4128305
  -OEChem-09042101443D

 36 35  0     1  0  0  0  0  0999 V2000
    0.3379   -1.6531    1.3462 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6042   -1.3009    1.1092 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8915   -1.8000   -0.9869 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4794    2.4535    0.9084 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5451   -0.3965   -0.3949 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7010   -2.8497   -0.9180 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3969    3.4586   -0.9456 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9401   -0.9281   -0.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9821    0.5834    0.3006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6395   -1.4057   -0.6772 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4195   -1.1880    0.2108 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2930    1.0089    0.9636 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7739    1.3820   -0.9894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7797   -0.0232    0.2566 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3020    1.3360   -0.2043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7861   -1.1369    0.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3020    2.4595   -0.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7916   -1.1840   -0.6568 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0932   -1.4740    0.9297 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1681    0.8297    0.9934 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5116   -0.9197   -1.6491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5687    0.0177    1.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4482    0.4585    1.8974 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2825    2.0776    1.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1495    0.8139    0.3094 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4887    1.0848   -1.7642 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7622    1.2610   -1.3863 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9093    2.4536   -0.8040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4192   -0.1119   -1.3619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2136    1.5984    0.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5763    1.2813   -1.2657 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8822   -3.1426   -1.4504 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5091   -3.0645   -1.5010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0865    3.4428   -1.6902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7751    4.2599   -0.9191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2654   -2.0098    0.9592 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 16  1  0  0  0  0
  2 36  1  0  0  0  0
  3 16  2  0  0  0  0
  4 17  2  0  0  0  0
  5 11  1  0  0  0  0
  5 14  1  0  0  0  0
  5 29  1  0  0  0  0
  6 10  1  0  0  0  0
  6 32  1  0  0  0  0
  6 33  1  0  0  0  0
  7 17  1  0  0  0  0
  7 34  1  0  0  0  0
  7 35  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 20  1  0  0  0  0
 10 11  1  0  0  0  0
 10 21  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 22  1  0  0  0  0
 15 17  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4128305

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.57
10 0.33
11 0.57
14 0.36
15 0.06
16 0.66
17 0.57
2 -0.65
29 0.37
3 -0.57
32 0.36
33 0.36
34 0.37
35 0.37
36 0.5
4 -0.57
5 -0.73
6 -0.99
7 -0.8

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <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 2 3 16 anion
3 9 12 13 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
003EFE3100000001

> <PUBCHEM_MMFF94_ENERGY>
24.8263

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.805

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18268427936754862278
11132069 177 18342457088047950058
11715629 250 18342739589817379878
12892183 10 18189594130502679450
14648413 74 17981888545004489174
14787075 74 17607531533152852963
15375462 6 18342459222742070574
15420108 30 16322081622942688059
17492 54 17903072570638549052
192875 21 18041551537973267108
19973954 147 18267872679035133630
21069387 34 12612751341213569883
21524375 3 17397833380315491173
22802520 49 18127700318107890326
23402539 116 18339912839864337958
23557571 272 18273501173473114030
2748010 2 18268434529387165556
589210 1 18267870471300650182
6049 1 18127145081963381038
74978 22 17905889180174174966
7832392 63 17976260140771066206
81228 2 18262814951602075937
9925002 15 17338986864792567694

> <PUBCHEM_SHAPE_MULTIPOLES>
311.43
6.1
3.34
1.07
2.37
1.67
0.07
-0.12
0.83
-1.19
-0.69
0.14
-0.07
0.58

> <PUBCHEM_SHAPE_SELFOVERLAP>
602.018

> <PUBCHEM_SHAPE_VOLUME>
188.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$