25371734
  -OEChem-05072414173D

 48 50  0     0  0  0  0  0  0999 V2000
    0.5206   -1.2611    0.7127 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1207    1.3402   -0.9373 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6756    1.3792   -2.0436 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1189   -2.9887   -2.6229 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5513   -1.0665    1.4139 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.8740   -3.3106    1.7154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1591    2.4659   -0.1321 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0474   -1.9834    0.6599 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6402   -2.6330   -1.1557 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6519   -0.7426    0.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7830    0.6419    0.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5608    2.3302   -0.2696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4277    2.8540    0.6893 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2110    2.3466   -0.4984 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8007   -1.4908   -0.7779 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3418   -1.4324    1.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6040    1.3364    0.9169 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4887   -1.7514   -0.6141 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    2.0016   -0.9964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0727    1.6623   -1.3820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8066    2.7098    0.5359 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1629   -0.7378    2.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9076    3.5739    1.8910 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2941    0.6466    1.9139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4517    1.5181   -1.5355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3186    2.0419   -0.5765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8677   -2.0499   -0.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6698   -2.5223   -1.5847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2537   -2.5859    0.1708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3288   -2.2922    1.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3133   -1.8556   -1.6656 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5083    3.3007   -0.9457 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2077    2.4591    0.5924 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1552    2.9683    0.6933 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2514   -2.5116    1.2326 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7248    2.4136    0.8382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4723    1.2262   -2.1670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4966    3.1108    1.2736 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7006   -1.2750    2.7982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2719    2.9135    2.4901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3378    4.4601    1.5924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7196    3.9168    2.5418 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9353    1.1869    2.6041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8517    0.9964   -2.4002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3921    1.9283   -0.6954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0752   -1.4842    1.5446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5501   -2.1502   -0.7896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1240   -3.6658    0.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 27  1  0  0  0  0
  2 11  1  0  0  0  0
  2 14  1  0  0  0  0
  3 19  2  0  0  0  0
  4 28  2  0  0  0  0
  5 30  1  0  0  0  0
  6 30  2  0  0  0  0
  7 12  1  0  0  0  0
  7 19  1  0  0  0  0
  7 34  1  0  0  0  0
  8 27  1  0  0  0  0
  8 29  1  0  0  0  0
  8 46  1  0  0  0  0
  9 27  2  0  0  0  0
  9 28  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  2  0  0  0  0
 11 17  2  0  0  0  0
 12 13  1  0  0  0  0
 12 20  2  0  0  0  0
 13 21  2  0  0  0  0
 13 23  1  0  0  0  0
 14 19  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 18  2  0  0  0  0
 15 31  1  0  0  0  0
 16 22  1  0  0  0  0
 16 35  1  0  0  0  0
 17 24  1  0  0  0  0
 17 36  1  0  0  0  0
 18 28  1  0  0  0  0
 20 25  1  0  0  0  0
 20 37  1  0  0  0  0
 21 26  1  0  0  0  0
 21 38  1  0  0  0  0
 22 24  2  0  0  0  0
 22 39  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
 25 26  2  0  0  0  0
 25 44  1  0  0  0  0
 26 45  1  0  0  0  0
 29 30  1  0  0  0  0
 29 47  1  0  0  0  0
 29 48  1  0  0  0  0
M  CHG  1   5  -1
M  END
> <PUBCHEM_COMPOUND_CID>
25371734

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
62
160
119
167
92
27
79
115
176
25
44
95
149
50
122
48
155
152
109
63
96
148
128
52
172
120
15
94
158
97
104
131
151
61
162
45
144
54
102
9
181
11
137
21
159
157
165
2
53
51
142
24
147
5
12
70
106
139
37
168
184
57
164
23
169
127
7
38
171
68
35
73
173
116
3
64
126
88
42
14
22
75
43
86
16
174
125
132
179
161
105
20
39
118
41
134
129
111
133
81
26
76
85
117
10
98
182
156
124
49
121
4
150
83
6
69
153
60
33
145
103
89
56
113
143
36
107
74
110
180
101
87
108
18
8
29
154
84
59
123
90
175
136
19
65
77
99
177
82
146
17
170
32
80
114
112
72
130
141
178
30
163
67
31
66
93
183
100
138
55
58
91
47
140
28
40
13
166
135
46
71
78
34

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
41
1 -0.24
10 0.03
11 0.08
12 0.12
13 -0.14
14 0.34
15 -0.18
16 -0.15
17 -0.15
18 0.12
19 0.57
2 -0.36
20 -0.15
21 -0.15
22 -0.15
23 0.14
24 -0.15
25 -0.15
26 -0.15
27 0.64
28 0.77
29 0.26
3 -0.57
30 0.91
31 0.15
34 0.37
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.57
43 0.15
44 0.15
45 0.15
46 0.4
5 -0.9
6 -0.9
7 -0.55
8 -0.82
9 -0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 donor
1 8 donor
1 9 donor
3 5 6 30 anion
5 1 9 18 27 28 rings
6 10 11 16 17 22 24 rings
6 12 13 20 21 25 26 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
6

> <PUBCHEM_CONFORMER_ID>
0183245600000001

> <PUBCHEM_MMFF94_ENERGY>
81.9408

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.993

> <PUBCHEM_SHAPE_FINGERPRINT>
10688039 33 17823133604686677927
11370993 70 18200019634863554768
12422481 6 18338251417955169291
12633257 1 18188206482003171196
12788726 201 18192161592631429040
13140716 1 18336261263175171156
18603816 31 15357967916018435192
20764821 26 18264226771687038461
21033648 29 17916845990345517442
21304304 249 18045211640304138318
21857420 4 14785510712889917176
22182313 1 18272379641759515070
238918 7 18272653441381643806
244849 19 17560253405600926558
24941158 1 16485588506601929510
3052486 1 18187377510296714294
373842 8 18337102380616702899
392239 28 18201431489192354137
469060 322 16660631947903418110
56638632 10 17631161077384047409
6287921 2 17699000691435568996

> <PUBCHEM_SHAPE_MULTIPOLES>
576.95
10.37
4.8
1.98
3.65
0.69
0.14
0.03
-6.16
-5.36
-0.36
0.2
0.48
1.65

> <PUBCHEM_SHAPE_SELFOVERLAP>
1226.288

> <PUBCHEM_SHAPE_VOLUME>
321.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$