18218230
  -OEChem-09042101463D

 34 33  0     1  0  0  0  0  0999 V2000
    4.2403   -1.0111   -1.0327 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3459   -0.2427   -1.6210 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4096    0.6794    1.7383 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1307   -2.3513    1.3391 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0659   -2.1278   -0.6523 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9269    0.5989   -0.1571 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8680    2.7237    0.5682 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0193   -0.1543    0.4155 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1939    1.7536   -0.2924 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3667    0.1470   -0.2485 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1963    0.8385   -1.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2079    0.9571    0.5577 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0894    0.0230   -0.0783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7505    1.6195   -0.1614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6637   -1.6245    0.2901 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0643   -1.8292    0.3520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0665    0.0948    1.4829 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6366    2.3190   -1.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1473   -0.4526    0.2335 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8217    1.4583   -1.6739 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6347    0.1540   -1.6670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9603    0.8055   -1.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6826    0.6797    0.5643 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4831   -0.6332    0.5532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0513    2.2533   -0.7173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7851    1.9595    0.8780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7361    1.7791   -0.6123 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1792    3.3479    0.9868 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3298    2.2499    1.3430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7140    0.3290   -2.0882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9183   -3.3045    1.2464 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3434   -2.4036    0.9397 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5577   -1.0928    0.9916 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8220   -2.5159   -0.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 16  1  0  0  0  0
  2 10  1  0  0  0  0
  2 30  1  0  0  0  0
  3 12  2  0  0  0  0
  4 15  1  0  0  0  0
  4 31  1  0  0  0  0
  5 15  2  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 10  1  0  0  0  0
  8 15  1  0  0  0  0
  8 17  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 18  1  0  0  0  0
 10 14  1  0  0  0  0
 10 19  1  0  0  0  0
 11 13  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
18218230

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.46
10 0.28
12 0.57
13 0.23
15 0.66
16 0.23
2 -0.68
22 0.37
28 0.36
29 0.36
3 -0.57
30 0.4
31 0.5
4 -0.65
5 -0.57
6 -0.73
7 -0.99
8 0.36
9 0.33

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 16 hydrophobe
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
1 7 cation
1 7 donor
3 4 5 15 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
0115FCF600000001

> <PUBCHEM_MMFF94_ENERGY>
23.0602

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.806

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18059850641301233799
10922523 26 18263365965361372637
11458722 120 18339368439964514313
12186901 62 17530965813129737175
12553582 1 18198084524721558582
12555020 224 18334570214012356455
12932764 1 17912098435831895965
13549 16 18335985281018520516
14115302 16 18260558809418244580
14787075 74 10879404210971518188
15099037 51 18335985259617433181
15375358 24 18131633357490057990
15422964 175 17323812530719881587
15880784 105 16558462007725959598
17834072 14 18272931614013338964
18186145 218 17167865278958085724
20645477 70 18200597011537926292
20671657 53 18413112753648507212
21069387 34 17988917898828694325
21665056 4 18187367657536690291
22802520 49 18265618856355304873
23402539 116 18200586978452313060
23419403 2 17344318117814775616
23557571 272 17826226582250836665
23559900 14 18410573990443677944
74978 22 18337390547189299337
81228 2 17628100926513803296
9709674 26 18267581484368045055
9882013 296 11455886949470713244

> <PUBCHEM_SHAPE_MULTIPOLES>
299.68
8.17
2.5
1.2
5.96
0.09
-0.03
2.89
1.65
0.23
-0.52
-0.13
0.14
0.31

> <PUBCHEM_SHAPE_SELFOVERLAP>
559.046

> <PUBCHEM_SHAPE_VOLUME>
189

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$