5195062
  -OEChem-06282409283D

 21 20  0     0  0  0  0  0  0999 V2000
    0.2951   -2.0909   -0.2117 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4447   -0.8650    0.9705 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6028    1.0652    1.0316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1445    0.8091   -1.1777 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5274    1.3043   -0.5212 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0180   -0.9514   -0.7450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7993   -0.3873    0.4335 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6187   -0.1907   -0.2294 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5858    0.7664    0.4562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9070    0.5403   -0.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5768   -0.1502   -1.3485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6898   -1.5088   -1.4074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2594   -1.2004    1.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1583    0.2008    1.0972 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1712   -1.0178   -0.6893 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0636    0.3357   -1.0139 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0487    1.6012    0.9204 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1521    0.2556    1.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0158    1.7767   -1.2658 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0304    0.5391   -0.9693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3113    1.6720    0.7285 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  8  1  0  0  0  0
  3 10  1  0  0  0  0
  3 21  1  0  0  0  0
  4 10  2  0  0  0  0
  5  9  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5195062

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.23
10 0.66
19 0.36
2 -0.23
20 0.36
21 0.5
3 -0.65
4 -0.57
5 -0.99
6 0.23
7 0.06
8 0.23
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
1

> <PUBCHEM_CONFORMER_ID>
004F453600000002

> <PUBCHEM_MMFF94_ENERGY>
-1.9281

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.504

> <PUBCHEM_SHAPE_FINGERPRINT>
10149128 111 18413670197063133586
13618510 140 18412542093922509528
14123255 52 18408036325574063900
14251710 61 10447929503129616820
15775835 57 18408884048965135234
170605 34 18335420136463625906
177051 138 8214145157542885480
17834072 14 10375869641470431702
19107657 9 18272087175644449888
20211469 26 8214150633446937186
20671657 1 18129932387016319866
20711983 171 18343300396740467134
20711985 327 12107793994691026183
20828058 19 8430314632131210426
21499 59 18412821374150118935
21524375 3 18411971468936889994
22485316 2 8502368927692264298
23500284 214 18408328808414836882

> <PUBCHEM_SHAPE_MULTIPOLES>
196.77
7.59
1.7
1.04
2.98
0.64
-0.04
-5.58
0.32
0.32
0.11
-0.34
-0.06
-0.42

> <PUBCHEM_SHAPE_SELFOVERLAP>
334.46

> <PUBCHEM_SHAPE_VOLUME>
133.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
