9580616
  -OEChem-09192618383D

 45 46  0     0  0  0  0  0  0999 V2000
    1.6120   -1.1664   -0.7218 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7351   -2.8967   -0.8761 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7628    2.7472   -0.5193 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9147    0.7166   -0.2424 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8036   -0.8746    0.7030 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2487   -2.0393   -0.5898 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2782   -1.2437   -0.0791 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8088    0.5447    0.4207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0880   -0.4998    1.2626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0075    1.8313    0.2623 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8058    0.2285    0.0836 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3764    0.0591    0.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4781    0.7624    0.9699 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6614   -0.8216    0.4165 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3311    1.4427   -0.3586 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0744   -0.7579   -0.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1445    0.2891    0.8041 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5674    0.5565   -0.1352 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0422   -0.6577    0.3070 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7119    1.6068   -0.4681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5698   -1.8850   -0.2143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0920   -1.5078   -0.5238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0568    3.9633   -0.7250 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7315   -0.3977    0.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7778    0.7773    0.8794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0402    0.1452   -0.5742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7177   -1.3857    1.3891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8894   -0.0998    2.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0546    1.6315   -0.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8034    2.2709    1.2457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9964   -0.3408    1.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7554    1.5782    1.6263 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2753   -1.7736    0.7736 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6798    2.2718   -0.6250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7136    0.7028    1.3187 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6490   -1.5130    0.5840 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1153    2.5546   -0.8137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9228   -2.3197   -1.2566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9782   -2.7542   -1.2579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6843    4.6284   -1.3244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1250    3.7791   -1.2686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8455    4.4509    0.2316 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6191   -0.6567    1.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5528   -1.2546   -0.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7735   -0.0945   -0.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 16  1  0  0  0  0
  2 21  2  0  0  0  0
  3 10  1  0  0  0  0
  3 23  1  0  0  0  0
  4 18  1  0  0  0  0
  4 24  1  0  0  0  0
  5  9  1  0  0  0  0
  5 21  1  0  0  0  0
  5 31  1  0  0  0  0
  6  7  1  0  0  0  0
  6 21  1  0  0  0  0
  6 39  1  0  0  0  0
  7 22  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 13  2  0  0  0  0
 13 17  1  0  0  0  0
 13 32  1  0  0  0  0
 14 19  1  0  0  0  0
 14 33  1  0  0  0  0
 15 20  2  0  0  0  0
 15 34  1  0  0  0  0
 16 17  2  0  0  0  0
 16 22  1  0  0  0  0
 17 35  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 36  1  0  0  0  0
 20 37  1  0  0  0  0
 22 38  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
 23 42  1  0  0  0  0
 24 43  1  0  0  0  0
 24 44  1  0  0  0  0
 24 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9580616

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
61
64
12
43
10
28
45
36
26
55
53
44
31
58
54
47
11
49
22
3
56
46
30
23
59
17
27
8
35
33
42
20
6
57
4
13
16
66
63
50
52
65
14
29
21
41
25
34
24
51
2
39
5
48
32
40
68
19
7
37
9
62
60
15
18
67
38

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.08
10 0.28
11 0.05
12 -0.01
13 -0.15
14 -0.15
15 -0.15
16 -0.05
17 -0.15
18 0.08
19 -0.15
2 -0.38
20 -0.15
21 0.5
22 0.47
23 0.28
24 0.28
3 -0.56
31 0.37
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.06
39 0.37
4 -0.36
5 -0.73
6 -0.37
7 -0.51
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0092304800000001

> <PUBCHEM_MMFF94_ENERGY>
57.9889

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.641

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18335708243597543147
10066227 112 18412824689991419905
100830 39 18411700963718129585
10299344 5 18410856607349205650
10577160 183 17346026797153631263
10666366 153 18130517340936031718
10670039 82 18341325665810203211
11273773 118 18114175316227666069
11646440 116 15140678098831048758
11973863 73 18114170896970537066
12091667 2 18409168848579401179
12236239 1 18270965760416959910
13167372 99 18335139804027090300
13885169 127 18411699906607347087
13914758 101 18408325484484657130
14251752 14 18413108363780123385
14251764 18 18341613767083207750
14428016 248 17676778651928639716
15142383 8 18413669106853590360
15183329 4 18410287038450053227
15419008 91 17846202393956964144
15461852 350 17989201582315562991
15604295 49 18341326812414582112
16120349 189 18115857500984982709
20281389 69 18341332266647377841
21267235 1 18343306998864797758
21315763 28 18341050838446218015
23081809 10 18335415815652744430
4073 2 18042127729522281178
5372103 7 17606664844505242285
59521270 166 18411420614528915278
59567204 34 18412825772756084913
59682541 35 11674882217099439438
6327066 14 18265328418784349533
6328613 192 18410294730958039553
999808 66 7853852793839319217

> <PUBCHEM_SHAPE_MULTIPOLES>
474.93
25.68
3
0.93
9.87
2.05
0.07
8.5
-0.4
-9.2
-1.2
-0.77
-0.01
-0.1

> <PUBCHEM_SHAPE_SELFOVERLAP>
956.731

> <PUBCHEM_SHAPE_VOLUME>
281.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$