20219
  -OEChem-10241503263D

 33 32  0     0  0  0  0  0  0999 V2000
    2.9478   -0.3058    0.1666 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8528    1.7077   -0.0925 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2176    0.3697   -0.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9370   -0.4539    0.1070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4623   -0.5139    0.0572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6912    0.4275   -0.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7407    0.3034   -0.1266 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6057   -0.3729    0.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9788   -0.5764   -0.0606 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8464    0.4905    0.0306 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2062    0.3761    0.1607 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2978   -0.6298    0.3175 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2709   -0.8222   -0.5797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2514    1.1440    0.7324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2106    0.8831   -1.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9311   -0.9525    1.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9118   -1.2392   -0.6582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4812   -1.0139    1.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4170   -1.2992   -0.7071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7087    0.9473   -0.9937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7121    1.2064    0.7452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7184    0.8180   -1.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8041    1.0747    0.6497 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6160   -0.9085    1.0470 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6596   -1.1035   -0.7242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0485   -1.0834    0.9072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9617   -1.3376   -0.8471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8812    0.0285   -0.1929 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3111    0.9366   -0.7757 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2426    1.0772    1.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2946   -1.2342    1.2207 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0379   -1.5691   -0.4061 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3209   -0.2446   -1.4960 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 11 12  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 13  2  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
20219

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
294
120
231
203
125
110
123
280
192
34
145
78
92
73
7
58
297
188
28
279
75
158
15
303
3
164
68
177
212
127
55
284
160
185
207
187
76
281
199
33
74
87
112
180
141
114
100
140
27
324
86
4
319
131
90
179
248
56
39
44
23
95
186
226
66
9
47
239
189
216
236
320
12
11
116
274
322
43
126
2
272
229
200
301
288
329
54
117
300
165
312
221
101
331
210
296
19
286
20
35
16
72
45
85
65
77
270
36
255
330
166
22
146
156
238
305
107
265
8
267
266
311
263
29
332
42
293
50
193
204
17
91
99
105
154
275
81
71
13
315
122
14
306
102
250
257
261
46
59
151
63
219
108
52
103
97
243
119
48
136
254
41
60
264
214
175
5
209
235
62
290
174
161
258
309
232
149
282
183
67
88
21
321
317
24
325
70
82
30
249
162
283
64
51
182
61
143
133
328
150
83
118
222
218
57
201
121
308
26
247
170
89
316
273
124
259
211
298
178
299
79
262
135
49
289
132
198
194
295
69
304
310
167
111
327
128
292
277
134
196
104
253
163
94
32
153
138
256
176
40
302
314
278
172
268
106
152
139
137
233
252
6
241
240
208
237
234
191
142
155
129
228
251
215
184
276
147
242
195
181
53
130
197
157
171
307
323
113
31
25
269
10
115
84
220
213
225
190
93
244
18
96
173
38
206
80
245
318
291
98
287
223
168
313
169
205
109
230
217
285
159
326
148
202
271
227
224
37
144
246
260

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.43
10 0.66
11 0.42
12 -0.29
13 -0.3
2 -0.57
31 0.15
32 0.15
33 0.15
8 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 13 hydrophobe
1 2 acceptor
1 9 hydrophobe
3 3 5 7 hydrophobe
3 4 6 8 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00004EFB00000001

> <PUBCHEM_MMFF94_ENERGY>
2.0639

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.386

> <PUBCHEM_SHAPE_FINGERPRINT>
10968037 39 10737286849199244371
12091667 2 17530965774880953449
12714333 28 10809344442598907830
13533116 47 15267068000042542934
1420 363 18343585139891806287
14251718 22 11746936486484526713
14251764 46 18413106156177612435
14729087 3 11599732749262457595
15048467 5 8214144053599328615
15242439 84 17821446880856233489
17834072 8 18260550026004408570
17834076 25 9079115557419176975
187816 3 16153427242399960161
20605781 2 9295287240079368300
20621476 38 18341050735694284486
20621476 8 18410013192068314421
20645477 70 18188768336845849474
20735858 18 15913326883931600398
20767249 213 9079113362632931395
21130983 4 8862939489608244334
21267235 1 18411143527884959561
22224240 67 10952043438350101860
23218964 4 18408039606865703031
23402539 116 17846774114127835421
23521765 1 18341894090886896059
300161 21 10015586091044628761
42788 4 18410573989879032593
4463277 17 18333732416359011388
59755656 215 18335421235891013463
8209 1 18333449841917859790

> <PUBCHEM_SHAPE_MULTIPOLES>
255.8
17.78
1
0.65
7.23
0.22
0.01
-4.78
1.21
-0.5
0.04
-0.18
-0.03
0.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
467.334

> <PUBCHEM_SHAPE_VOLUME>
162.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
