40032
  -OEChem-10171906593D

 31 31  0     1  0  0  0  0  0999 V2000
   -1.0869    2.9048   -1.3358 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0827    0.3262    0.3523 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0929    1.5628    0.5504 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4531    0.1298   -0.7692 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3658    0.0802    1.3686 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9542    1.7442   -0.1371 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3163    0.6825   -0.2815 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5269   -0.8978    0.1002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7430   -0.9915   -0.4623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0489    1.4215   -1.5960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2458   -2.0486    0.4120 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2986   -2.2459   -0.7148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6902   -3.3029    0.1596 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5819   -3.4014   -0.4038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4601    0.9588    1.7839 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2778    0.6110    0.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8764    2.4662    0.7083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9303   -0.1999   -0.5010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4822    0.7951   -2.2904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9862    1.7307   -2.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2314   -1.9886    0.8649 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2891   -2.3305   -1.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2465   -4.2027    0.4049 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0148   -4.3781   -0.5996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0233    0.0371    1.6088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0987    1.6582    2.3302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5757    0.7523    2.3935 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7931    2.0908   -1.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9938    1.9782    1.6785 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4898    3.4788    0.8469 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8411    2.5145    0.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  7  1  0  0  0  0
  3 15  1  0  0  0  0
  4  9  1  0  0  0  0
  4 16  1  0  0  0  0
  5 16  2  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 28  1  0  0  0  0
  7 10  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 13  1  0  0  0  0
 11 21  1  0  0  0  0
 12 14  1  0  0  0  0
 12 22  1  0  0  0  0
 13 14  2  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
40032

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
261
243
236
275
163
168
294
81
152
57
157
156
227
264
217
76
257
49
69
153
258
159
232
233
188
130
18
218
183
235
51
43
50
20
195
231
305
89
190
251
35
97
58
259
239
169
21
240
304
192
253
285
269
120
265
16
29
160
225
241
291
162
174
30
283
56
138
127
230
12
123
113
270
25
209
63
202
201
226
288
184
143
172
246
71
137
104
238
135
83
203
161
198
193
88
219
181
111
96
207
79
298
108
289
147
216
179
196
170
293
228
158
206
252
300
47
171
287
60
277
22
267
211
180
274
155
234
242
272
67
132
260
245
303
141
249
204
133
302
214
284
110
290
134
210
68
75
185
299
262
105
38
77
7
189
149
247
80
295
87
281
9
34
165
14
55
122
220
65
128
74
205
95
13
297
107
256
177
42
268
116
148
263
114
237
115
90
254
126
150
301
37
85
32
292
59
296
36
3
278
212
106
145
279
136
164
73
8
72
23
213
17
224
86
166
208
142
19
28
10
194
187
266
78
125
186
221
286
173
39
109
167
70
40
244
64
154
124
151
48
276
282
175
178
101
82
118
255
271
182
144
222
11
215
61
197
53
94
33
119
112
191
102
139
248
100
31
199
129
26
117
45
54
250
131
223
99
229
52
92
44
98
93
46
273
27
146
2
62
280
103
84
91
41
140
4
121
5
24
66
200
176
15
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.29
10 0.29
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 0.28
16 0.78
17 0.3
2 -0.36
21 0.15
22 0.15
23 0.15
24 0.15
28 0.37
3 -0.56
4 -0.23
5 -0.57
6 -0.73
7 0.56
8 0.08
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 3 acceptor
1 5 acceptor
1 6 donor
6 8 9 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
2

> <PUBCHEM_CONFORMER_ID>
00009C6000000001

> <PUBCHEM_MMFF94_ENERGY>
49.6418

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.409

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18123221006557800916
10871710 139 17321272641690510052
13134695 92 17618493286050544935
13140716 1 18410300189634736554
14142880 1 18197493133015012405
14787075 74 17917435397302607193
15490181 8 18341038666667280126
16945 1 18051125896001615511
1741750 31 18199465631427134136
19049666 15 17395579394205086229
19765921 60 17846498110517363185
20510252 161 18055355992005925922
20600515 1 17547295961093070910
21041028 32 17259917221195050633
21524375 3 18270666636881501358
21650355 55 17332235911059796898
220403 375 18336250284890668006
22112679 90 16972260227467391718
22182937 141 17985270917707685224
23402539 116 17981030126981411847
23419403 2 15153858726070790478
23557571 272 17693102172852244276
2748010 2 18264226793056821511
31174 14 17978243668622247873
350125 39 18411992368158101034
458136 41 18267888127905877289
474 4 18271520892960164649
6049 1 17682975297050760605
81228 2 18048878794829339482
90316 7 17831570247453067226

> <PUBCHEM_SHAPE_MULTIPOLES>
323.26
4.9
4.2
1.32
1.28
2.26
-0.11
-5.11
-2.07
0.87
0.82
-0.8
-0.73
0.89

> <PUBCHEM_SHAPE_SELFOVERLAP>
645.136

> <PUBCHEM_SHAPE_VOLUME>
192.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$