65062514
  -OEChem-05112418283D

 37 38  0     1  0  0  0  0  0999 V2000
   -1.2196   -0.9813    1.3485 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0588    3.0280    0.9972 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2624    2.6369   -1.0985 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7915   -1.1359    0.2589 N   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3506   -0.4523   -1.1725 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6700   -1.7119   -0.5150 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2290    0.1095   -0.3569 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8843   -2.0962    0.3346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6169   -1.0323   -0.2515 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0602   -1.7070   -2.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9708    0.9721    0.6597 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4295   -3.3957    0.9769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5958   -0.1045    0.7916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4892    0.0846   -0.5895 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4258    2.2788    0.0583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6909    0.3812    1.5242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5164    0.7847   -1.2588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6935    1.0706    0.8377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6094    1.2709   -0.5357 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4718   -2.7540   -0.2465 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8756   -0.0510   -1.2303 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3762    0.7118   -0.6981 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3688   -2.3054   -0.6252 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6699   -1.6935    0.9843 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0075   -2.2105   -2.2197 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3002   -2.2654   -2.5728 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0771   -0.7098   -2.4631 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8664    0.4641    1.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3128    1.1993    1.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7799   -3.2255    1.8425 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9278   -4.0651    0.2715 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3064   -3.9444    1.3405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7632    0.2285    2.5967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4607    0.9469   -2.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5497    1.4547    1.3860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3989    1.8095   -1.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3664    3.8858    0.6342 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 13  1  0  0  0  0
  2 15  1  0  0  0  0
  2 37  1  0  0  0  0
  3 15  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5 14  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 20  1  0  0  0  0
  7 11  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 12  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 15  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 33  1  0  0  0  0
 17 19  1  0  0  0  0
 17 34  1  0  0  0  0
 18 19  2  0  0  0  0
 18 35  1  0  0  0  0
 19 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65062514

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
5
80
54
90
74
68
38
48
30
106
105
109
102
76
110
98
66
92
2
94
52
57
95
67
82
3
33
39
73
107
21
103
47
89
24
6
75
93
22
83
36
12
84
26
46
51
101
69
62
45
34
87
111
56
96
65
72
4
100
64
55
19
71
17
44
113
1
11
63
108
60
32
16
37
28
85
10
8
15
49
23
99
88
41
7
20
104
50
13
53
25
9
91
97
18
29
31
40
70
81
43
78
35
61
58
42
79
14
59
27
112
86
77

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.08
11 0.06
13 0.04
14 0.23
15 0.66
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.65
3 -0.57
33 0.15
34 0.15
35 0.15
36 0.15
37 0.5
4 -0.81
5 -0.57
6 0.45
7 0.27
8 0.27
9 0.2

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 4 cation
1 5 acceptor
3 2 3 15 anion
5 1 5 9 13 14 rings
6 13 14 16 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
1

> <PUBCHEM_CONFORMER_ID>
03E0C67200000005

> <PUBCHEM_MMFF94_ENERGY>
36.0481

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.649

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 71 14692568827858817377
10498660 4 18059860622420432417
11640471 11 18060128881966902342
12633257 1 16733817730971169208
12930653 34 18117564139502722410
13134695 92 18119801413963729246
13583140 156 18261396598782627283
13675066 3 17458916929285557027
13828863 39 16301497541600551156
14142880 1 18051680337550749788
14178342 30 17605006981472833411
14251764 30 13552010176561672768
14251764 38 18196652891705462377
14251764 75 18197787797668192600
15295992 7 17970633987295938625
15342168 16 18272660043300161461
1798214 55 18341897454036693128
1813 80 17698732406815809414
18186145 218 18339930303380763439
18785283 64 18186521012503598426
19765921 60 18200594825315397378
19784866 34 18270115841775478216
19786989 88 18272652316390141687
20681677 76 18333450937213778011
21033648 29 17458898250230109589
21065201 7 16081659855334212475
21475661 188 18043805399466680869
21524375 3 18198340856733034102
21756936 100 17901956562870038276
21864079 5 17988375762561446745
2255824 54 18270400486322209854
22892500 29 18261670359728867062
23175994 123 18046628897607265922
23557571 272 17313399928213526185
23559900 14 17313678031525273999
283562 15 17762889266488621694
31174 14 18189054205083239998
3286 77 17970635086570462219
394222 165 18343014519417120682
474 4 18341608209337010867
49207404 50 17968106351407218841
495365 180 17968089764507557939
56616090 278 18339094717382264726
633830 44 18059025969157622451
7970288 3 7925371635322185896
9971528 1 17773592707458452110
9981440 41 18192701457125105082

> <PUBCHEM_SHAPE_MULTIPOLES>
373.16
8.81
3.14
1.52
5.5
0.76
0.24
5.76
-1.43
-6.04
-0.45
0.48
-0.27
0.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
766.433

> <PUBCHEM_SHAPE_VOLUME>
217.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$