0.0891   -0.4247 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5964   -0.7484    2.2863 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5302   -0.7712   -1.5374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0226   -1.0634    1.7979 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2553    0.5029    2.1064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9590   -2.0114   -0.3851 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.4287    0.5310    0.8382 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2983    0.7098   -1.6719 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7121    0.7971    1.9441 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3110   -1.5514   -0.5289 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9052    0.8516    0.8016 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8044    0.9651   -1.7109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3940   -1.6605    0.0604 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2807    1.6573   -0.4389 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.8785   -1.8067   -1.5928 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7176    1.4593    2.1100 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0962    0.0469    3.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7750   -3.0372   -0.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9765   -2.9654    0.0983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4904   -3.2245    1.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4016   -1.6268   -0.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4834   -0.0805    0.8357 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3492    0.0250   -1.8620 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0525    1.5862   -2.5806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0758   -2.4091   -0.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4954   -1.7541    1.1477 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8507    2.6639   -0.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9868   -2.6320   -2.2422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6720   -0.9793   -2.3071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7032   -2.4048   -2.3824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7668   -0.1592   -1.4701 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0862    0.9088   -0.5513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3976   -0.0710    1.1185 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 66  1  0  0  0  0
  2 28  1  0  0  0  0
  2 75  1  0  0  0  0
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  3  7  1  0  0  0  0
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 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 50  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
 20 23  1  0  0  0  0
 20 54  1  0  0  0  0
 20 55  1  0  0  0  0
 21 23  1  0  0  0  0
 21 56  1  0  0  0  0
 21 57  1  0  0  0  0
 22 25  1  0  0  0  0
 22 58  1  0  0  0  0
 22 59  1  0  0  0  0
 23 60  1  0  0  0  0
 24 61  1  0  0  0  0
 24 62  1  0  0  0  0
 24 63  1  0  0  0  0
 25 26  1  0  0  0  0
 25 64  1  0  0  0  0
 25 65  1  0  0  0  0
 26 27  1  0  0  0  0
 26 67  1  0  0  0  0
 26 68  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 69  1  0  0  0  0
 28 70  1  0  0  0  0
 28 71  1  0  0  0  0
 29 72  1  0  0  0  0
 29 73  1  0  0  0  0
 29 74  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
123976

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
7
4
6
2
5
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.68
13 0.14
16 -0.28
18 -0.29
2 -0.68
20 0.14
23 0.28
28 0.28
50 0.15
66 0.4
75 0.4
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 24 hydrophobe
1 29 hydrophobe
5 14 22 25 26 27 hydrophobe
5 3 4 7 10 12 rings
6 3 4 5 6 8 11 rings
6 5 6 9 13 16 18 rings
6 9 16 17 20 21 23 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
9

> <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>
0001E44800000003

> <PUBCHEM_MMFF94_ENERGY>
86.3952

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.916

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 13406794454022190862
10190206 1 17775292629628374337
10674148 151 17968100811801480598
10693767 8 14620797072110034773
10906281 52 17531258283096170710
11181472 205 18333736806643912508
11578080 2 18341333301397185175
11646440 116 15213014968827615612
12011746 2 17060066994760830170
12035758 1 14129057032168888883
12236239 1 17604423106786528506
12838862 33 16415474983484284776
12895837 130 18338801216776869381
13140716 1 14780405616272639086
13690498 29 17345182497642850679
13782708 43 9151175346190824005
13914758 101 18410857655463306434
14251764 18 17023183881122477211
14251764 30 9655578500240278485
14341114 328 17530964658126192051
14849402 71 16878515660141077925
14931854 50 17346049939117468206
15082195 135 18202291311928655064
15183329 4 17060622179376398755
15238133 3 18259980504946268360
15510800 12 8718541766305839357
15604295 49 18269550714780786920
15840311 113 18041279864307124407
16728433 281 18201447925948592841
17913733 40 15791728586175832649
17980427 23 17676489488322347719
18222031 100 15051737490879860554
20775438 99 13468961927856713229
21033648 29 18270669974060352856
21033650 10 18341331184521821899
21267235 1 16199605721860824074
21424621 283 18333450932929347379
21521239 73 15051735291465825092
21623969 137 13551468159444797457
21637258 2 10879995757112530251
21756936 100 18113337540213265851
21781055 127 17458351836839820092
21859007 373 17988627597900321808
22122407 14 17822868579203206213
22149856 69 13984940667725596967
2215653 11 16343708754815040578
22224240 67 16008748014113472603
22393880 68 17131263679135752799
23559900 14 16486693692356542554
23569914 152 16625761855424599797
23576562 1 17130978935984367757
255183 313 14707213236351354339
2838139 119 18271514330809233909
312425 54 12180111026977347853
3178227 256 14490192721955896676
3633792 109 18271814488925694566
3882209 13 16696691337500406727
3918712 181 18337104571741704949
392239 28 15647059291589744983
4093350 32 18040150722011307226
4098825 35 18411418384528460286
44249763 50 17845917628744744341
44802255 64 18130792287119776087
474113 269 17489031436569722230
5104073 3 14057539251127285309
5385378 56 16877937218198304890
54039377 194 12607397828864223981
5911458 16 18040158418028634349
59682541 35 12612754644470500060
59755656 215 17489872634886884266

> <PUBCHEM_SHAPE_MULTIPOLES>
585.07
19.63
2.57
1.86
15.31
0.93
-0.48
18.41
4.95
4.16
0.56
-1.66
-0.16
0.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
1211.148

> <PUBCHEM_SHAPE_VOLUME>
334

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
