56697206
  -OEChem-04252407303D

 34 35  0     0  0  0  0  0  0999 V2000
   -3.1704    2.4040    0.2338 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9240   -0.2989    1.2945 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9795   -2.1540    0.8535 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8063    1.4586   -0.3125 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9211   -0.0332    0.5509 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4896    1.8234   -0.0436 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2668   -0.5502    0.8524 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4618   -0.3835    0.2753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8616   -0.9581    0.5881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8165    1.3644    0.2475 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6784    1.0389   -0.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081   -1.0635   -0.4052 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5276   -1.2002    0.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3343    3.2530   -0.3614 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9139   -0.8042    0.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2353   -2.2164   -1.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0512   -0.5389   -0.8734 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5673   -0.7737   -1.2050 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9149   -0.3298   -1.0754 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2402   -0.0377    0.2309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8898    0.1697    1.3895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1690   -1.3932    1.5494 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4134   -2.2556    0.5282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9234    3.4982   -1.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7080    3.5107   -0.5682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6668    3.8570    0.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8520   -2.6090   -1.9114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0733   -3.0442   -0.3975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2817   -1.9151   -1.5370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5587    0.2724   -0.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5172   -0.9203   -1.7760 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1066   -1.0546   -2.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6103   -0.2294   -1.8985 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1877    0.3166    0.6114 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 15  1  0  0  0  0
  2 20  1  0  0  0  0
  3  9  2  0  0  0  0
  4 11  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 14  1  0  0  0  0
  7 12  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  2  0  0  0  0
 12 16  1  0  0  0  0
 12 17  2  0  0  0  0
 13 15  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
 14 26  1  0  0  0  0
 15 18  2  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 19  1  0  0  0  0
 18 32  1  0  0  0  0
 19 20  2  0  0  0  0
 19 33  1  0  0  0  0
 20 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56697206

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.38
10 0.5
11 0.62
12 -0.28
13 -0.11
14 0.3
15 -0.01
16 0.14
17 -0.3
18 -0.15
19 -0.15
2 -0.08
20 -0.11
23 0.15
3 -0.57
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
4 -0.57
5 -0.42
6 -0.42
7 0.44
8 0.03
9 0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 3 acceptor
1 4 acceptor
5 2 15 18 19 20 rings
6 5 6 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0361217600000001

> <PUBCHEM_MMFF94_ENERGY>
64.1313

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18261112941508303929
10498660 4 18336265622466827708
10906281 52 18337410291016477659
11132069 177 18339928099819791720
11315181 36 17749115500265616738
11680986 33 18121220045618630569
12236239 1 17385724699519718322
12553582 1 18335711549841496938
12788726 201 18335135349977206152
13140716 1 18191596464876673907
13583140 156 15195290776631131851
14081887 123 18269263587193662872
14911166 2 18261110798467621427
15196674 1 18336830784433609290
15848700 24 18412824715818979628
15961568 22 18266734861275397128
16752209 62 18261390022896988194
16945 1 18334303066977674602
17349148 13 18040992926015929402
17357779 13 18339912788219086165
18222031 100 18342171197971628406
18769570 83 15213288704009547653
19141452 34 17988647415158850303
19862831 5 17894628175408684543
200 152 18334571352183678519
20510252 161 18339929199595235376
20871999 31 18408889511910425740
21029758 11 18410854386518544529
21236236 1 18411700946063058408
21267235 1 18411426137281967899
21634736 98 18338514252599676685
221490 88 18047474714523494323
2334 1 18335988635752202961
23402539 116 18411415111562764559
23419403 2 17772441656070228193
23557571 272 18202568354203002428
23559900 14 18269548510765595296
25147074 1 18044085761603302130
2748010 2 17255413033479277817
3009799 131 18335968836079153325
3268164 11 18411133619400754223
3286 77 17203607120373811993
34934 24 18190459359880034657
474 4 16662073506975162180
5104073 3 18337674101351922026
5283173 99 18115292402466777469
532947 4 17979640361854369652
53917941 68 18189324681107804157
6913067 236 18058712672562792742
81228 2 18336840688448943448

> <PUBCHEM_SHAPE_MULTIPOLES>
397.59
9.83
2.59
1.08
4.88
1.77
-0.03
-2.9
-1.81
-2.6
-0.32
0.41
-0.31
-0.4

> <PUBCHEM_SHAPE_SELFOVERLAP>
815.663

> <PUBCHEM_SHAPE_VOLUME>
231.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$