135258339
  -OEChem-06142410133D

 51 54  0     1  0  0  0  0  0999 V2000
    1.8419    1.7835    0.7617 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4232    2.1241   -2.1594 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9693    0.7488   -2.0208 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6389    1.3489   -1.1615 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7431    0.2762   -0.6266 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4862   -0.4949   -0.5022 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2021    2.4278   -0.7610 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6545    0.4109   -0.6393 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3967    0.9686   -0.0494 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1449   -0.8946   -0.1089 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1527    0.3112   -0.6406 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8940   -0.7306    1.2150 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8658    0.8867   -0.0768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6061    0.6295   -0.2715 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0585    1.7680   -1.1653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6925   -0.4493   -0.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4031   -2.0178    1.7063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2850    0.7113    0.6819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0968    2.0363    0.2563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5489   -1.6410   -0.3140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1461    0.4449    1.7593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8558    3.0577    0.8473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8565    1.4779    2.3696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7249    2.7810    1.9025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7138   -1.5092   -1.0697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1838   -2.8882    0.1928 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8212   -3.0684    2.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5138   -2.6244   -1.3187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9836   -4.0034   -0.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1486   -3.8716   -0.8118 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4010    0.8438    1.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3490    2.0519   -0.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3063   -1.5893    0.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8097   -1.3718   -0.8422 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1582   -0.7668   -0.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1367    0.4440   -1.7292 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2346   -0.2892    1.9709 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7311   -0.0340    1.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5967    0.9484    0.7779 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8679   -0.4443   -1.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3831    3.3261   -1.2021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2927   -0.5684    2.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7523    4.0878    0.5127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5269    1.2613    3.1961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2903    3.5846    2.3652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0079   -0.5448   -1.4759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2802   -3.0038    0.7858 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1920   -4.0003    2.4677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4202   -2.5220   -1.9081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6998   -4.9744    0.3391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7713   -4.7401   -1.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 15  2  0  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  4  8  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 40  1  0  0  0  0
  6 14  1  0  0  0  0
  6 16  2  0  0  0  0
  7 15  1  0  0  0  0
  7 19  1  0  0  0  0
  7 41  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 12  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 13  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 17  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 14 15  1  0  0  0  0
 14 39  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  1  0  0  0  0
 17 27  3  0  0  0  0
 18 19  1  0  0  0  0
 18 21  2  0  0  0  0
 19 22  2  0  0  0  0
 20 25  2  0  0  0  0
 20 26  1  0  0  0  0
 21 23  1  0  0  0  0
 21 42  1  0  0  0  0
 22 24  1  0  0  0  0
 22 43  1  0  0  0  0
 23 24  2  0  0  0  0
 23 44  1  0  0  0  0
 24 45  1  0  0  0  0
 25 28  1  0  0  0  0
 25 46  1  0  0  0  0
 26 29  2  0  0  0  0
 26 47  1  0  0  0  0
 27 48  1  0  0  0  0
 28 30  2  0  0  0  0
 28 49  1  0  0  0  0
 29 30  1  0  0  0  0
 29 50  1  0  0  0  0
 30 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
135258339

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
135
60
233
45
172
88
153
146
144
251
328
111
270
309
87
322
76
174
38
212
225
101
312
86
42
55
74
262
170
5
299
275
78
193
149
287
15
62
186
100
231
232
156
297
184
73
208
191
264
263
324
217
130
61
36
51
188
160
57
53
115
267
244
99
207
157
46
242
83
293
127
283
21
54
107
126
89
133
254
125
124
123
313
234
241
66
3
307
117
105
113
30
150
330
261
92
1
48
315
228
285
67
216
152
118
281
147
129
120
34
192
215
50
229
68
11
249
227
110
37
252
296
325
75
114
178
298
80
179
32
255
143
248
77
272
47
318
197
49
189
286
161
284
28
300
52
214
79
303
329
182
104
177
41
316
173
247
16
139
277
292
136
56
155
222
219
220
221
305
250
132
44
210
258
190
223
24
213
199
119
239
302
58
35
17
59
326
131
70
69
259
237
121
26
102
103
194
163
64
82
166
81
39
181
257
19
301
280
304
290
93
310
317
266
8
265
40
169
23
145
268
180
327
7
256
140
4
128
206
71
236
204
137
196
246
27
260
142
209
273
195
109
6
176
151
10
245
116
314
243
289
235
141
319
12
90
200
14
253
271
84
288
205
187
183
96
311
203
167
162
198
282
218
95
211
240
154
9
164
165
43
201
65
72
279
269
278
122
94
108
97
202
138
29
13
134
308
295
230
226
185
63
22
224
323
25
20
238
320
171
291
33
112
18
98
91
85
148
106
168
159
158
274
31
294
276
306
175
321

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
42
1 -0.57
10 0.09
11 0.06
12 0.2
13 0.57
14 0.61
15 0.57
16 0.28
17 -0.2
18 0.09
19 0.12
2 -0.57
20 0.09
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 -0.15
27 -0.18
28 -0.15
29 -0.15
3 -0.21
30 -0.15
4 -0.21
40 0.37
41 0.37
42 0.15
43 0.15
44 0.15
45 0.15
46 0.15
47 0.15
48 0.18
49 0.15
5 -0.73
50 0.15
51 0.15
6 -0.7
7 -0.55
8 0.23
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 27 hydrophobe
1 5 donor
1 6 acceptor
1 7 donor
6 18 19 21 22 23 24 rings
6 20 25 26 28 29 30 rings
7 6 7 14 15 16 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
796

> <PUBCHEM_CONFORMER_ID>
080FE0E300000002

> <PUBCHEM_MMFF94_ENERGY>
90.0827

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.682

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 17989488532552500128
11101153 10 18055078919455648173
11387372 6 17604446132042990667
11545043 162 17632861944762855928
11809386 21 18412261757159865075
13009979 54 18194415609181209853
13540713 5 18049748470547886437
13782708 43 18130789005521804342
14068700 675 18199186381438512295
14118638 360 18198904897872425240
14856354 85 18272933795577605356
15131766 46 15941237050975369669
15183329 4 18333452050000925134
15250474 111 18335416864131335810
15326921 28 17980758242598718705
15348495 7 18131066035497592344
1577012 14 18408046204573747292
16993089 31 16370736893582666202
16993427 108 18055060219701129423
21033648 29 16415478229651392000
21130935 74 18342733002166177906
21585481 151 18270677542885758178
21585483 132 17677593321236486786
23081809 10 18333455348466944460
23522609 53 18191052099896134348
23559900 14 18196081369080954061
3504750 166 18263919952351010940
3610482 184 18116459048965201284
3663271 9 18413105074784734224
397830 11 17560796684709594568
4169191 19 12894772771768249698
484985 159 18410005542689226287
497634 4 18337110167497906085
5080951 261 18130207303598575541
5104073 3 18202280338413489928
531348 171 18040707035443430783
6009941 240 17775288214554435384

> <PUBCHEM_SHAPE_MULTIPOLES>
580.74
20.42
4.42
1.91
46.51
3.44
-0.54
12.33
-6.62
-7.5
-0.54
0.82
-0.44
-6.43

> <PUBCHEM_SHAPE_SELFOVERLAP>
1244.69

> <PUBCHEM_SHAPE_VOLUME>
317

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
