40586562
  -OEChem-05261303043D

 65 68  0     1  0  0  0  0  0999 V2000
   10.0231    0.3578    0.5093 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2039   -0.4187   -0.8366 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7018    2.3278    0.1464 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6696    3.8850   -1.3758 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2106    1.1373    0.9151 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6727   -0.1847    1.3274 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8977   -2.5687   -0.3023 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6329   -0.7976   -0.4629 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7203   -0.7176    0.3168 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8276   -0.5779   -1.7706 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1283   -0.3354   -1.8776 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4085   -1.4173    1.2235 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1801   -2.3240   -1.1983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8892   -3.0282   -0.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3530    0.9109    2.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7417   -2.7720   -1.4465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1862   -1.3917   -0.0857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3437   -1.6050    2.4078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2109    1.7227    1.1002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6196    0.0588    0.8121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9422   -4.5364   -0.2829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3035   -2.4951    0.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2692   -1.1174    0.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5993    1.5712    1.1293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6087    2.6310    0.2119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3458    2.3404    0.2605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7564    3.2295   -0.6088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3878    3.3984   -0.6574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9000    3.3091   -0.8918 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6324   -0.4264   -0.6142 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0212   -0.2243   -0.3247 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9117    0.0776   -1.3551 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4827   -0.3293    0.9874 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2635    0.2742   -1.0734 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8345   -0.1328    1.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7249    0.1690    0.2388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7129   -2.2609    1.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7577   -2.4750   -2.1191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1838   -1.2430   -1.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3190   -2.8557    0.8969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5853    1.5885    2.4265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8908    0.6097    2.9279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6895   -3.8306   -1.7166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3327   -2.2067   -2.2918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8099   -3.3351    0.3578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2468   -0.9939    2.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7064   -2.6405    2.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8317   -1.4577    3.3655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4129   -4.7612   -1.2462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9441   -4.9841   -0.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5217   -5.0411    0.4982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9374   -2.6568   -0.6701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2802   -1.4200    0.4155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7735   -2.9914    1.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4407   -1.9466    0.7909 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6662   -1.4425   -0.7545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0931    0.8953    1.8157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5324    2.7676    0.1937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9277    4.1023   -1.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5331    4.1129   -0.4988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4180    2.8316   -1.7314 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5822    0.1662   -2.3874 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8176   -0.5628    1.8152 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9573    0.5093   -1.8751 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1946   -0.2145    2.2905 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 36  1  0  0  0  0
  2 17  2  0  0  0  0
  3 26  1  0  0  0  0
  3 29  1  0  0  0  0
  4 27  1  0  0  0  0
  4 29  1  0  0  0  0
  5 20  2  0  0  0  0
  6 12  1  0  0  0  0
  6 15  1  0  0  0  0
  6 20  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 45  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  9 30  2  0  0  0  0
 10 11  2  0  0  0  0
 11 30  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 37  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 40  1  0  0  0  0
 15 19  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 19 24  2  0  0  0  0
 19 25  1  0  0  0  0
 20 23  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 21 51  1  0  0  0  0
 22 52  1  0  0  0  0
 22 53  1  0  0  0  0
 22 54  1  0  0  0  0
 23 55  1  0  0  0  0
 23 56  1  0  0  0  0
 24 26  1  0  0  0  0
 24 57  1  0  0  0  0
 25 28  2  0  0  0  0
 25 58  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 59  1  0  0  0  0
 29 60  1  0  0  0  0
 29 61  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 62  1  0  0  0  0
 33 35  2  0  0  0  0
 33 63  1  0  0  0  0
 34 36  2  0  0  0  0
 34 64  1  0  0  0  0
 35 36  1  0  0  0  0
 35 65  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
40586562

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
251
104
87
55
76
63
200
142
157
183
196
113
138
121
176
112
86
228
224
119
90
235
153
135
94
247
209
188
22
158
79
155
181
242
66
69
222
173
14
73
10
248
143
193
54
194
202
152
106
220
103
75
82
43
136
93
182
164
185
223
51
250
151
89
237
18
128
74
198
162
159
38
243
81
219
17
56
150
165
58
186
145
40
231
4
225
213
46
39
169
210
184
91
221
189
239
190
149
27
111
105
78
71
24
101
249
64
37
197
233
177
44
163
70
126
131
208
68
154
120
211
19
95
144
230
11
166
26
132
88
67
28
13
116
52
191
124
5
108
117
245
102
217
92
175
115
65
77
178
161
216
9
107
187
140
97
180
203
192
110
47
212
122
141
80
57
34
72
227
146
232
41
100
229
84
96
201
127
236
215
199
206
252
137
214
168
49
30
123
172
12
99
240
15
160
60
246
207
45
114
134
53
83
36
25
174
241
170
195
171
118
253
244
21
59
205
33
179
133
218
16
130
50
147
7
98
42
226
156
32
167
238
35
8
48
125
20
234
148
61
2
129
62
29
85
31
109
139
204
23
1
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
39
1 -0.19
10 -0.42
11 -0.23
12 0.36
15 0.44
16 0.3
17 0.57
19 -0.14
2 -0.57
20 0.57
23 0.32
24 -0.15
25 -0.15
26 0.08
27 0.08
28 -0.15
29 0.56
3 -0.36
30 0.46
31 0.05
32 -0.15
33 -0.15
34 -0.15
35 -0.15
36 0.19
4 -0.36
45 0.37
5 -0.57
57 0.15
58 0.15
59 0.15
6 -0.66
62 0.15
63 0.15
64 0.15
65 0.15
7 -0.73
8 0.58
9 -0.71

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 7 donor
3 14 21 22 hydrophobe
3 9 11 30 cation
5 3 4 26 27 29 rings
5 8 9 10 11 30 rings
6 19 24 25 26 27 28 rings
6 31 32 33 34 35 36 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
2

> <PUBCHEM_CONFORMER_ID>
026B4D4200000003

> <PUBCHEM_MMFF94_ENERGY>
81.8765

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.977

> <PUBCHEM_SHAPE_FINGERPRINT>
10076449 9 17894347766105921131
10190206 1 18340778109082770791
10290309 65 17676479588233411510
10577160 103 18115041696793881096
11135926 11 15936407849581707998
11297750 10 18117283562484978113
12373685 5 18339934822124455730
12788726 201 18342745109325752459
13690498 29 18261114036862393775
13947934 56 18410298043000505258
14068700 675 18270400464810145359
14118638 360 18341617027385703370
14294032 229 18339639049011576457
14556957 393 18200860778032147237
15183329 4 16917073244363584426
15328684 2 18130522910938766250
15461852 350 18410851062909871438
1577012 14 18202001050144500466
16989713 51 18261396607277428327
17686467 74 18190462662773046106
19427546 20 18411139143208854991
20511986 3 18270684281129341106
20609170 92 18113896104541062982
21756936 100 17917989512144329705
21927370 108 18270669867219368779
23576562 1 18343298145856539700
249057 25 17846490401515375182
255183 451 17901955132878479247
4403749 210 18261117332099036414
44249763 50 18261122885138504136
5080951 261 18335133198752583003
563151 97 18272370897343477578
5969126 39 18410292471889592331
6086070 43 18041006167937952922

> <PUBCHEM_SHAPE_MULTIPOLES>
680.23
24.1
4.55
1.66
58
0.99
0.29
-5.22
-3.45
-16.27
-1.41
0.19
-0.12
0.3

> <PUBCHEM_SHAPE_SELFOVERLAP>
1452.355

> <PUBCHEM_SHAPE_VOLUME>
378.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$