146152884
  -OEChem-06142410153D

 51 53  0     1  0  0  0  0  0999 V2000
    2.6037   -1.1692    2.2227 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4498   -1.9746   -2.1925 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6022    2.2290    2.2592 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8360    2.4906    1.0481 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9740   -0.2609   -0.4492 N   0  0  2  0  0  0  0  0  0  0  0  0
    0.6002    1.3679   -0.3941 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3712    1.4670   -1.3637 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5490    1.0745   -2.2100 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7120    0.7107    0.6440 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5803   -1.5206    0.0326 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9085   -0.0166    1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7501    0.2655   -1.5820 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8275    1.8680    0.1328 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7565   -2.1195    1.1718 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9937    1.3121    1.2624 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6845   -2.5247   -1.1204 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8387   -0.7846   -2.6869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2723    0.6678   -0.8390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1754    1.3778   -0.1027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6551    1.7206    0.1087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7864    1.0172   -0.6246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5556   -0.7466   -0.4579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4093   -0.8397    0.8081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7114   -2.2360    1.1501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9599   -3.3759    1.4331 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5926   -1.3031    0.3986 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7315    0.6338    2.6132 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9188   -0.3463    1.4098 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7665    0.5275   -1.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2863    1.1562   -2.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6016    2.5768    0.9375 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3154    2.4510   -0.6545 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7671   -2.4535    0.8345 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2698   -2.9920    1.5901 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5832    1.8598    0.5207 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6319    0.5517    1.7227 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1970   -3.4329   -0.7855 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6976   -2.8239   -1.4958 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8506   -1.0215   -3.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4588   -0.4093   -3.5074 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6477    0.7492   -1.1986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2358    1.1522    0.9686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3137    2.4645   -0.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6186   -0.0629   -0.5388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7100    1.2734   -1.6885 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4134    2.6058    2.6405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6162   -1.2944   -0.3138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0726   -1.2608   -1.2799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8923   -0.3642    1.6493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3472   -0.2892    0.6675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1801   -4.3872    1.6839 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 14  1  0  0  0  0
  2 16  1  0  0  0  0
  2 17  1  0  0  0  0
  3 15  1  0  0  0  0
  3 46  1  0  0  0  0
  4 20  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 20  1  0  0  0  0
  6 41  1  0  0  0  0
  7  8  2  0  0  0  0
  7 18  1  0  0  0  0
  8 18  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 15  1  0  0  0  0
 10 14  1  0  0  0  0
 10 16  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 17  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 19  1  0  0  0  0
 18 22  1  0  0  0  0
 19 21  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 20 21  1  0  0  0  0
 21 44  1  0  0  0  0
 21 45  1  0  0  0  0
 22 23  1  0  0  0  0
 22 47  1  0  0  0  0
 22 48  1  0  0  0  0
 23 24  1  0  0  0  0
 23 49  1  0  0  0  0
 23 50  1  0  0  0  0
 24 25  3  0  0  0  0
 25 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152884

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.56
10 0.27
11 0.28
12 0.27
13 0.3
14 0.28
15 0.28
16 0.28
17 0.28
18 0.23
19 0.09
2 -0.56
20 0.57
21 0.06
22 0.09
23 0.2
24 -0.2
25 -0.18
3 -0.68
4 -0.57
41 0.37
46 0.4
5 -0.81
51 0.18
6 -0.73
7 -0.21
8 -0.21
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 25 hydrophobe
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 cation
1 6 donor
6 1 5 9 10 11 14 rings
6 2 5 10 12 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
08B61DB400000002

> <PUBCHEM_MMFF94_ENERGY>
45.9688

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.77

> <PUBCHEM_SHAPE_FINGERPRINT>
10169797 241 18341334465660746554
10928967 22 18410292527977978971
10981352 41 18197785603968448047
11135609 99 18042382683123295362
11315621 136 18334585658592926788
11552529 35 15193852757535899301
11796584 16 18261105236848768693
12107183 9 16700345096691815681
12633257 1 14548742789897859025
13103583 49 14620794855795970879
13383661 66 18193303951033214643
1361 87 18339934697143162695
13911882 115 18341610455494098152
13955234 65 17489579091738108248
14848178 96 12035739703503892420
14950920 106 14548725201985722151
15081414 286 18201157757835917312
15163728 17 11532211731394228486
15664445 248 18334293180491240140
15669420 48 15865217851785348391
15799311 1 17894916205180527529
17868525 174 10951233115270727284
17909252 39 18340215115352216066
193927 3 18202003175003493933
20715895 44 9799146097467002671
20775530 9 17057259739342884814
21054139 6 17530966908066725538
21315759 148 18200882871982142931
21315759 227 18115013221450235113
21421861 104 15913064104873799412
21521721 280 16988552568489605376
21623969 137 18271239525494539491
23466295 7 14686419027707559142
23559900 14 18411415077240209533
239999 70 18411974784946931240
25222932 49 18262786501295972419
3004659 81 17531799130736196321
44062 13 18114174212748170167
44317340 157 12107780805669178713
5895379 119 15431988056918560916
613672 6 18270384045487899145
6823239 73 18410857659251969226
7918774 8 18271537441848931631
960060 61 17458907024579230805

> <PUBCHEM_SHAPE_MULTIPOLES>
471.09
14.42
3.18
2.31
20.19
1.65
-0.52
8.21
-1.73
1.99
0.81
-2.58
0.21
4.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
959.128

> <PUBCHEM_SHAPE_VOLUME>
270

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
