14560950
  -OEChem-04192407113D

 29 29  0     1  0  0  0  0  0999 V2000
   -0.5345   -1.5236    1.0224 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4897    0.9802    0.0617 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1966   -1.9780   -1.0748 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0010    2.6845   -0.5780 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1108    0.4894    0.7220 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5054   -0.1007   -0.3887 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3835    0.4340    0.4038 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6835    0.3878   -0.8645 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1532   -1.0174   -1.1671 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0098   -1.3884   -0.2495 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0748   -0.2899   -0.2551 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4869    1.3797   -0.8763 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1660   -0.5655    0.7702 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7371    0.1842    0.5263 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2123    0.3236    1.9477 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4125    0.6756   -1.6324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2111   -1.0391   -2.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4311   -2.3587   -0.5318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5339   -0.2057   -1.2488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9408    1.4318   -1.8728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7640   -0.6029    1.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6820   -1.5069    0.5598 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8359    0.6038    1.2431 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9017   -1.7051   -1.6864 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7176    2.5982    0.0728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6362    1.3179    0.9068 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2596    0.0172    2.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1218    1.3662    2.2648 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6143   -0.3121    2.6070 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3  9  1  0  0  0  0
  3 24  1  0  0  0  0
  4 12  1  0  0  0  0
  4 25  1  0  0  0  0
  5 13  1  0  0  0  0
  5 26  1  0  0  0  0
  6 14  2  0  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
 10 11  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 14 15  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14560950

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
66
38
156
258
108
241
210
238
136
219
81
176
277
260
287
249
233
94
289
294
42
74
227
138
301
107
240
205
194
185
274
146
246
104
199
5
254
297
124
279
44
204
70
106
298
309
181
128
117
78
307
275
158
133
72
284
155
264
22
162
261
295
248
220
92
150
283
114
271
178
113
203
222
223
299
296
267
259
99
239
198
166
86
149
221
17
285
232
91
265
272
251
33
151
214
242
115
278
89
224
217
135
255
276
160
85
189
190
256
122
186
262
46
16
159
209
286
82
168
226
270
75
57
167
215
129
165
228
51
60
148
216
112
302
212
202
293
196
157
105
191
282
266
24
306
116
183
12
97
291
32
43
308
53
184
98
76
87
15
218
236
31
245
30
206
40
58
243
230
36
142
247
237
27
137
109
244
47
182
56
188
201
20
23
207
130
21
173
119
95
134
192
145
257
100
26
126
268
161
65
63
292
229
225
273
11
200
180
280
252
90
120
197
34
13
171
208
170
263
110
250
125
179
290
211
231
163
213
281
177
174
18
7
141
6
235
52
172
253
187
147
169
143
193
195
69
153
49
118
234
39
111
140
68
144
269
154
303
71
77
139
131
164
300
132
175
121
2
59
152
288
101
84
19
102
305
61
88
123
1
304
4
29
25
45
35
96
8
62
50
10
28
54
64
80
41
9
55
67
48
103
37
83
79
127
93
73
14

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.34
10 0.34
11 0.28
12 0.56
13 0.28
14 0.57
15 0.06
2 -0.56
23 0.37
24 0.4
25 0.4
26 0.4
3 -0.68
4 -0.68
5 -0.68
6 -0.57
7 -0.73
8 0.3
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 7 donor
6 2 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
5

> <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>
00DE2EB600000003

> <PUBCHEM_MMFF94_ENERGY>
24.582

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.801

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 17968098659152498385
10219947 1 18411141359090031525
11132069 177 18341320162949599888
11769659 78 15864062195854449475
12119455 92 17846771884480561615
12251169 10 18339639039809426136
124424 183 17748817528029378381
13024252 1 17097179832434125646
13380536 53 18409453569938957839
13571099 52 17060339660137040115
15076042 46 18042951104616585304
15219456 202 18198625436517334767
15375462 189 17313382374381643424
15775835 57 14620509073257180368
161256 15 18125733296048090703
16945 1 18410564106747828030
20388701 513 18261392179150250061
20511035 2 17975987779662184205
20653085 51 14764063527593334240
21293036 1 9799690389797081811
22344851 262 18201722889959610159
22892500 29 17346601841671205697
23382010 3 10663808706779623242
241688 4 17977127685541703581
2748010 2 18194406584985189085
3250762 1 17762902069558537486
3286 77 17489311841276116422
90316 7 18188195550873799809

> <PUBCHEM_SHAPE_MULTIPOLES>
267.09
5.12
1.8
1.34
0.26
0.43
-0.33
0.29
-2.8
0.19
0.59
-0.64
-0.08
0.32

> <PUBCHEM_SHAPE_SELFOVERLAP>
536.308

> <PUBCHEM_SHAPE_VOLUME>
155.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$