15691192
  -OEChem-04252412283D

 30 29  0     1  0  0  0  0  0999 V2000
   -4.1771   -1.0561   -1.5051 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3993   -1.4256    0.7198 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0056   -0.8325    0.5233 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1220    0.7193   -0.8815 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5985    0.2141   -0.1493 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8372    1.0731    1.4252 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1975    0.2956    0.1403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3263    1.0851   -0.5365 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1991    0.6730   -0.3599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7320    0.7783   -0.0045 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2750   -0.1633    0.3327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1397   -0.6664   -0.2070 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6350   -0.5585    0.5207 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9738   -0.1363   -0.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2239    0.4596    1.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3577   -0.7771   -0.0226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2954    0.8845   -1.6149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1287    2.1584   -0.4166 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3748    1.7399   -0.1735 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2506    0.5212   -1.4454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4628    1.4026   -0.5312 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0927   -1.2255    0.1295 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2099   -0.0120    1.4172 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7490    1.2086    0.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2649    0.4259    1.9652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7976    0.9290    1.7357 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5095   -1.6273    0.3180 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6251   -0.3748    1.6003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4355   -1.9978   -1.5976 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8693   -0.5578    0.1479 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 29  1  0  0  0  0
  2 12  2  0  0  0  0
  3 14  1  0  0  0  0
  3 30  1  0  0  0  0
  4 14  2  0  0  0  0
  5 11  1  0  0  0  0
  5 13  1  0  0  0  0
  5 24  1  0  0  0  0
  6 10  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  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 11  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 12  1  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
15691192

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.65
10 0.33
11 0.27
12 0.66
13 0.33
14 0.66
2 -0.57
24 0.36
25 0.36
26 0.36
29 0.5
3 -0.65
30 0.5
4 -0.57
5 -0.9
6 -0.99

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 cation
1 5 donor
1 6 cation
1 6 donor
3 1 2 12 anion
3 3 4 14 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
00EF6DB800000003

> <PUBCHEM_MMFF94_ENERGY>
6.6369

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.864

> <PUBCHEM_SHAPE_FINGERPRINT>
10680689 15 17822292357863702133
10912923 1 18410857646720365280
11287383 113 17489582390241063584
11315181 36 18201997737981124457
11401426 45 11818994084442940516
12091667 2 17967814916717924560
13167823 11 18334009463293018146
13288520 33 18408603669558486949
13675066 3 15626220221543135000
14123238 8 18410012139410826372
1420 363 18334860523768144402
14251718 22 17821729468118645322
15501527 16 10375875186262537831
17834072 33 18409449211027343020
17844677 252 17418094330025287760
200 152 17967530177423624717
20281389 69 10952053350807852530
20645477 70 17458903735357157194
20828058 21 17917992771929457516
20828058 44 18202845439596607369
23402539 116 18113615664250237844
42788 4 17967251983833557148
49783359 22 18201433671014446350
57483677 66 18335980874999383154
7062679 117 18187088385751231530
7495541 125 18343298197922972512
90127 26 16128651942416663360

> <PUBCHEM_SHAPE_MULTIPOLES>
254.67
13.88
1.15
0.99
13.12
0.11
0.02
2.98
0.07
-0.98
0
-0.98
0.01
-0.86

> <PUBCHEM_SHAPE_SELFOVERLAP>
480.001

> <PUBCHEM_SHAPE_VOLUME>
156.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$