13817313
  -OEChem-09042101433D

 41 40  0     1  0  0  0  0  0999 V2000
   -0.2973    0.6507    1.9138 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8272    2.4890   -0.8641 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9935    2.5830   -0.2237 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4989   -0.0469   -0.1510 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4218   -1.1033    1.6275 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7092    0.4605   -0.3270 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7993   -0.5476    0.4259 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8783   -0.4216   -0.7245 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8438    0.4642   -0.0139 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8662   -1.9345   -0.4089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0417   -0.1734   -0.7885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4704    0.0897    0.8335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9510    1.7122    0.5283 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0932   -2.1385    1.0939 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5800   -2.6424   -0.8283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8564   -1.3747   -1.7068 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9661    1.9334   -0.3860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1702    0.7913   -1.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5680   -1.3914   -0.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7472   -0.3036   -1.8093 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8819   -0.0291   -0.5110 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0652    0.4506    1.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7018   -2.3902   -0.9549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6598   -0.4584    0.0704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6141    0.5865   -1.3359 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2180   -0.3918   -1.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5790    2.4223   -0.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0210    2.2371    0.7639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4715    1.4823    1.4628 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9988   -1.6205    1.4270 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2512   -1.7796    1.6942 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2219   -3.2038    1.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7604   -2.5069   -0.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2566   -2.3290   -1.8259 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7598   -3.7233   -0.8745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1929   -1.1334   -2.5431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8232   -1.6802   -2.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4454   -2.2346   -1.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2864   -1.5834    1.3858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6774   -0.3596    2.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9408    3.4418   -1.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 17  1  0  0  0  0
  2 41  1  0  0  0  0
  3 17  2  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  4 26  1  0  0  0  0
  5  7  1  0  0  0  0
  5 39  1  0  0  0  0
  5 40  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  6 18  1  0  0  0  0
  7 12  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 17  1  0  0  0  0
  9 22  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 23  1  0  0  0  0
 11 16  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
13817313

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.57
12 0.57
17 0.66
2 -0.65
26 0.37
3 -0.57
39 0.36
4 -0.73
40 0.36
41 0.5
5 -0.99
7 0.33
9 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 13 hydrophobe
1 16 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 cation
1 5 donor
3 10 14 15 hydrophobe
3 2 3 17 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
00D2D5E100000004

> <PUBCHEM_MMFF94_ENERGY>
27.4651

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.806

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18200025136858955699
116883 192 17978231556598409916
12553582 1 18119261570918406186
13134695 92 18187078426022505918
13693222 15 12750943391536451895
14115302 16 17774720840800672441
14181834 199 18410573989836854430
14250199 8 18335140903728739261
18186145 218 17458345225982837193
18522851 268 18340757183353407773
20626108 58 18267562655210957210
20645477 70 18410014363898255447
20671657 53 18336262319309968438
21501502 16 18342740706582859729
21947302 44 18187364363106402320
22096605 113 18339077223796040093
2255824 54 18411421726155129478
22802520 49 18260558813692164601
23402539 116 18118395142833860946
23419403 2 14640713604418747738
23526113 38 17023769856411046232
23532345 88 18341608217895251687
23598291 2 18272943686792056853
3082319 5 18343302582825956357
58051976 100 18342461400822869471
58051976 378 18198059381392235758
603831 33 17988360493873250277
6049 1 17604732056536831747
6338986 31 18194964033090979834
6992083 37 17911814474243252881
7364860 26 18411422821408862432
74978 22 18261401022234451779
7615 1 17989214724145166809
81228 2 17616548259119251464
81539 233 18115870879095666900

> <PUBCHEM_SHAPE_MULTIPOLES>
322.28
6.87
2.82
1.4
3.74
0.64
-0.36
-2.08
1.57
-2.45
0.65
0.68
-0.38
-1

> <PUBCHEM_SHAPE_SELFOVERLAP>
613.062

> <PUBCHEM_SHAPE_VOLUME>
197.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$