14426033
  -OEChem-06042102483D

 33 32  0     1  0  0  0  0  0999 V2000
    0.2705   -2.1363   -0.3080 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0840    0.7765    2.1079 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1334   -0.0925   -1.0503 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8008    1.7170   -0.7322 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7066   -0.0328   -0.2407 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4534   -1.0258   -1.6016 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4213    0.1904    0.6059 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6668   -0.1859   -0.6981 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7289    0.9659    0.3253 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6808   -1.0586    1.4597 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3554   -0.9130   -0.3986 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5136    2.2566   -0.4549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0545   -0.4632    0.0530 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3146   -0.5120    1.5514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9967    0.5139   -0.6186 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7665    0.8466    1.1961 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4154    0.7301   -1.2458 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1900    1.2246    1.2871 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4553    0.3351   -0.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2385   -0.7880    2.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7494   -1.5259    1.7929 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2725   -1.8055    0.9208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2004   -1.4564   -0.3869 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2210    2.0602   -1.4903 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4436    2.8336   -0.4837 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7451    2.8783    0.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5290    0.9664   -0.2967 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2987   -0.5336   -1.8860 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9266   -1.1913   -2.4588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3440   -0.8094    1.7762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6350   -1.2146    2.0439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7861    1.3692    1.7907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7526    0.5450   -1.4654 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 14  1  0  0  0  0
  2 32  1  0  0  0  0
  3 15  1  0  0  0  0
  3 33  1  0  0  0  0
  4 15  2  0  0  0  0
  5 11  1  0  0  0  0
  5 13  1  0  0  0  0
  5 27  1  0  0  0  0
  6  8  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 16  1  0  0  0  0
  8 11  1  0  0  0  0
  8 17  1  0  0  0  0
  9 12  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14426033

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
6
141
204
111
185
94
221
186
260
174
278
259
17
189
240
190
160
188
165
71
307
212
232
143
197
178
140
14
42
132
233
20
217
274
236
58
303
305
275
239
108
182
136
256
144
298
308
172
194
112
226
209
114
37
248
64
295
214
74
222
147
267
254
249
151
159
251
101
173
291
125
45
205
130
115
290
285
49
158
157
216
92
296
30
150
243
25
113
224
16
300
138
272
238
13
106
279
166
95
264
301
192
39
129
269
245
168
293
261
187
3
177
218
215
110
227
109
242
12
89
170
87
96
54
47
210
235
149
164
107
124
22
312
299
51
277
223
80
195
262
276
162
75
289
117
123
183
263
35
281
61
200
27
137
59
99
52
201
244
310
230
90
313
26
102
253
241
142
7
97
179
288
116
41
257
286
31
34
56
88
306
206
9
213
118
18
120
258
86
148
191
309
302
134
76
211
167
69
82
28
266
268
62
21
128
193
282
11
79
93
161
273
199
252
208
57
127
15
33
294
68
122
103
83
231
44
81
311
121
43
225
196
202
184
40
29
169
154
219
234
85
228
287
78
2
153
270
8
198
100
126
180
156
66
171
77
10
48
297
176
265
60
133
246
145
135
104
70
304
283
84
53
280
155
72
19
207
131
292
65
271
119
175
139
4
247
67
63
36
146
105
5
55
237
152
73
284
220
91
38
203
1
255
32
24
50
181
46
98
229
163
250
23

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.57
11 0.57
13 0.36
14 0.28
15 0.66
2 -0.68
27 0.37
28 0.36
29 0.36
3 -0.65
32 0.4
33 0.5
4 -0.57
5 -0.73
6 -0.99
8 0.33

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 10 hydrophobe
1 12 hydrophobe
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 cation
1 6 donor
3 3 4 15 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
00DC1FB100000006

> <PUBCHEM_MMFF94_ENERGY>
20.1316

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.883

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17385717011206491900
12251169 10 14707203318691689630
12382932 28 15936406762553872704
12500047 106 17095238120584926650
12932764 1 18114197327370932026
14178342 30 15430032184092415392
15342168 16 18199490889934843841
15775835 57 18335413603860163850
18186145 218 18129959909266537918
19107657 9 17988093278283135200
20279233 1 17967253108772058522
20281475 54 10375578335334530261
21524375 3 18201716305959270614
21713013 43 12679465308698470512
22169311 14 17313095346170435528
22485316 2 9223229667321130652
22926399 37 17917428761219555265
230 275 18060137605151215898
231179 274 18335420201404963516
23532345 11 15719401650153641665
23559900 14 16588302748634084898
23598291 2 15696898954821818671
3082319 5 15984831406245552804
3248919 1 17917996057373872986
6333272 397 18410287042702588855
7615 1 17130994157010542627
81228 2 17906752640405267698

> <PUBCHEM_SHAPE_MULTIPOLES>
275.25
7.04
1.74
1.51
0.78
0.46
-0.41
3.01
-0.26
-1.01
0.04
0.33
-0.36
0.36

> <PUBCHEM_SHAPE_SELFOVERLAP>
526.422

> <PUBCHEM_SHAPE_VOLUME>
167.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
