369599
  -OEChem-09042108163D

 35 37  0     0  0  0  0  0  0999 V2000
    0.6437    0.6994    0.1316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8206    2.2537    0.4620 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0502   -2.4139   -0.1629 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5610   -3.1657   -0.3254 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1745   -0.9037   -0.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6941    0.3957    0.1309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4400   -0.0933    0.1478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5486   -1.1544   -0.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9608    1.2084    0.3021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5875    1.4545    0.2940 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5552   -0.3319   -0.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2101   -2.0016   -0.1907 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2171   -1.6225   -0.1862 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9658    0.1047   -0.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9143   -0.3463    0.1578 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9587   -0.7524    0.4668 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3141    1.3768   -0.4759 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2910   -0.3400    0.4874 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6466    1.7891   -0.4554 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350    0.9306    0.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2655    2.9130   -0.7216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2154    2.4689    0.4150 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9311   -2.4251   -0.3293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2989   -0.3596   -0.8669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4603    0.4138    0.7259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1527   -1.3030    0.6349 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7294   -1.7412    0.8550 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5657    2.0632   -0.8643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3358   -3.0593   -0.2727 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0603   -1.0061    0.8669 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9151    2.7778   -0.8159 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6723    1.2519    0.0429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7734    2.2127   -1.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9733    3.6947   -0.4324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4210    3.3800   -1.2381 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  1  0  0  0  0
  2 21  1  0  0  0  0
  3  8  1  0  0  0  0
  3 29  1  0  0  0  0
  4 12  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  5 12  1  0  0  0  0
  6 10  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 15  1  0  0  0  0
  9 10  1  0  0  0  0
 10 22  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 13 23  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 16 27  1  0  0  0  0
 17 19  2  0  0  0  0
 17 28  1  0  0  0  0
 18 20  2  0  0  0  0
 18 30  1  0  0  0  0
 19 20  1  0  0  0  0
 19 31  1  0  0  0  0
 20 32  1  0  0  0  0
 21 33  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
369599

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.16
10 -0.15
11 0.05
12 0.47
13 -0.14
14 0.03
15 0.14
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.36
20 -0.15
21 0.28
22 0.15
23 0.15
27 0.15
28 0.15
29 0.45
3 -0.53
30 0.15
31 0.15
32 0.15
4 -0.57
5 0.09
6 0.08
7 -0.14
8 0.08
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
5

> <PUBCHEM_CONFORMER_ID>
0005A3BF00000001

> <PUBCHEM_MMFF94_ENERGY>
77.5413

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.55

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17547290459272327582
10498660 4 18340773649905027396
10616163 171 18339927138137858270
12107183 9 17974278825302724818
12173636 292 18411978095902064372
12236239 1 18040432213465915890
12390115 104 18200892689829423649
12403259 118 18260823787357343608
12403814 3 17967246511776210029
12596602 18 17313384577552238408
12916748 109 18411145752788957578
13103583 49 7997108254032898973
13140716 1 17978517760239408259
13167823 11 18334574668288717362
13785724 45 17688867541399984002
138480 1 17546730348302474551
14767858 380 18270943688812245589
14790565 3 18410015433498281208
15042514 8 18194406817072438235
15196674 1 18411138004826035786
16752209 62 18270386282706840114
17834072 32 18410576145620669564
17980427 23 17894921715370692517
20510252 161 18272940443912328914
20645477 70 16558486205602847486
20715895 44 18192707839215086165
21033648 29 18343007904940930432
21065198 48 18261388966888901778
21236236 1 18412543215336274197
21267235 1 18409739477512107618
21279426 13 18270687437856639150
22182313 1 18199488609180667663
23227448 37 18410855451712638757
23366157 5 18045225942229450338
23402539 116 18271238425745840334
23559900 14 18129948854411368022
245318 6 16593386048967913404
335352 9 18338516314590355678
34797466 226 17702956945264183708
350125 39 18411703222833848137
3545911 37 18341617027474568628
4214541 1 18410293614361436048
474229 33 18412265055884691291
5104073 3 18408604729898568728
559249 180 18409444753125752354
59755656 215 18269559330431376566
6327066 14 18262231106649318333
633830 44 18200877244942066860
77779 3 18409731781347178208
9709674 26 18341621451265114150
9981440 41 18408042892574259651

> <PUBCHEM_SHAPE_MULTIPOLES>
408.69
11.27
2.77
0.7
7.61
0.23
0.01
-5.46
-0.39
-2.56
0.48
0.03
-0.1
-0.27

> <PUBCHEM_SHAPE_SELFOVERLAP>
904.87

> <PUBCHEM_SHAPE_VOLUME>
218.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$