70542151
  -OEChem-04192418043D

 30 30  0     1  0  0  0  0  0999 V2000
   -0.7329   -0.7698   -1.1963 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2558    2.1745    0.5514 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0736    1.1134    0.1434 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5013    1.1566   -0.4553 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4929    0.2562    0.2934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8545    2.1519   -0.5258 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9058    0.3981   -0.2742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5487   -0.2729    0.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9017   -0.4590    0.4909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8888   -0.9459    1.2099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1969    2.1644    0.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4540   -2.2104    1.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2847   -2.0014   -1.2751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6590   -2.7555   -0.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1581    1.3872    1.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8659    2.1912   -0.4178 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4765    0.8700   -1.5144 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1814   -0.7922    0.2222 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4967    0.5231    1.3571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4104    3.1500   -0.4286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9418    1.9515   -1.6008 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9133    0.1054   -1.3305 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2243    1.4459   -0.2250 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9418   -0.1674    1.5452 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9046   -0.3435    0.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6301   -1.5181    0.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7257   -0.5156    2.1920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7340   -2.7702    1.9753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4236   -2.3812   -2.2819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0979   -3.7394   -0.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 13  2  0  0  0  0
  2 11  3  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  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 11  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  2  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  1  0  0  0  0
 10 27  1  0  0  0  0
 12 14  2  0  0  0  0
 12 28  1  0  0  0  0
 13 14  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70542151

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.62
10 -0.15
11 0.36
12 -0.15
13 0.16
14 -0.15
2 -0.56
27 0.15
28 0.15
29 0.15
3 0.14
30 0.15
6 0.2
8 0.17

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 9 hydrophobe
5 3 4 5 6 7 hydrophobe
6 1 8 10 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0434634700000001

> <PUBCHEM_MMFF94_ENERGY>
20.6969

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

> <PUBCHEM_SHAPE_FINGERPRINT>
10610426 29 16340871044089661583
10922049 32 18267591195415909689
11322862 65 18338524023476305886
11357001 24 18336270118928048904
11578080 2 17201066248018644817
15906896 17 18409171012841504387
16945 1 18338252551599649001
20361792 2 17980764053952258942
20524608 308 18342174453683348364
20711985 344 18339063999486071930
20871998 184 18340779211961080596
21524375 3 18266457603149046761
22224240 67 18342181004041900953
23402539 116 18343016731631070447
23419403 2 15193566884338622771
23532345 11 18337940294872253952
23728640 28 18410569557415021002
2748010 2 18051163339705538183
366044 4 18269272370106526473
474229 33 18410015390975798321
69090 78 18338514132245899976
7364860 26 17475514971902968941
81228 2 18264191677187873137
81539 233 17974850562659370293

> <PUBCHEM_SHAPE_MULTIPOLES>
278.15
5.74
3.1
1.09
10.01
0.08
0.05
-0.19
-0.85
-3.75
0.04
-0.42
0.48
-0.44

> <PUBCHEM_SHAPE_SELFOVERLAP>
552.536

> <PUBCHEM_SHAPE_VOLUME>
161.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$