146149759
  -OEChem-06142410133D

 46 49  0     1  0  0  0  0  0999 V2000
    1.1499    1.1410   -2.2294 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3106    0.5126   -0.5373 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4776    2.0121    1.5881 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3598    2.1425    0.7213 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5141    0.4924   -1.3363 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4698    1.0042    0.5366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6842   -0.8559   -2.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7266    0.8127   -0.4872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0590   -1.9737   -1.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4135    1.1023   -0.5236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5290   -0.2269    0.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2484   -1.5869   -0.2257 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9935   -0.3537    0.8649 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0216    0.7521   -0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6410    0.1026    0.8520 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9320    0.8391   -1.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0321    2.1503   -0.1968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0485   -2.5921    0.3329 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0351   -0.8278   -0.1503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9291    1.4498    1.1182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4364   -0.9232    1.3854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1298    2.4656    0.5978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1398   -2.2606    1.1299 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5688   -2.1492    0.2060 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0069   -3.2292    0.4936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4168    1.2589   -2.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7705   -1.1318   -2.5853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4800   -0.7637   -2.7978 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6661    0.4477   -1.3662 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3924    2.1189   -0.9384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2154   -2.2026   -0.4098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2856   -2.8789   -1.6479 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1684   -1.0749    0.9152 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4428   -0.3507    1.8677 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0159   -0.2673    0.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7515    1.4277    0.8191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3759    0.2368    0.4389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4132    2.9528   -0.5904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8257   -3.6395    0.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8589   -0.1062   -0.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5939   -0.8732   -1.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7798    1.7212    1.7400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2943   -0.6889    2.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3618    3.5040    0.8159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7598   -3.0445    1.5550 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3954   -4.1874    0.7488 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2  5  1  0  0  0  0
  2 16  1  0  0  0  0
  2 37  1  0  0  0  0
  3  4  2  0  0  0  0
  3  6  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 26  1  0  0  0  0
  6 10  1  0  0  0  0
  6 13  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 11  1  0  0  0  0
  8 17  2  0  0  0  0
  9 12  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 14  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  2  0  0  0  0
 12 18  2  0  0  0  0
 13 19  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 16  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
 17 22  1  0  0  0  0
 17 38  1  0  0  0  0
 18 23  1  0  0  0  0
 18 39  1  0  0  0  0
 19 24  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 22  2  0  0  0  0
 20 42  1  0  0  0  0
 21 23  2  0  0  0  0
 21 43  1  0  0  0  0
 22 44  1  0  0  0  0
 23 45  1  0  0  0  0
 24 25  3  0  0  0  0
 25 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146149759

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.57
10 0.09
12 -0.14
13 0.09
14 0.06
16 0.57
17 -0.15
18 -0.15
19 0.2
2 -0.73
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 -0.2
25 -0.18
3 -0.21
37 0.37
38 0.15
39 0.15
4 -0.21
42 0.15
43 0.15
44 0.15
45 0.15
46 0.18
5 0.44
6 0.23
8 -0.14
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 donor
1 25 hydrophobe
6 11 12 15 18 21 23 rings
6 5 7 8 9 11 12 rings
6 8 11 15 17 20 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
08B6117F00000002

> <PUBCHEM_MMFF94_ENERGY>
47.7742

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.518

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17845940735321027145
10319926 262 18343029864944716476
10692045 39 17703237208833153350
10838868 229 18265337213743884507
10928967 22 17240748572195731330
11089746 13 11455902360288345964
11370993 144 18343013407041618076
11387372 6 17967822630437595019
11399510 152 18129095796058667842
11405975 8 18201994426777584580
11991303 11 15070561013772020055
12107183 9 18200592480569208800
12422481 6 18342736295794177214
12596602 18 18408886269310766712
13073987 5 18341048605627518824
13782708 43 18114175295096103994
14341114 176 18412263964926237384
14420673 8 18337674088435799462
14849402 71 17975130157042668796
14950920 106 18343863303633536832
15348495 7 18343020004026949960
15537594 2 17240478075002188306
15799311 1 18187945979536461222
16993427 108 17770490152302795015
17780758 139 18408882936452775385
17844677 252 18343585174600035696
17870717 6 11602807022143393185
1813 80 17167859777336997796
18222031 100 16805600391362322628
19377110 9 18043814397233281380
193927 3 17240761830295303020
19784866 240 17241045513312523775
21033648 29 16916803850671097337
21315759 148 18337109076892321096
21792938 703 17024047019631345874
21859007 373 17898005721038586933
22950370 63 18186522090566861212
2303208 19 18040712550714142950
23522609 53 17752516229453801572
23559900 14 18055666991162706525
2748736 6 12895059735570713602
2838139 119 11743299288686906203
3117164 225 18342174453820602380
312425 54 18409446981860124104
3737641 26 17823410484307182626
394071 54 15840719461666935926
474113 269 18337107999468439951
504579 68 11242245213592146634
5104073 3 18344144796001022360
543368 44 11239997841531150795
6898599 12 9295289426491970529
7237137 82 8286198344992028761
8863177 126 18335419050548861618
9981440 41 17560805364775137381
999808 66 18261114028826652410

> <PUBCHEM_SHAPE_MULTIPOLES>
493.68
17.79
3.12
1.52
26.63
1.22
0.48
8.26
-8.3
0.99
-0.72
-0.59
-0.14
0.25

> <PUBCHEM_SHAPE_SELFOVERLAP>
1060.592

> <PUBCHEM_SHAPE_VOLUME>
271

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
