94403
  -OEChem-05042410323D

 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  3  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  3  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>
94403

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <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>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
2

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
000170C30000000A

> <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

$$$$