92775
  -OEChem-06042102373D

 32 34  0     1  0  0  0  0  0999 V2000
    0.5042   -0.6617   -0.0253 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0711    3.1277   -0.1493 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2525   -0.4725   -2.1156 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8331   -2.5984   -0.0207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7620   -0.6999    0.2068 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2237    0.4513    0.5167 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1145    1.7418   -0.2275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7037    0.1433    0.4307 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5949    1.9993   -0.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4556    0.8008   -0.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8610   -0.4643   -0.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3084   -0.0267   -0.8143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4609    0.0301    1.5963 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8471    0.9268   -0.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6616   -1.6073   -0.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6718   -0.3102   -0.8939 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0514   -1.4838   -0.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6423   -0.2197   -0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8243   -0.2533    1.5166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4298   -0.4234    0.2715 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0587    0.5504    1.5754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4260    2.5878    0.2115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1190    1.6880   -1.2967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7209    0.0487   -1.7257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0038    0.1600    2.5735 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3266    1.9014   -0.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2052   -2.5940   -0.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4093   -0.3402    2.4282 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7241   -0.1143   -0.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5770   -0.3577   -2.8058 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7675   -2.3282   -0.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0115   -0.7855   -0.7297 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 11  1  0  0  0  0
  2  9  2  0  0  0  0
  3 16  1  0  0  0  0
  3 30  1  0  0  0  0
  4 17  1  0  0  0  0
  4 31  1  0  0  0  0
  5 20  1  0  0  0  0
  5 32  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 24  1  0  0  0  0
 13 19  2  0  0  0  0
 13 25  1  0  0  0  0
 14 18  2  0  0  0  0
 14 26  1  0  0  0  0
 15 17  2  0  0  0  0
 15 27  1  0  0  0  0
 16 20  2  0  0  0  0
 17 18  1  0  0  0  0
 18 29  1  0  0  0  0
 19 20  1  0  0  0  0
 19 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
92775

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
3
6
12
8
9
2
7
11
4
10

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.36
10 0.09
11 0.08
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 0.08
17 0.08
18 -0.15
19 -0.15
2 -0.57
20 0.08
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.53
30 0.45
31 0.45
32 0.45
4 -0.53
5 -0.53
6 0.42
7 0.06
8 -0.14
9 0.42

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 donor
1 5 donor
6 1 6 7 9 10 11 rings
6 10 11 14 15 17 18 rings
6 8 12 13 16 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
90

> <PUBCHEM_CONFORMER_ID>
00016A6700000001

> <PUBCHEM_MMFF94_ENERGY>
55.2421

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.631

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 17846500344301185699
10498660 4 15647319828431933647
11471102 20 18336267924574482216
11796584 16 16515396340467769194
12236239 1 17846502551893244441
12363563 72 18263089833788214898
12403259 415 17530678840600162493
12553582 1 18411989031358499462
12616971 3 18060140968405747909
13134695 92 18410012152211839116
13140716 1 18122907805222060456
13533116 47 18342460391363156065
13544653 18 18335988575595890668
13760787 5 18412827988336132894
13862211 1 18337673019263314322
14386348 63 17749111110191816403
15788980 27 18342174449372472479
15848700 24 18409728435652076612
15848702 151 18412548690886742147
15961568 22 15792583035169516868
17349148 13 17988925578256807279
17357779 13 18114455695402647477
1813 80 18199765673425912316
18186145 218 17530962488677357057
18222031 100 18343019961251317462
200 152 18343300362259208049
20645477 70 18261392282028732192
21033648 29 17749659779558709957
21033650 10 15647617731437147996
21065201 7 16443060634101254025
21267235 1 18340495482643744550
21641784 216 17969243174102295924
21728266 224 16773505642794810431
221357 26 18260258638765580965
221490 88 18190468344519218138
2255824 54 18270124638037194708
22646028 1 17989486324955114307
22646028 28 18060420222441352263
23175994 123 18040722463266826461
23402539 116 18340206272077389082
23557571 272 16950278537865438061
23559900 14 17240488034662043162
2871803 45 18113901520573573418
314194 84 18413107255995494090
34797466 226 16515699848189124302
46194498 28 17386011727234801117
465052 167 18341621420556647918
474 4 18055350498959506504
5104073 3 18268143167997250304
5161694 15 17676202485590409477
5281201 14 17749110001905839461
573450 72 17132117939904371979
602551 16 15338831014504055031
7471813 234 18059851774719335017
77492 1 17775011227718458153
7970288 3 18338235938688371050
9709674 26 18115313422199851531
9971528 1 18413105061435816248
9981440 41 17192052563200094536

> <PUBCHEM_SHAPE_MULTIPOLES>
382.24
10.85
2.03
1.14
4.49
0.78
0.1
-5.07
0.55
-3.29
0.13
1.84
-0.12
-0.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
847.654

> <PUBCHEM_SHAPE_VOLUME>
203.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
