62799513
  -OEChem-04242401343D

 40 41  0     1  0  0  0  0  0999 V2000
   -4.0586   -1.6047    0.7721 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8159   -0.4560   -1.8520 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5096   -1.5929    0.5876 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4240    3.3315   -0.1334 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0698   -0.9762   -0.7551 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8529    1.9721    0.2620 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9868    1.5068   -0.6967 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3000    1.0296    0.3447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6126    0.1981   -0.2712 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0301    0.7185   -0.8024 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6486    0.4598    1.5692 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1091   -0.1621   -0.7250 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7274   -0.4211    1.6466 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1241    4.0330    1.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4577   -0.7320    0.4995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6959    0.0594    0.5707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7519   -1.9904   -0.2712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4640   -3.4109   -0.5683 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3939    0.1690   -3.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7999   -2.1316    1.8762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3308    2.0397    1.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7798    2.2666   -0.7282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6197    1.4047   -1.7259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2279    3.8564   -0.4774 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7235    1.1932   -1.7278 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0896    0.6923    2.4718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9403   -0.8253    2.6302 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4211    5.0415    0.7031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6088    4.1407    1.8162 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0217    3.5456    1.4030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2741    0.8284    1.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2276   -3.9638    0.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3174   -3.8909   -1.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6033   -3.4954   -1.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0643   -0.1798   -3.8552 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5011    1.2580   -3.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3817   -0.1398   -3.3455 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6639   -2.7944    1.7611 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9751   -2.7469    2.2515 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0922   -1.3487    2.5843 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  2 12  1  0  0  0  0
  2 19  1  0  0  0  0
  3 15  1  0  0  0  0
  3 20  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 24  1  0  0  0  0
  5  9  1  0  0  0  0
  5 17  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 16  2  0  0  0  0
 10 12  1  0  0  0  0
 10 25  1  0  0  0  0
 11 13  2  0  0  0  0
 11 26  1  0  0  0  0
 12 15  2  0  0  0  0
 13 15  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 18  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
62799513

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
67
79
130
103
64
51
97
126
10
12
93
113
87
114
104
40
8
77
110
109
74
80
124
129
76
16
66
120
38
115
108
100
90
19
56
102
21
71
18
123
35
65
50
107
98
95
22
32
111
131
112
20
30
44
49
15
17
81
106
86
11
26
36
2
85
54
43
61
96
4
37
118
7
132
84
41
75
9
117
45
24
127
63
121
94
42
46
119
23
89
73
13
59
70
52
27
53
91
122
34
69
125
62
82
83
92
33
99
6
28
78
5
55
31
60
14
58
39
3
88
72
57
105
29
48
116
25
101
128
68
47

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.08
10 -0.15
11 -0.15
12 0.08
13 -0.15
14 0.27
15 0.08
16 -0.11
17 0.2
18 0.18
19 0.28
2 -0.36
20 0.28
24 0.36
25 0.15
26 0.15
27 0.15
3 -0.36
31 0.15
4 -0.9
5 -0.57
6 0.41
7 0.18
8 -0.14
9 0.05

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 4 cation
1 4 donor
1 5 acceptor
5 1 5 9 16 17 rings
6 8 10 11 12 13 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
03BE3E9900000001

> <PUBCHEM_MMFF94_ENERGY>
56.1012

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.526

> <PUBCHEM_SHAPE_FINGERPRINT>
11140007 195 17273726258849461595
11578080 2 17751051756694786141
11582403 64 14131877460083604628
11725454 13 13841682205065833932
12363563 72 18341878706620062039
12553582 1 18412831304346628903
12633257 1 17561069319968773235
12788726 201 18264790786486536816
13009979 54 18115308865334599690
13583140 156 17555415520290145946
14022347 108 18199210445733946703
14115302 16 18042958783839035413
14787075 74 18043521918887546256
14863182 85 17035566800323343159
15375462 175 18269569242735704701
15375462 189 18261965149172377251
16752209 62 18263070038510755565
16945 1 18198065772324930892
18522851 12 18189628287908501099
18981168 100 10158595299218973189
20291156 8 18260260845904030315
20600515 1 18201433641145205137
20645477 70 17837770389744503127
21452121 199 18337095856661249712
21524375 3 11386358249251362689
21634736 98 17894918408129770770
21731516 1 18335416932713188139
232386 152 18409439276272134574
23419403 2 16527153542562470176
23557571 272 18058449812106374176
23559900 14 18194944280973995786
23598288 3 18116157666688420817
23598291 2 17460609021487141166
238 59 16009328594274803638
568465 68 17131822183876825370
576247 118 17988376909080298757
5902787 121 18341331179582879701
6992083 37 17464256020105283980
7364860 26 17840313538279752585
81228 2 17843970243154713217

> <PUBCHEM_SHAPE_MULTIPOLES>
393.74
6.43
3.69
1.95
2.07
2.39
1.06
-5.8
-0.65
0.79
-1.02
-2.43
-0.36
-0.97

> <PUBCHEM_SHAPE_SELFOVERLAP>
807.113

> <PUBCHEM_SHAPE_VOLUME>
232.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$