441445
  -OEChem-04262409113D

 37 37  0     1  0  0  0  0  0999 V2000
   -2.2887    1.9761    1.8415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0300    2.2728    0.4226 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4544    1.2654   -1.8933 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7034   -0.9773    1.9092 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6022   -1.9712    0.0801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7030    0.9311    0.0925 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3934    0.5077   -0.8292 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9060   -1.0875    0.1789 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0959   -2.4140    0.1464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4745   -2.3280   -0.1301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6945   -0.0843   -0.9163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0262    1.2012   -0.4207 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5631   -2.9828   -0.4695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8921    1.8706    0.6334 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4360    0.9873   -0.6974 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6849    0.6491    0.0989 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9539    0.7052   -0.7542 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2276    0.4371    0.0552 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2183   -0.9585    0.6521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1955   -0.6748    1.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4372   -2.6062   -0.6887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8080   -2.8529    1.0914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6720    0.1698   -1.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0964   -0.5147   -1.7303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9287    1.9110   -1.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5396   -4.0542   -0.6327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5073   -2.4650   -0.5936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6124    0.6721    1.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7623    1.3566    0.9329 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5438   -0.3553    0.5134 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0251    1.6925   -1.2297 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8610   -0.0264   -1.5687 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3547    1.1719    0.8574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8691    2.4064    2.5050 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2744   -0.1349   -1.6120 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4499    1.4386   -1.2414 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6874   -1.8837    2.2840 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 34  1  0  0  0  0
  2 14  2  0  0  0  0
  3 15  2  0  0  0  0
  4 19  1  0  0  0  0
  4 37  1  0  0  0  0
  5 19  2  0  0  0  0
  6 12  1  0  0  0  0
  6 15  1  0  0  0  0
  6 28  1  0  0  0  0
  7 18  1  0  0  0  0
  7 35  1  0  0  0  0
  7 36  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 13  2  0  0  0  0
 11 12  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 14  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
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 18  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 19  1  0  0  0  0
 18 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
441445

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.65
10 -0.08
11 0.09
12 0.36
13 -0.3
14 0.66
15 0.57
16 0.06
18 0.33
19 0.66
2 -0.57
20 0.1
21 0.1
22 0.1
26 0.15
27 0.15
28 0.37
3 -0.57
34 0.5
35 0.36
36 0.36
37 0.5
4 -0.65
5 -0.57
6 -0.73
7 -0.99
8 -0.16
9 -0.16

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
1 7 cation
1 7 donor
3 1 2 14 anion
3 4 5 19 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
0006BC6500000001

> <PUBCHEM_MMFF94_ENERGY>
35.5061

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.866

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18410859879945382926
11036077 4 18341612551770590915
11545043 162 17704078378494150526
11552529 35 18272083920307406158
12523318 42 18270950323629154938
12549972 3 16555972661285658021
12596599 1 18334852767252555770
12633257 1 18191862332480294130
12788726 201 18196107739884642159
12824470 246 18334851761934445385
13167823 11 18333453140436931872
13583140 156 17275092917274178962
13631057 29 18266179624739542478
15099037 8 18263084464836560333
15537594 2 17677338195519385770
15842332 3 18044120009899705181
19141452 34 18263082136784885860
19784866 135 18340488980136968859
20281475 54 18334293163236705596
20681651 13 18335130969295414376
21054139 6 18114462370805029566
21673915 165 18335699468673655306
23503953 91 18336540517717171520
23503958 8 18412823590337107658
235170 7 12829497995757031858
23559900 14 18268419295038517888
23598288 3 18130232665523337789
23598291 2 18040726886792971964
463206 1 17977942719990627879
5104073 3 18343577430989792232
573450 72 18409726248870203264
5924683 9 18412260649110855187
59755656 520 18339357454081775725
633830 44 16371012858548708740
90127 26 17132110239286837064
9981440 41 16629401325133519781

> <PUBCHEM_SHAPE_MULTIPOLES>
351.7
10.87
2.97
1.25
9.97
1.01
-0.2
5.25
-0.48
-4.33
-0.45
0.42
-0.41
-1.72

> <PUBCHEM_SHAPE_SELFOVERLAP>
701.718

> <PUBCHEM_SHAPE_VOLUME>
206.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$