95086
  -OEChem-10271502433D

 36 37  0     0  0  0  0  0  0999 V2000
   -3.5747   -1.7767   -1.4754 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3802   -1.0675    2.0415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8190   -1.8333   -1.3928 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6234   -1.0928    1.9773 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0808    3.2415    1.7232 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7498    1.5677   -2.0727 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8024    0.1933   -0.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6456    0.1902   -0.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4931   -0.8172   -0.7793 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3170   -0.4522    0.9914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5055    1.2248    0.5119 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3684    0.8404   -1.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8870   -0.7962   -0.8258 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7113   -0.4443    1.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8994    1.2459    0.4652 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7626    0.8484   -1.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5902    0.2353   -0.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4341    0.2060    0.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6329    2.3205    1.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5167    1.5251   -2.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9478   -2.9217   -0.7114 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7238   -2.4373    1.8427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9621    2.0106    1.0332 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8467    1.3415   -1.8624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6769    0.2446   -0.2452 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5205    0.2039    0.0768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7333    2.2825    1.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9308    2.0142   -2.8492 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1400   -1.7357   -1.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2558   -1.4352    2.6319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6174   -2.6353    0.1058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0616   -3.4251   -0.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4770   -3.6155   -1.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4236   -2.5370    1.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8295   -3.0404    1.6564 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2098   -2.8039    2.7510 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 21  1  0  0  0  0
  2 14  1  0  0  0  0
  2 22  1  0  0  0  0
  3  9  1  0  0  0  0
  3 29  1  0  0  0  0
  4 10  1  0  0  0  0
  4 30  1  0  0  0  0
  5 19  2  0  0  0  0
  6 20  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  8 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 11 23  1  0  0  0  0
 12 16  2  0  0  0  0
 12 24  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  2  0  0  0  0
 15 17  1  0  0  0  0
 15 19  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  1  0  0  0  0
 17 25  1  0  0  0  0
 18 26  1  0  0  0  0
 19 27  1  0  0  0  0
 20 28  1  0  0  0  0
 21 31  1  0  0  0  0
 21 32  1  0  0  0  0
 21 33  1  0  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
 22 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
95086

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1
4
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.36
10 0.08
11 -0.15
12 -0.15
13 0.08
14 0.08
15 0.09
16 0.09
17 -0.15
18 -0.15
19 0.42
2 -0.36
20 0.42
21 0.28
22 0.28
23 0.15
24 0.15
25 0.15
26 0.15
27 0.06
28 0.06
29 0.45
3 -0.53
30 0.45
4 -0.53
5 -0.57
6 -0.57
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 donor
1 5 acceptor
1 6 acceptor
6 7 9 11 13 15 17 rings
6 8 10 12 14 16 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
14

> <PUBCHEM_CONFORMER_ID>
0001736E00000002

> <PUBCHEM_MMFF94_ENERGY>
87.453

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.598

> <PUBCHEM_SHAPE_FINGERPRINT>
10369192 42 15359991116472025894
11049842 53 17985842440558020334
11578080 2 17902468788458249789
11796584 16 17631466570598462774
12236239 1 18334574637659515205
12549972 3 16343431583084584131
12553582 1 17986106542624367567
12596599 1 18188198815038564243
12714826 92 17346329236070986639
12788726 201 18339929337071384619
12892183 10 17914867964326407706
13009979 54 18337663140189433970
13140716 1 18059003021405836081
13538477 17 18411973663870438825
13583140 156 16843853461639003610
14178342 30 18200584800814352831
14739800 52 18129081460028117504
15806764 133 16773804726594336568
15842332 3 18335139773803940256
16752209 62 18130784581626316455
16945 1 18131631175847150925
173720 79 18268986489289851305
17818456 19 18054224332827514272
1813 80 17825949218016926730
18186145 218 14779817222652997983
19049666 15 16415205528939432459
19422 9 18334566945378577163
20600515 1 17774146899883984256
20645477 70 16877653569967907874
21065201 7 17775570823070124580
21618674 53 18264509354538860785
21756936 100 18044122191938217908
22112679 90 18409441462415931892
22182313 1 16343982503040045280
2255824 54 17822005381424314706
23419403 2 14448139807765303078
23503958 8 18270098159295088859
23557571 272 17275382101332382585
23559900 14 17346042156610341180
23598291 2 18334575728839593462
25147074 1 18334858307359089880
266924 1 18334858341776844159
312423 11 18334294266521191010
458136 41 16951430813519756068
474 4 17750527328608802452
6049 1 16487260996937010889
621550 5 16844181240736844123
633830 44 17896910757706726500
7097593 13 18121206589428323362
7615 1 18334850610799073796
77492 1 18334573538137331373
7808743 9 18129678416857438977
88987 49 18059855030341117473
9849439 229 17628360364008524873

> <PUBCHEM_SHAPE_MULTIPOLES>
417.53
8.55
2.77
2.03
1.43
0.33
-0.15
-0.24
0.92
-1.88
-0.55
1.35
-0.07
-4.86

> <PUBCHEM_SHAPE_SELFOVERLAP>
905.191

> <PUBCHEM_SHAPE_VOLUME>
228.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$