638500
  -OEChem-09282123013D

 47 46  0     0  0  0  0  0  0999 V2000
   -3.0265   -0.3741    0.7220 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4325    0.8700   -0.6243 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6937    0.8032    1.8196 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0840   -2.6843    0.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7898   -0.3596    0.8538 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7047   -3.3377   -0.1309 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0233   -1.4672    0.8918 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4757    2.1646    1.1447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3311   -2.3682   -0.6568 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8802   -0.2439   -0.1825 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1429    2.2679    0.4568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0562   -1.8218   -2.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4231   -1.9732    0.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8922    2.5148   -0.8429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4683   -1.0039   -0.4246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4716    2.6048   -1.4657 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0263    2.7356   -1.8090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0056    0.5481    0.4763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4977    1.1252    1.7689 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6220    0.8445    2.4036 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8885    0.6241    2.5441 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4767   -2.4441   -0.9828 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7662   -3.4127    0.4647 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3892   -3.7387    0.8411 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7743   -4.1979   -0.8078 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2950   -1.5200    1.7014 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4909    2.9330    1.9289 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3287    2.3950    0.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7585    0.2544    0.2431 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5362    0.3388   -1.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2343   -1.2134   -0.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2833    2.1256    1.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5841   -2.4134    1.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9523   -1.4510   -2.5391 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3484   -2.6096   -2.6788 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6742   -1.0079   -1.9870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2593   -1.5490   -0.9518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0479   -0.2313   -1.0757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5796    1.8558   -2.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2621    2.4279   -0.7288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6324    3.5979   -1.8970 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8328    3.6381   -2.4008 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0902    1.8900   -2.5024 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0099    2.8779   -1.3638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2804    1.8610    1.5632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9198    0.3325    2.3916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6762    1.6263    2.2870 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 18  1  0  0  0  0
  2 18  2  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5  7  2  0  0  0  0
  5 10  1  0  0  0  0
  6  9  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 11  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  2  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 14  2  0  0  0  0
 11 32  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 15  1  0  0  0  0
 13 33  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 19  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
638500

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.43
10 0.14
11 -0.29
12 0.14
13 -0.29
14 -0.28
15 0.42
16 0.14
17 0.14
18 0.66
19 0.06
2 -0.57
26 0.15
3 0.14
32 0.15
33 0.15
4 0.14
5 -0.28
6 0.14
7 -0.29
8 0.14
9 -0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 10 hydrophobe
1 12 hydrophobe
1 2 acceptor
3 14 16 17 hydrophobe
4 3 5 8 11 hydrophobe
4 4 6 7 9 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0009BE240000000A

> <PUBCHEM_MMFF94_ENERGY>
19.7284

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.492

> <PUBCHEM_SHAPE_FINGERPRINT>
10382601 240 18335126605898493514
10708813 3 18342733052866482473
11244481 83 16952852516103057065
12156800 1 14685861578990181340
12422481 6 18193815099553844770
12633257 1 17749100132160657603
13402501 40 17903062340448819765
13965767 371 18196342945236670050
14251751 93 17759824914633382700
1601671 61 18410860932269957386
17859628 37 18410854330757770871
19026451 147 9006497118342280321
20621476 7 18267587905581509985
23558518 356 18121775294738557034
3524813 1 18198613350679934202
474 4 18413386519327759147
539174 4 18201430342609736825
57100710 29 18055330664605049170
7064713 232 18198606912693042432

> <PUBCHEM_SHAPE_MULTIPOLES>
379.27
6.93
4.28
1.76
8.07
0.55
-0.21
-2.48
3.04
-1.96
-1.47
-0.17
-0.87
-0.7

> <PUBCHEM_SHAPE_SELFOVERLAP>
720.521

> <PUBCHEM_SHAPE_VOLUME>
233.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$