41038339
  -OEChem-05112411153D

 58 61  0     1  0  0  0  0  0999 V2000
    0.0233    3.1499   -0.4323 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    1.4767    1.1130 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5000    1.0329   -1.2800 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2738    0.8024   -1.7829 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6836    0.7634    1.4596 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4275   -2.2025    1.9259 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9297    1.1521   -1.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0150   -0.1542   -1.8722 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8080    1.8805   -1.2447 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7454    3.0017   -0.8918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3749    0.3403    0.1928 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3456    2.0844   -0.9439 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3939   -0.2365   -2.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0377    2.9811    0.5992 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9924   -0.5572    1.9586 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8583    0.4359    0.4529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8058   -1.2374   -2.2257 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6561    1.6758    1.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9299   -1.3938   -2.6911 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8819   -1.5422    1.6516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2604   -2.3844   -2.8054 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1076   -2.4632   -3.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2850   -0.4792    3.4588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3578    1.4393    1.2830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7299   -0.4794   -0.1371 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1130   -2.6556    0.8515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7291    1.5275    1.5234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1010   -0.3914    0.1032 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6055   -1.3624    2.1600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6006    0.6120    0.9334 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0753   -3.5429    0.5881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1650   -3.2737    1.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4867    0.8798   -1.9260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1729    2.2080   -0.8467 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3138    3.9613   -1.1936 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6761    2.8702   -1.4568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1046   -0.7167    0.1042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8317    0.6895    1.0816 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1318    3.1868    1.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7437    3.7843    0.8424 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9117   -0.8904    1.4603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8814   -1.2252   -2.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7086    1.0479    1.4326 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9992   -1.4664   -2.8764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9064   -3.2144   -3.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5340   -3.3545   -3.4883 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4385   -0.0696    4.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1460    0.1698    3.6547 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5123   -1.4704    3.8664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6888    2.1594    1.7467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3525   -1.2645   -0.7869 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0950   -2.8435    0.4264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1182    2.3091    2.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7798   -1.1038   -0.3565 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3554   -0.5127    2.7875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6683    0.6807    1.1203 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2319   -4.4167   -0.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0079   -3.9334    0.9668 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 18  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 12  1  0  0  0  0
  4  9  2  0  0  0  0
  4 13  1  0  0  0  0
  5 15  1  0  0  0  0
  5 18  1  0  0  0  0
  5 43  1  0  0  0  0
  6 29  1  0  0  0  0
  6 32  2  0  0  0  0
  7 11  1  0  0  0  0
  7 33  1  0  0  0  0
  7 34  1  0  0  0  0
  8 13  1  0  0  0  0
  8 17  2  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 14  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 16  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 13 19  2  0  0  0  0
 14 18  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 20  1  0  0  0  0
 15 23  1  0  0  0  0
 15 41  1  0  0  0  0
 16 24  2  0  0  0  0
 16 25  1  0  0  0  0
 17 21  1  0  0  0  0
 17 42  1  0  0  0  0
 19 22  1  0  0  0  0
 19 44  1  0  0  0  0
 20 26  1  0  0  0  0
 20 29  2  0  0  0  0
 21 22  2  0  0  0  0
 21 45  1  0  0  0  0
 22 46  1  0  0  0  0
 23 47  1  0  0  0  0
 23 48  1  0  0  0  0
 23 49  1  0  0  0  0
 24 27  1  0  0  0  0
 24 50  1  0  0  0  0
 25 28  2  0  0  0  0
 25 51  1  0  0  0  0
 26 31  2  0  0  0  0
 26 52  1  0  0  0  0
 27 30  2  0  0  0  0
 27 53  1  0  0  0  0
 28 30  1  0  0  0  0
 28 54  1  0  0  0  0
 29 55  1  0  0  0  0
 30 56  1  0  0  0  0
 31 32  1  0  0  0  0
 31 57  1  0  0  0  0
 32 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
41038339

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
74
133
145
27
98
275
168
15
53
298
19
232
128
123
100
200
29
50
93
167
175
292
269
246
280
116
205
264
262
127
194
150
182
33
97
48
63
106
271
2
91
253
286
79
270
7
118
179
109
241
251
234
111
244
250
107
255
289
144
159
265
120
236
302
131
162
266
16
201
238
259
226
30
78
169
143
171
75
137
291
69
248
54
80
124
10
274
149
130
24
148
276
142
155
84
67
14
59
28
44
64
95
108
195
31
45
228
121
300
82
207
126
88
87
301
85
9
178
166
173
212
204
196
211
114
208
219
23
184
249
172
8
192
71
22
115
11
245
147
164
132
213
217
186
180
68
102
13
140
77
92
190
135
299
185
21
112
73
258
49
176
216
157
284
183
110
99
20
25
165
227
233
139
41
230
221
42
243
240
161
261
119
58
76
193
103
5
105
242
202
138
199
222
43
198
215
65
223
55
60
104
101
146
273
218
47
282
86
237
188
257
181
141
290
287
26
256
72
214
52
297
3
187
279
90
210
18
6
134
96
225
203
252
122
209
158
268
277
81
70
220
17
125
170
61
206
37
272
35
283
293
56
151
129
117
51
288
136
260
189
36
174
267
113
46
57
281
177
160
285
62
278
231
153
12
294
163
235
38
66
156
83
191
40
34
32
263
247
4
229
254
94
239
89
295
152
296
39
224
154
197

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
45
1 -0.57
10 0.06
11 0.14
12 0.63
13 0.18
14 0.06
15 0.44
16 -0.14
17 -0.15
18 0.57
19 -0.15
2 -0.57
20 -0.14
21 -0.15
22 -0.15
24 -0.15
25 -0.15
26 -0.15
27 -0.15
28 -0.15
29 0.16
3 -0.48
30 -0.15
31 -0.15
32 0.16
4 -0.63
42 0.15
43 0.37
44 0.15
45 0.15
46 0.15
5 -0.73
50 0.15
51 0.15
52 0.15
53 0.15
54 0.15
55 0.15
56 0.15
57 0.15
58 0.15
6 -0.62
7 0.3
8 0.12
9 0.39

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 4 acceptor
1 5 donor
1 6 acceptor
6 16 24 25 27 28 30 rings
6 3 4 8 9 12 13 rings
6 6 20 26 29 31 32 rings
6 8 13 17 19 21 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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>
4

> <PUBCHEM_CONFORMER_ID>
0272320300000001

> <PUBCHEM_MMFF94_ENERGY>
79.2089

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.703

> <PUBCHEM_SHAPE_FINGERPRINT>
10816530 23 17628921424022906200
11112662 9 18341327889616864474
11578080 2 16557910189583821631
12156800 1 17535216606581784718
13583140 156 17969479615782470229
13965767 371 17917132919181516084
14863182 85 17821736013348351746
17492 54 14998572723469570558
21421861 104 18043547035835395249
23559900 14 17701273434348481509
25222932 49 17898022467268404659
27425 322 16700020933612988600
35225 105 17755297117091460902
392239 28 18042102354338154962
469060 322 17253365450564945538
513532 50 18340499880331488027
563151 248 18129645496612733304
6287921 2 18337946784161643499

> <PUBCHEM_SHAPE_MULTIPOLES>
626.88
9.67
3.88
3.32
20.39
0.72
-0.2
-5.66
5.89
-3.26
-0.45
-3.01
2.04
-0.71

> <PUBCHEM_SHAPE_SELFOVERLAP>
1351.904

> <PUBCHEM_SHAPE_VOLUME>
340.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$