157009953
-OEChem-03242319553D
76 79 0 1 0 0 0 0 0999 V2000
-7.3380 -1.8982 0.6176 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7991 1.2491 -0.2915 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4561 2.0268 -0.7484 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9995 0.2607 0.3797 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2460 -0.6842 0.1417 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7740 2.4185 0.0074 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7414 1.2278 -0.7734 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4882 0.3918 0.9573 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7215 -0.5206 0.7540 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3951 0.1938 -0.4423 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5251 3.2368 0.2011 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9036 3.4782 0.6942 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7216 -1.2836 1.4945 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9994 0.8016 -1.7955 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3477 0.3637 -1.4245 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6382 1.4272 -1.7573 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0155 2.0687 0.8177 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.7385 -0.5407 -0.5405 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8890 -1.8497 -0.8197 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0586 -2.0178 1.3961 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1518 -1.1334 0.8041 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8376 3.3232 1.1203 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8617 1.0639 0.0749 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1536 -0.1591 0.5450 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0039 -1.1662 -0.1998 C 0 0 1 0 0 0 0 0 0 0 0 0
6.3042 -1.4318 0.5898 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2070 -2.4273 -0.5138 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2668 -2.3669 -0.1322 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6679 -3.2464 0.6281 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9892 -2.8057 -1.7847 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2593 2.4211 -1.7574 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2406 0.8988 1.2433 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0943 2.8546 -0.9524 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2933 1.0277 1.8296 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3448 -0.2351 1.2248 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4691 -1.2545 -0.0187 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8856 -1.0840 1.6794 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5532 1.0320 0.2553 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1857 3.0599 1.0578 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9139 4.1175 -0.3228 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2365 4.4918 0.4452 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9297 3.3838 1.7862 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9725 -1.9765 1.8951 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8254 -0.4794 2.2348 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7309 1.5737 -2.0645 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0265 0.0512 -2.5940 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8633 0.9499 -2.1928 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0196 -0.4165 -1.0682 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5314 -0.1621 -1.9341 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4107 2.1217 -2.5622 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7201 1.6502 1.7883 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5201 0.1518 -0.8797 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7078 -1.3271 -1.3045 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3644 -1.5002 -1.7146 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7733 -2.3971 -1.1579 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2417 -2.5852 -0.3291 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9531 -2.9333 0.8011 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3648 -2.3578 2.3932 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3874 -0.3200 1.5010 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0999 3.8636 0.2036 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2989 4.0123 1.7785 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7726 3.0617 1.6296 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2465 1.3656 -0.8970 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5919 -2.2610 1.4833 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7852 -0.4467 1.5270 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3118 -0.7090 -1.1519 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8202 -0.4784 0.7642 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0810 -1.8449 1.5815 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8500 -3.3731 -0.2361 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5093 -1.9865 -1.1296 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2006 -2.4519 0.4330 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4771 -3.5759 1.2865 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9479 -2.6706 1.2172 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1512 -4.1464 0.2767 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3700 -2.2286 -2.6208 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4236 -3.7012 -2.0197 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 64 1 0 0 0 0
2 3 1 0 0 0 0
2 6 1 0 0 0 0
2 8 1 0 0 0 0
2 15 1 0 0 0 0
3 7 1 0 0 0 0
3 11 1 0 0 0 0
3 31 1 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 9 1 0 0 0 0
4 32 1 0 0 0 0
5 10 1 0 0 0 0
5 13 1 0 0 0 0
5 19 1 0 0 0 0
6 12 1 0 0 0 0
6 17 1 0 0 0 0
6 33 1 0 0 0 0
7 16 2 0 0 0 0
8 9 1 0 0 0 0
8 34 1 0 0 0 0
8 35 1 0 0 0 0
9 36 1 0 0 0 0
9 37 1 0 0 0 0
10 14 1 0 0 0 0
10 18 1 0 0 0 0
10 38 1 0 0 0 0
11 12 1 0 0 0 0
11 39 1 0 0 0 0
11 40 1 0 0 0 0
12 41 1 0 0 0 0
12 42 1 0 0 0 0
13 20 1 0 0 0 0
13 43 1 0 0 0 0
13 44 1 0 0 0 0
14 16 1 0 0 0 0
14 45 1 0 0 0 0
14 46 1 0 0 0 0
15 47 1 0 0 0 0
15 48 1 0 0 0 0
15 49 1 0 0 0 0
16 50 1 0 0 0 0
17 22 1 0 0 0 0
17 23 1 0 0 0 0
17 51 1 0 0 0 0
18 21 1 0 0 0 0
18 52 1 0 0 0 0
18 53 1 0 0 0 0
19 54 1 0 0 0 0
19 55 1 0 0 0 0
19 56 1 0 0 0 0
20 21 1 0 0 0 0
20 57 1 0 0 0 0
20 58 1 0 0 0 0
21 59 1 0 0 0 0
22 60 1 0 0 0 0
22 61 1 0 0 0 0
22 62 1 0 0 0 0
23 24 2 0 0 0 0
23 63 1 0 0 0 0
24 25 1 0 0 0 0
24 65 1 0 0 0 0
25 26 1 0 0 0 0
25 27 1 0 0 0 0
25 66 1 0 0 0 0
26 28 1 0 0 0 0
26 67 1 0 0 0 0
26 68 1 0 0 0 0
27 29 1 0 0 0 0
27 30 2 0 0 0 0
28 69 1 0 0 0 0
28 70 1 0 0 0 0
28 71 1 0 0 0 0
29 72 1 0 0 0 0
29 73 1 0 0 0 0
29 74 1 0 0 0 0
30 75 1 0 0 0 0
30 76 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
157009953
> <PUBCHEM_CONFORMER_RMSD>
0.8
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
94
72
170
14
23
191
20
11
104
199
30
205
101
43
119
110
12
113
161
231
144
7
129
9
198
140
37
79
167
54
61
97
42
203
84
28
156
56
121
114
247
192
47
71
215
45
99
141
90
246
75
184
4
143
32
214
220
60
87
81
128
16
204
124
44
88
118
18
80
218
92
158
112
224
207
116
96
226
134
25
100
171
5
82
160
260
208
95
165
219
180
68
245
51
64
155
19
217
115
93
50
150
181
78
237
169
106
76
232
65
40
127
138
174
55
242
36
6
135
178
236
183
13
49
159
63
200
83
24
34
243
175
210
176
107
164
58
157
26
206
102
145
53
234
177
130
22
15
108
86
73
248
196
268
117
209
201
125
153
235
212
46
253
10
168
77
59
31
263
154
151
8
239
149
152
223
162
69
131
137
57
230
142
166
133
258
233
266
120
132
66
89
17
70
211
139
136
228
270
147
187
105
33
202
74
126
254
62
109
52
194
163
179
173
41
267
91
38
2
35
261
29
103
182
39
123
195
67
249
193
122
244
256
146
3
21
221
189
250
148
185
257
216
48
252
188
229
222
190
27
85
227
238
255
264
269
197
172
251
213
262
225
111
240
186
265
241
98
259
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.68
14 0.14
16 -0.29
17 0.14
21 0.28
23 -0.29
24 -0.29
25 0.28
27 -0.28
29 0.14
3 0.14
30 -0.3
4 0.14
50 0.15
63 0.15
64 0.4
65 0.15
7 -0.28
75 0.15
76 0.15
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7
> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 1 donor
1 22 hydrophobe
1 28 hydrophobe
4 24 25 26 27 hydrophobe
5 2 3 6 11 12 rings
6 2 3 4 7 8 9 rings
6 4 5 7 10 14 16 rings
6 5 10 13 18 20 21 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
30
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3
> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1
> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0
> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0
> <PUBCHEM_COMPONENT_COUNT>
1
> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1
> <PUBCHEM_CONFORMER_ID>
095BC82100000001
> <PUBCHEM_MMFF94_ENERGY>
78.5075
> <PUBCHEM_FEATURE_SELFOVERLAP>
45.877
> <PUBCHEM_SHAPE_FINGERPRINT>
11135926 11 18197203962032264908
117089 54 18126011460391863766
11796584 16 18040988497451044580
11828532 37 17968670439575323875
12107183 9 18200605679056782249
12166972 35 17531252742809937678
12236239 1 16414646011235177653
12342043 65 18335136509671454565
12403259 118 12535048863137042256
12422481 6 17273988943011858677
12623949 98 17974870650379747195
12633257 1 16200428087242545601
12760667 363 18411980230469259032
13402501 40 18334858325024717226
13533116 47 18272654592411494425
13540713 4 18335684049335465620
13617811 41 16443344291386022775
13631057 29 18261680256029719218
13673619 4 18187368731415060037
13685833 64 18409449189146357146
13692114 37 16481938051306156305
13782708 43 18260831553190860723
14294032 229 16154535469281168245
14556957 393 13623792939752537607
14790565 3 16899333435540048760
14840074 17 17775282742439410110
14866123 147 17908703925599160065
14910302 57 17968093161910968279
15475509 84 17704080572527075440
15510800 12 18339644430584759118
15927050 60 17910392029078684524
17349148 13 17489587883082352421
17492 89 18123190100569569142
17909252 39 18335422339987421562
19301679 30 18413673504372996889
1979834 28 18270673294529444064
20775530 9 18337100199226522806
21033650 10 16732980860709254013
21130935 74 18268152136036975427
21267235 1 18407479959462687547
21279426 13 18261100856151211341
21623969 137 18342738503465298558
21682296 61 18410014342892767923
21781051 124 16371302133708249899
22182313 1 18115012091721063677
22393880 68 17895181173959778289
2260408 40 16988572255933952710
23559900 14 18334004004648418076
23569914 152 17617619239564501031
23569943 247 18408321060663971131
25269216 80 15864079771530602539
3004659 81 17967532368136384042
3089732 80 18333732420422039019
3178227 256 18270395135689927232
3421961 26 18413107290566151352
345986 75 17632583738156459912
34797466 226 17095806636821550325
437815 12 18409168805666144643
439807 62 18040436555778631234
46194498 28 17894629305254343284
463206 1 18338797926579186902
465052 167 18343585148898355684
5104073 3 18201721755883061801
5309563 4 18341332202323218274
563151 40 17386850492063252793
56633871 153 18341331206012346015
613672 6 18199176292512965134
6201320 77 17244178996834656243
636775 8 18338525132585963062
6823239 73 18260820497517455266
86090 222 18260270771663356570
8863177 126 18334857259429534130
9555976 147 17131287813369411683
> <PUBCHEM_SHAPE_MULTIPOLES>
611.52
15.59
4.06
1.44
1.04
1.37
0.34
-15.26
-1.85
-4.58
-0.56
0.82
-0.17
2.69
> <PUBCHEM_SHAPE_SELFOVERLAP>
1271.891
> <PUBCHEM_SHAPE_VOLUME>
345.5
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$