56695345
  -OEChem-05042401013D

 37 39  0     0  0  0  0  0  0999 V2000
   -1.1175   -2.0247   -0.0494 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1680    2.2179   -0.2735 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7245    2.7636    0.9179 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6208    0.2342    0.1796 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6163   -2.6558   -0.1523 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9491   -0.4112    0.1202 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6941   -0.0040    0.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9792    0.7586    0.2160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1758   -0.0367   -0.3492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6975   -1.3819   -0.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3716    0.5232    0.1824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4184   -0.4683    0.0985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0392   -1.5423   -0.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8658   -2.1791   -0.1257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0301    1.9162    0.3253 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8851   -1.4689   -0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6174    3.5753   -0.1993 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3202   -1.0831    0.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4693   -1.8340   -0.0553 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9459    3.6947   -0.9151 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5450   -0.9194    0.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9766    0.3253    0.1840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1661    0.9809    1.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9095    1.7181   -0.3087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3242    0.2337   -1.4025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0847    0.2706    0.1815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9461   -2.1290   -0.3976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8141   -3.2622   -0.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3374    0.5233    0.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1220    4.2286   -0.6753 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7336    3.8620    0.8515 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5298   -2.9063   -0.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3173    4.7227   -0.8818 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8492    3.3865   -1.9613 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6902    3.0350   -0.4573 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6023   -1.1397    0.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3774    1.3224    0.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 12  1  0  0  0  0
  2 15  1  0  0  0  0
  2 17  1  0  0  0  0
  3 15  2  0  0  0  0
  4 18  1  0  0  0  0
  4 22  1  0  0  0  0
  5 16  2  0  0  0  0
  6 12  1  0  0  0  0
  6 16  1  0  0  0  0
  6 29  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 13  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  2  0  0  0  0
 11 15  1  0  0  0  0
 13 14  2  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 16 18  1  0  0  0  0
 17 20  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 19  2  0  0  0  0
 19 21  1  0  0  0  0
 19 32  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
 21 22  2  0  0  0  0
 21 36  1  0  0  0  0
 22 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56695345

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
17
7
2
20
8
19
27
13
23
24
11
5
22
29
21
25
4
15
14
12
26
3
9
16
28
6
10
18

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.08
10 -0.01
11 -0.09
12 0.1
13 -0.29
14 -0.11
15 0.81
16 0.71
17 0.28
18 0.05
19 -0.15
2 -0.43
21 -0.15
22 -0.01
27 0.15
28 0.15
29 0.37
3 -0.57
32 0.15
36 0.15
37 0.15
4 -0.28
5 -0.57
6 -0.49
7 -0.18
8 0.18
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
5 1 7 10 11 12 rings
5 4 18 19 21 22 rings
6 7 8 9 10 13 14 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>
9

> <PUBCHEM_CONFORMER_ID>
03611A3100000001

> <PUBCHEM_MMFF94_ENERGY>
38.81

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.585

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18337952281788210790
10670039 82 18263943064055243742
10906281 52 18339100236299474687
1100329 8 18338236093169342003
11045515 52 18187362095279586165
11963148 33 17327735609741242547
12107183 9 17473259877970850146
12166972 35 17749111080475315846
12236239 1 17967532354750906938
13004483 165 18265602208846021571
13140716 1 18339654437873694561
138480 1 14663294983483588348
14347332 77 18193274084062538166
14787075 74 18259987101805181194
14931854 50 18046656614044195108
15196674 1 18411981364593982226
15352361 1 18410855460381414856
15927050 60 17621040197842016948
15961568 22 18410017641865625044
167882 2 18118126002776676604
17980427 23 17703797998745104705
18336668 15 18114184146438236324
18681886 176 18339357565397432250
19591789 44 16464464027789595738
200 152 18411134732008695903
20612939 158 18335982090617351501
20642791 178 18335714870094225357
21029758 11 18411978079191836211
21267235 1 18411707599147176683
21857420 4 15832775786092480862
221490 88 18119251903015653179
2297311 6 18342748390353348510
23352939 185 18273217508047388600
23366157 5 17969782084390115197
23402539 116 18412820265943178446
23557571 272 18201162031739424086
23559900 14 18339913913827532833
23622692 118 17915167147933516143
25147074 1 18129954506825316427
335352 9 18411417307303584581
34934 24 18337387133075479355
5104073 3 18341331106795829082
5283173 99 18116141191310048165
59755656 215 18338802209036296526
6443956 14 18409166653413347468
7364860 26 18267303329823131737
9981440 41 17327457437388089320

> <PUBCHEM_SHAPE_MULTIPOLES>
428.14
10.71
3.81
0.7
3.5
3.98
-0.01
-5.62
-0.39
1.22
-0.49
-0.05
0.22
-0.66

> <PUBCHEM_SHAPE_SELFOVERLAP>
912.899

> <PUBCHEM_SHAPE_VOLUME>
239.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$