18218188
  -OEChem-09042101373D

 33 32  0     1  0  0  0  0  0999 V2000
    2.7833   -1.7106   -0.7271 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6270   -0.6940    1.6320 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1016   -0.6616    0.7745 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8242    1.4858   -0.5868 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6657   -0.2467   -0.2447 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3775   -2.4793   -0.8442 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7412    0.7468    0.4438 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1498    1.6691    0.0735 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8543    0.2000    0.4452 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5668    1.8493   -1.3894 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9795    2.5978    0.4088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5945   -1.0594   -0.5599 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4856   -0.6601    0.4114 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0184   -0.7581    0.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9913   -0.8567    0.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4782    0.5775   -0.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0049    1.9904    0.6840 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6569    0.1472    1.5234 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7029   -0.3117   -1.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4935   -0.4951   -1.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7596    1.5775   -2.0772 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8314    2.8941   -1.5860 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4425    1.2394   -1.6324 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6740    2.4780    1.4535 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2677    3.6449    0.2650 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1096    2.4046   -0.2274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0356   -1.1571    1.0905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7213   -1.4717   -0.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0868   -2.8099   -1.4974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4820   -2.6000   -1.3167 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5636   -2.2888   -0.8656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1932    1.6551    0.4336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2642   -0.0186    0.8572 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 31  1  0  0  0  0
  2 13  2  0  0  0  0
  3 14  2  0  0  0  0
  4 16  2  0  0  0  0
  5  9  1  0  0  0  0
  5 13  1  0  0  0  0
  5 19  1  0  0  0  0
  6 12  1  0  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7 16  1  0  0  0  0
  7 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 17  1  0  0  0  0
  9 14  1  0  0  0  0
  9 18  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 20  1  0  0  0  0
 15 16  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
18218188

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.65
12 0.33
13 0.57
14 0.66
15 0.06
16 0.57
19 0.37
2 -0.57
29 0.36
3 -0.57
30 0.36
31 0.5
32 0.37
33 0.37
4 -0.57
5 -0.73
6 -0.99
7 -0.8
9 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 cation
1 6 donor
1 7 donor
3 1 3 14 anion
3 8 10 11 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
0115FCCC00000001

> <PUBCHEM_MMFF94_ENERGY>
23.3778

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.809

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18334289860190453768
10922523 26 18411978057242200567
116883 192 18198066876558690012
11715629 250 18196084680063032329
12932764 1 18055644055383145730
15295992 7 18114473326617781721
15375358 24 11167934754298668417
15442244 35 18411132550075248992
15775835 57 18336271240315835901
17041 49 18334283271710595722
17802600 8 18335130982391228117
18186145 218 17894623773167309507
18511873 20 18408317770190526498
20645476 183 17987521579270355151
20653085 51 18408326600944123451
20671657 1 18337955704650636637
212847 35 18408608054467388757
21501502 16 18265611163841894622
21524375 3 18409445865448279383
22094290 62 18410006637272864017
22802520 49 18262803002728868945
23402539 116 17988066808452255421
23557571 272 17130419301539359955
23558518 356 18118397582201471755
23598291 2 18337943623065804470
58051976 100 18341331184205362615
69090 78 18341324548554424807
7364860 26 18269833276051023960
74978 22 18271246135164416710
7832392 63 18268991049774947389
81228 2 14865888981408628563
93112 12 18340767138723738991
9939556 21 18340199803571889062

> <PUBCHEM_SHAPE_MULTIPOLES>
290.85
7.02
2.37
1.04
3.56
0.55
-0.01
0.73
-0.14
-0.76
0.46
-0.31
0
-0.46

> <PUBCHEM_SHAPE_SELFOVERLAP>
563.8

> <PUBCHEM_SHAPE_VOLUME>
175.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$