62208
  -OEChem-10171908323D

 40 41  0     0  0  0  0  0  0999 V2000
   -4.2490   -0.3095    0.0182 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8374    0.2567    0.0048 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7006    0.5178    0.0188 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6346   -1.3362    0.0204 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3692   -0.6705    0.0052 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8497    1.4995   -0.0076 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5330    0.8360    0.0073 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7386   -0.5989   -0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0137    0.7658   -0.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8844    0.6077    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4511    0.4478    0.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1026    0.5324    0.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6337   -0.5009   -0.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7301   -1.5806   -0.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8552   -0.3301    0.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3517    1.1947   -0.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0563   -1.1360   -0.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3637    0.2266   -0.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5135   -0.1174    0.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9821   -0.5830   -0.0505 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2270    0.2781   -0.0238 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8217   -1.5205    0.0120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5019    1.0735    0.9190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4816    1.1141   -0.8511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1118    1.1728    0.9203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1048    1.1865   -0.8505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5891   -1.1161   -0.9242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5979   -1.1769    0.8456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8415   -0.9703    0.9180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8491   -0.9766   -0.8580 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4889   -2.6375    0.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6010    2.2510   -0.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2540    1.8131    0.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8625   -1.8654   -0.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4041    0.5414   -0.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9634   -1.1753   -0.9722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9851   -1.2625    0.8092 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2557    0.8863    0.8862 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2339    0.9722   -0.8707 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1295   -0.3380   -0.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2 13  1  0  0  0  0
  2 20  1  0  0  0  0
  3 15  1  0  0  0  0
  3 19  1  0  0  0  0
  4 19  2  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 22  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 10  1  0  0  0  0
  7 19  1  0  0  0  0
  7 33  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  2  0  0  0  0
  9 16  2  0  0  0  0
 11 13  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 15  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 17  1  0  0  0  0
 14 31  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 18  1  0  0  0  0
 16 32  1  0  0  0  0
 17 18  2  0  0  0  0
 17 34  1  0  0  0  0
 18 35  1  0  0  0  0
 20 21  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
62208

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
35
10
6
26
53
47
5
44
43
24
25
1
20
32
18
41
23
45
29
51
50
12
48
9
13
34
14
55
37
52
16
4
39
40
30
33
15
54
28
22
19
8
42
38
49
36
27
46
11
7
31
2
21
17

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.56
10 0.25
11 0.28
12 0.28
13 0.28
14 -0.15
15 0.28
16 -0.15
17 -0.15
18 -0.15
19 0.78
2 -0.56
20 0.28
22 0.27
3 -0.43
31 0.15
32 0.15
33 0.37
34 0.15
35 0.15
4 -0.57
5 0.03
6 -0.57
7 -0.49
8 -0.15
9 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

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

> <PUBCHEM_CONFORMER_ID>
0000F30000000003

> <PUBCHEM_MMFF94_ENERGY>
36.4323

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.665

> <PUBCHEM_SHAPE_FINGERPRINT>
10050765 1 18050286973393639689
10299344 5 18202001036668858671
11315181 36 18272937133863894841
13533116 47 17704072855440995094
13885169 127 18335701620837249581
14123256 10 18113617885444350113
14251764 18 18273501169183609977
14251764 46 18410573989446418435
15419008 47 17385715907642997829
15510794 2 18260834813582832523
16120349 18 18336545014521900844
21267235 1 18411421691531770228
21315763 28 18412545410302225121
22224240 67 17458344156557242235
232437 2 18413108377978776095
23521765 1 18342176674603388065
249057 3 16008753537330599471
28498 318 18409729547848139839
33684 2 18410573985156725907
4073 2 18041002907520114202
4325135 7 18343582945680320535
5283156 175 18060702779992362643
59755656 520 18114456842734265731
67123 10 18411136953123453223
8209 1 18409448090293923813

> <PUBCHEM_SHAPE_MULTIPOLES>
393.75
31.13
1.21
0.59
66.85
0.1
0
1.93
-0.43
-2.03
0
-0.02
0
-0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
811.208

> <PUBCHEM_SHAPE_VOLUME>
227.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$