142765
  -OEChem-12242200443D

 33 32  0     1  0  0  0  0  0999 V2000
   -1.9400    1.0832    1.4708 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4230   -1.9459   -0.3399 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6074   -2.2760    0.1768 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6725    3.2441    0.0128 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6480    0.6323   -0.6908 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3302   -0.1706   -0.3769 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6286   -0.0003   -0.6215 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8568   -1.5750    0.8345 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7676    1.2520    0.1032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5683    1.8370   -0.3781 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8880   -0.2447   -0.2167 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2034   -0.8408    0.2743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7713    1.1453    0.2542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8701   -0.0383   -0.3163 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5177   -0.5788   -0.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6918   -1.5234   -0.1323 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8691    1.3869    1.1884 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5902    1.8057   -0.3658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6136    1.7761   -1.4710 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8013   -0.3904   -1.3005 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0686   -0.7993    0.2527 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2088   -1.9113    0.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2648   -0.7267    1.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6402    3.3314    1.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5695    3.6240   -0.2869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4305    0.7072   -1.6799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5896    0.1283   -1.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2476    0.3866    0.6185 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5404    0.7507   -1.2973 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5659   -0.3046   -0.3820 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8277   -1.8107    1.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1594   -2.1069    1.3428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3324   -2.9143   -0.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 16  1  0  0  0  0
  2 33  1  0  0  0  0
  3 16  2  0  0  0  0
  4 10  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 26  1  0  0  0  0
  6 12  1  0  0  0  0
  6 15  2  0  0  0  0
  7 15  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 15  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 13  1  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 14 16  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
142765

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.57
10 0.33
12 0.25
13 0.57
14 0.36
15 0.55
16 0.66
2 -0.65
24 0.36
25 0.36
26 0.37
29 0.4
3 -0.57
30 0.4
31 0.4
32 0.4
33 0.5
4 -0.99
5 -0.73
6 -0.7
7 -0.85
8 -0.85

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 cation
1 4 donor
1 5 donor
1 7 donor
1 8 donor
3 2 3 16 anion
4 6 7 8 15 cation

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
4

> <PUBCHEM_CONFORMER_ID>
00022DAD00000001

> <PUBCHEM_MMFF94_ENERGY>
25.0257

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.861

> <PUBCHEM_SHAPE_FINGERPRINT>
11045515 52 18040151807725806492
11046707 91 18411417301990609248
11056379 131 18267875990713635292
11806522 49 18335139808570055452
12841375 25 18410292553630984637
15352361 1 18410572920253224135
15415430 10 18411138056228545247
18915474 69 18333169466531976206
200 152 17894914014188030576
20112054 13 10807939275138757537
20621476 91 18339060671450978810
20671657 53 18337957899732066989
20871999 31 18187638098942319005
221490 88 18117845627337395715
22959321 105 18187923941716250916
23402539 116 18260545598156753630
23403322 49 18408038520202281231
23557571 272 17916594107466888780
23559900 14 18340476850532516576
238078 22 18409450301458347725
4416823 128 18337952406626949575
58143232 49 18410014350976261397
7062679 117 18410016533399870518

> <PUBCHEM_SHAPE_MULTIPOLES>
286.76
10.38
2.51
0.81
10.19
0.94
0.15
-7.14
-0.48
-2.31
0.13
-0.01
0.08
-0.49

> <PUBCHEM_SHAPE_SELFOVERLAP>
551.139

> <PUBCHEM_SHAPE_VOLUME>
172.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$