146152608
  -OEChem-06142410153D

 46 48  0     1  0  0  0  0  0999 V2000
   -2.7249    1.7475    2.0741 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9131    1.8576   -2.0206 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9387    2.5609   -2.0204 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1241    1.5800    0.4058 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1225   -1.3346   -0.5962 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5939    1.9640   -0.7372 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9867    2.8493    0.3094 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3952    0.7948   -0.2714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0326    2.1229    1.1790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3796    0.8259   -0.0743 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3375   -0.7101    0.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8117    1.1981    0.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4006    1.4362    0.9300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0050   -1.7798    0.0735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7875    1.3806    0.1544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1239   -2.2826   -0.8861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9786   -1.5381   -1.9424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7512   -2.1231   -2.1534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7098   -1.7757    1.4415 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1130   -2.8078   -0.4623 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5763    0.0440    0.6335 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5227   -2.3022    1.8384 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4217   -2.8108    0.9029 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2046   -0.8969    1.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7769    3.2607    0.9476 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4977    3.7094   -0.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4621    0.0471   -1.0738 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8983    0.2829    0.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4352    2.8221    1.9208 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4164    1.2964    1.7372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0732    1.1268   -1.0847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1848   -1.1663   -0.4822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3656   -1.0527    1.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3351    1.6502   -0.7086 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7721    1.9626    0.9266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9264    1.2198   -0.5229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1781    1.0841    1.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7861    2.4751    0.1132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4773    1.0112   -0.6114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7556   -1.2506   -2.6376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3488   -2.4050   -3.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3978   -1.3793    2.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8238   -3.2056   -1.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7841   -2.3122    2.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3749   -3.2129    1.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7606   -1.7323    1.3912 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2  3  2  0  0  0  0
  2  6  1  0  0  0  0
  3  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 13  1  0  0  0  0
  4 36  1  0  0  0  0
  5 11  1  0  0  0  0
  5 14  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 12  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 15  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 21  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 14 16  1  0  0  0  0
 14 19  2  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  2  0  0  0  0
 17 18  2  0  0  0  0
 17 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 22  1  0  0  0  0
 19 42  1  0  0  0  0
 20 23  1  0  0  0  0
 20 43  1  0  0  0  0
 21 24  3  0  0  0  0
 22 23  2  0  0  0  0
 22 44  1  0  0  0  0
 23 45  1  0  0  0  0
 24 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152608

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.57
10 0.06
11 0.26
12 0.2
13 0.57
14 -0.15
17 -0.3
18 -0.15
19 -0.15
2 -0.21
20 -0.15
21 -0.2
22 -0.15
23 -0.15
24 -0.18
3 -0.21
36 0.37
4 -0.73
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
45 0.15
46 0.18
5 0.05
6 0.23
7 0.09
8 0.09
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 15 hydrophobe
1 24 hydrophobe
1 4 donor
1 5 cation
5 5 14 16 17 18 rings
6 14 16 19 20 22 23 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
-1

> <PUBCHEM_CONFORMER_ID>
08B61CA000000001

> <PUBCHEM_MMFF94_ENERGY>
32.3938

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.612

> <PUBCHEM_SHAPE_FINGERPRINT>
10369192 42 14637715430100951884
11513181 2 17558542504867089727
12035759 4 17986087799539698431
121448 382 16819985563961104444
12422481 6 18122049906852842786
12592029 89 18261123967338491649
12788726 201 17767425817152163765
133893 2 18119554058486766889
14840074 17 18261678073885561640
15415430 2 17621610831418071085
15664445 248 14803147412434317412
16752209 62 18126019383793335917
17977361 122 18410004455629924816
20645476 183 17899997211131062653
20905425 154 18194973932842858773
23419403 2 16518480350113755175
23559900 14 17917725629802601972
23728640 28 18201161069387356662
35225 105 17833018269880800991
404807 14 15689591416219359470
445580 8 18337656526166495618
474 4 18333732403263151939
57483677 78 18197227060038951605
6287921 2 17269200457903129042
7064713 232 18129373800870562456
81228 2 17478617166983572313
9925002 15 17915433074674603127

> <PUBCHEM_SHAPE_MULTIPOLES>
468.12
7.01
3.98
1.91
3.34
0.35
0.51
-2.27
-1.74
0.58
0.25
-0.22
0.21
-1.86

> <PUBCHEM_SHAPE_SELFOVERLAP>
977.456

> <PUBCHEM_SHAPE_VOLUME>
265.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
