21158605
  -OEChem-04162413013D

 55 54  0     1  0  0  0  0  0999 V2000
   -3.6379   -2.5199    0.4339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8119   -1.7119    0.7103 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3939    1.7190    2.9410 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.6008    3.7369    2.5568 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4203    0.2520   -1.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5288    1.1643   -1.9687 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4599    0.6615    0.3595 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4732    0.7555   -3.4424 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3133   -0.2469    1.1961 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5701    1.6439   -4.2832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9317    2.0486   -0.6828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1526    2.7555    0.4344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1911   -0.8844   -1.2849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6562   -1.5960   -0.0325 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0415    1.3168   -1.6447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1580    0.0075   -1.9128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2559    1.8430    1.2701 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8494   -1.3481    1.8066 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4220   -1.8073    1.7285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4059   -2.3736   -0.3392 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1201   -2.7808    0.6179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2414   -2.1900    0.3015 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9465   -2.9504   -0.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    2.5049    2.3646 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4395    0.2662   -1.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0615   -0.7785   -1.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5121    1.1562   -1.5562 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8929    2.1963   -1.8938 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4422    0.7470    0.7525 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8768    1.6741    0.4377 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4854    0.7783   -3.8633 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1201   -0.2799   -3.5189 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3685   -0.0027    1.2842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6785    1.4107   -0.2048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4926    2.8037   -1.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9075    2.6846   -4.2521 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5384    1.6059   -3.9211 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5766    1.3138   -5.3266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8688    3.2632    1.0928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5361    3.5480   -0.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4796   -1.6377   -2.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1284   -0.3531   -1.0958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4703   -0.8705    0.7666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2700    1.8903   -2.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4689   -0.4410   -2.6239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5555    1.3076    0.6178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8810    1.0918    1.7668 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5442   -1.9639    2.3719 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7459   -0.9499    1.7233 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2124   -2.3231    2.6757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4782   -3.1258   -1.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9358   -3.4386    0.3208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2001   -1.4436    1.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8764   -3.7056   -0.7904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6691   -1.6530    1.6704 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 14  1  0  0  0  0
  2 55  1  0  0  0  0
  3 24  1  0  0  0  0
  4 24  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6  8  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7  9  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 10  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 18  2  0  0  0  0
  9 33  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 17  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 20  1  0  0  0  0
 14 43  1  0  0  0  0
 15 16  2  0  0  0  0
 15 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 24  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 19  1  0  0  0  0
 18 48  1  0  0  0  0
 19 21  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 20 22  2  0  0  0  0
 20 51  1  0  0  0  0
 21 23  2  0  0  0  0
 21 52  1  0  0  0  0
 22 23  1  0  0  0  0
 22 53  1  0  0  0  0
 23 54  1  0  0  0  0
M  CHG  1   3  -1
M  END
> <PUBCHEM_COMPOUND_CID>
21158605

> <PUBCHEM_CONFORMER_RMSD>
1.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
248
168
150
280
60
1
99
296
157
163
119
278
12
281
233
289
32
199
309
270
202
223
136
269
300
65
192
74
155
311
112
238
58
294
276
16
37
262
205
266
174
88
274
137
121
242
106
176
303
225
207
320
256
265
75
279
92
130
104
255
260
146
259
139
318
128
71
293
86
105
62
195
244
38
125
275
127
89
143
252
28
123
118
110
253
301
57
96
194
190
317
321
177
13
69
286
124
113
263
283
288
14
164
36
188
324
306
212
83
171
166
25
19
64
82
206
228
203
40
144
237
234
319
245
91
178
46
264
23
78
200
55
241
120
108
167
310
209
41
299
196
204
230
138
295
308
226
87
21
154
173
47
313
18
249
277
80
290
15
10
5
254
159
26
53
76
198
129
49
61
93
31
239
141
208
304
214
9
291
185
285
267
115
126
217
221
33
180
20
142
109
72
145
240
97
107
98
84
258
271
229
246
302
11
316
51
17
156
114
27
219
67
24
287
292
272
54
70
79
122
298
43
101
222
147
100
133
179
284
29
8
236
183
42
66
30
44
220
3
39
297
85
182
175
90
170
273
140
161
77
131
116
134
56
111
197
7
94
211
158
189
186
235
153
172
45
132
315
165
73
243
102
52
261
35
151
312
103
63
162
135
50
187
149
160
22
305
68
152
48
148
257
213
218
169
216
224
215
191
4
227
117
247
250
95
307
232
322
6
314
268
181
34
282
251
184
193
210
323
81
201
59
231
325

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.28
11 0.14
13 0.14
14 0.42
15 -0.29
16 -0.29
17 -0.11
18 -0.29
19 0.28
2 -0.4
20 -0.29
21 -0.29
22 -0.15
23 -0.15
24 0.91
3 -0.9
33 0.15
4 -0.9
44 0.15
45 0.15
48 0.15
51 0.15
52 0.15
53 0.15
54 0.15
55 0.4
7 0.14
9 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
15

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 10 hydrophobe
1 3 acceptor
1 4 acceptor
3 3 4 24 anion
4 11 12 15 17 hydrophobe
5 5 6 7 8 9 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
4

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0142DACD00000002

> <PUBCHEM_MMFF94_ENERGY>
18.2734

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.502

> <PUBCHEM_SHAPE_FINGERPRINT>
10708813 3 18186793665490752902
12104220 1 17910362059045027938
12788726 201 18126871466724249700
13615921 28 17339524169812866076
22749437 52 18264755580782166082
35225 105 17619403917927970181

> <PUBCHEM_SHAPE_MULTIPOLES>
470.43
7.29
4.23
3.65
0.82
0.92
-0.46
2.36
-0.01
-0.95
0.44
1.17
-4.67
-2.91

> <PUBCHEM_SHAPE_SELFOVERLAP>
891.87

> <PUBCHEM_SHAPE_VOLUME>
287.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$