129051179
  -OEChem-06202408573D

 48 50  0     0  0  0  0  0  0999 V2000
   -3.3377   -3.4033   -2.3457 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8781    1.5422   -2.4117 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2872   -2.2300   -0.6268 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2623    1.4892   -0.7225 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4966   -0.2822   -0.0435 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4475    0.7060   -0.0919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2644    0.2911    0.7913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9927    0.9424   -1.5366 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8803    1.2951    0.6823 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1738    1.9260   -1.5968 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5489    1.3381   -1.2442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7936    0.1410    0.4787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3471   -1.6021   -0.5684 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6136    0.8862   -0.3400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3738   -0.5468    1.5447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4523    1.2315   -0.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6423   -2.2439   -1.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8706   -0.4767   -0.1907 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3679    1.8201    0.3704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6128   -0.1437    2.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6914    1.6345    0.4092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2714    0.9471    1.4755 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8819   -0.9056    0.6690 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3794    1.3911    1.2298 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6363    0.0283    1.3794 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1471   -2.3013    0.8210 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3702   -3.4744    0.9487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8248    1.6581    0.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1235   -0.6917    0.5051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5859    0.2089    1.8366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6740   -0.0002   -1.9990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8247    1.3212   -2.1417 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5725    2.2721    1.0736 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7210    0.9552    1.2905 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5208    2.0264   -2.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1424    2.9197   -1.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8676   -1.3927    2.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0208    1.7731   -0.9264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1031   -2.7899   -0.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3410   -1.5083   -1.4381 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2787   -1.2013   -0.7465 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1756    2.8843    0.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0637   -0.6778    2.8742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2056    2.4822   -0.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2361    1.2609    1.8634 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9666    2.1184    1.7828 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4282   -0.2901    2.0532 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5680   -4.5147    1.0620 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 11  2  0  0  0  0
  3 13  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 28  1  0  0  0  0
  7  9  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 10  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  2  0  0  0  0
 15 20  1  0  0  0  0
 15 37  1  0  0  0  0
 16 21  2  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 23  2  0  0  0  0
 18 41  1  0  0  0  0
 19 24  1  0  0  0  0
 19 42  1  0  0  0  0
 20 22  2  0  0  0  0
 20 43  1  0  0  0  0
 21 22  1  0  0  0  0
 21 44  1  0  0  0  0
 22 45  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 25  2  0  0  0  0
 24 46  1  0  0  0  0
 25 47  1  0  0  0  0
 26 27  3  0  0  0  0
 27 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
129051179

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
35
1 -0.29
10 0.3
11 0.54
12 0.12
13 0.57
14 0.09
15 -0.15
16 -0.15
17 0.35
18 -0.15
19 -0.15
2 -0.57
20 -0.15
21 -0.15
22 -0.15
23 0.07
24 -0.15
25 -0.15
26 -0.07
27 -0.18
3 -0.57
37 0.15
38 0.15
4 -0.66
41 0.15
42 0.15
43 0.15
44 0.15
45 0.15
46 0.15
47 0.15
48 0.18
5 -0.48
6 0.3
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 27 hydrophobe
1 3 acceptor
6 12 15 16 20 21 22 rings
6 14 18 19 23 24 25 rings
6 4 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
07B12A2B00000001

> <PUBCHEM_MMFF94_ENERGY>
91.4047

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.447

> <PUBCHEM_SHAPE_FINGERPRINT>
10369192 42 14927068428687736572
10692045 39 18058458603477011687
10906281 52 16271664355022395041
11089746 13 12031795751585784484
11135926 11 17532659138599235940
11405975 8 18201438146465561433
11796584 16 17988928890119528902
12107183 9 18342456989274264921
12422481 6 18335140856235997247
12596602 18 17560234855784621240
12616971 3 18040997387996352620
12623949 98 15939539382977281043
12633257 1 18060705004400625017
13533116 47 18410014308628014528
13551218 46 18260831479522113667
13583140 156 17131545154222797481
13673619 4 14996288046012965501
13782708 43 15357983395096244417
14251758 9 18334296448543815061
14251764 30 14418142841727107865
14528608 73 11743841343656146184
14848178 96 11383825005148255930
14955137 171 18041006132987876801
15250474 111 18269548515197673742
15537594 2 18334864926431519262
15806764 133 15141235598360117551
16067690 210 16630527319308533394
17844677 252 14707205552164517317
1813 80 17022625269080698812
19141452 34 18411415124442157861
1979834 28 18339932523805087014
20511986 3 18201142334966735090
20554085 129 16773514361805475923
20775530 9 18115296762575760418
21033648 29 14908183066244344226
21049683 271 9654990253789664963
21315763 178 18410571825299931042
21424621 283 16701199499331649385
21682296 61 18114468842629641923
21703447 108 17412448509614979387
21859007 373 18118682119785413405
220451 1 18341334469907785952
23559900 14 17416992628001218212
312425 54 18201993335718878074
3680242 22 18412829049483692626
46194498 28 15285369444106599582
463206 1 18260545658539997338
5104073 3 18272930565614460658
56633871 153 18337388240781584854
57816373 69 18200872864803763054
5924683 9 18058442278580464239
6700243 42 14779830378038573570
7226269 152 17489593342218154593

> <PUBCHEM_SHAPE_MULTIPOLES>
535.82
15.89
3.13
1.93
1.52
3.41
0.53
1.71
-8.99
1.1
1.1
-0.92
0.21
-3.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
1129.301

> <PUBCHEM_SHAPE_VOLUME>
299

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
