151428
  -OEChem-06042102393D

 35 34  0     1  0  0  0  0  0999 V2000
    0.5365   -1.3975    1.6929 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2456    0.8394   -1.9236 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3755    2.1626    1.6008 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0154    2.0931   -0.2148 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4416   -0.6455   -0.3082 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2464   -3.5821   -0.1104 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1590    2.0411   -0.0310 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8693   -1.6951   -0.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4414   -2.1613   -0.3917 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1081   -0.2127   -0.3752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5546    0.1889   -0.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5520   -1.3801    0.4637 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4703    0.1986    0.2556 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7825    1.6754   -0.3431 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6712    0.3158   -0.6714 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8531    1.5596    0.5009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5804   -2.2973   -0.6510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0949   -1.8797    0.9886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2431   -1.9981   -1.4568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4346    0.4092    0.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8816   -0.0130   -1.4295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7833   -0.0377    0.9752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2361   -0.4113   -0.6900 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7738   -0.2284    1.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5783    1.9089   -1.3936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1049    2.2827    0.2664 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3320   -0.6359   -1.3180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4908   -3.7770    0.8604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8974   -4.1299   -0.6724 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4266    0.9896   -0.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1238   -0.6657   -0.8464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7984    1.4725   -0.5854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3601    1.8182    0.9432 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0335    0.8990   -2.4902 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9908    3.0532    1.7466 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 15  1  0  0  0  0
  2 34  1  0  0  0  0
  3 16  1  0  0  0  0
  3 35  1  0  0  0  0
  4 16  2  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 27  1  0  0  0  0
  6  9  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 14  1  0  0  0  0
  7 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 12  1  0  0  0  0
  9 19  1  0  0  0  0
 10 11  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 14  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  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
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
151428

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.57
12 0.57
13 0.36
14 0.27
15 0.28
16 0.66
2 -0.68
27 0.37
28 0.36
29 0.36
3 -0.65
32 0.36
33 0.36
34 0.4
35 0.5
4 -0.57
5 -0.73
6 -0.99
7 -0.99
9 0.33

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 cation
1 6 donor
1 7 cation
1 7 donor
3 3 4 16 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
2

> <PUBCHEM_CONFORMER_ID>
00024F8400000001

> <PUBCHEM_MMFF94_ENERGY>
11.9008

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.884

> <PUBCHEM_SHAPE_FINGERPRINT>
10681291 71 18338527361029943285
10980938 120 18263639576806832797
13294875 104 18341315752482430642
13618510 140 18339359665541305877
14123255 52 18412819184122771857
15279308 100 18341335607984305830
15775835 57 18260548926487343711
17134986 127 18341607110052184319
17357990 137 17386556011592727612
1798214 55 18411131425163381409
18186145 218 18060145374541183267
20233049 118 18410012130831746652
20304884 271 18340482356949264395
20653085 51 18195253432076746938
20671657 1 18198614450524072623
21041028 32 17546435683686672879
21524375 3 18333723620271523639
22926399 65 18336273448071236724
23557571 272 17620185877012186326
23559900 14 18342463682057385860
25 1 18410293571248141911
2637199 183 18411989035489741629
298252 57 18410014333754512666
3060560 45 18272082743433444295
44154327 71 18114467764619412853
7364860 26 18195805159528621471
7832392 63 18340761624011890261
81228 2 17758390060565062491

> <PUBCHEM_SHAPE_MULTIPOLES>
290.85
7.13
3.15
1.14
6.48
1.55
0.06
-6.28
-1.46
1
0.32
-1.15
-0.25
0.2

> <PUBCHEM_SHAPE_SELFOVERLAP>
553.849

> <PUBCHEM_SHAPE_VOLUME>
177.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
