5884
-OEChem-02282320073D
78 82 0 1 0 0 0 0 0999 V2000
-1.7459 -2.0335 3.0769 P 0 0 0 0 0 0 0 0 0 0 0 0
-4.3672 1.6961 -0.9531 P 0 0 1 0 0 0 0 0 0 0 0 0
-2.4134 3.1459 0.7015 P 0 0 2 0 0 0 0 0 0 0 0 0
-2.1086 -2.6474 -1.8412 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4553 1.4497 1.5785 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5677 -2.8783 1.7049 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9350 -3.4068 0.4794 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0054 2.7480 3.7880 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5063 3.3321 1.5885 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4273 0.1176 -1.3043 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1317 2.5288 1.4722 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1179 1.8387 0.0630 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5806 -0.9155 2.9919 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2007 -3.0537 4.2070 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1287 -1.5020 3.3168 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8231 2.3905 -2.3093 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7739 3.8815 -0.5895 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6519 2.2740 -0.4340 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3230 4.0022 1.5331 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5839 2.0081 -2.6682 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1050 -2.7998 -1.0005 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8334 1.4635 -0.3500 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9233 -2.1596 -2.1203 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1410 -3.6521 1.0245 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5705 -3.4383 0.9345 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7085 -2.4950 -0.9475 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5540 1.3570 -4.5690 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8354 -2.2361 0.4751 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3149 -2.1629 0.1530 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3074 -3.0332 -0.7079 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3101 -1.9989 -1.3635 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3351 3.3508 2.6813 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1199 3.1264 1.4061 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0629 2.5588 2.4156 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7829 1.6815 1.0734 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2760 -0.5417 -1.8027 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0015 3.3585 1.6762 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1681 -3.0928 -0.1945 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6094 -2.2418 -2.1453 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7008 1.6368 -1.1583 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2858 -2.6878 -0.9067 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9954 0.9968 -0.9777 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6869 1.4079 -2.4821 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9160 0.9301 -3.2137 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0979 0.7357 -2.2917 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5223 -2.8779 -0.2980 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3943 -3.7855 1.5107 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4455 1.6239 -3.2230 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4003 -1.2283 0.4774 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8404 -1.3770 0.7011 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4127 -4.1157 -0.5632 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1709 -2.5018 -1.8190 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1777 4.4073 2.9162 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7696 3.8091 0.6223 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6373 2.1281 3.3290 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4510 0.9846 1.5958 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2755 -0.4760 -2.8961 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3593 -0.0504 -1.4589 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3063 4.2258 2.2714 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3651 3.7137 0.7100 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8712 -3.3398 0.2247 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0118 -1.9079 -2.9652 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4485 2.8832 4.5737 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6272 4.2441 1.9035 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8196 1.9749 -0.6333 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8372 0.8606 -0.3081 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7198 -0.0281 -3.7077 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2083 1.6627 -3.9754 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0340 0.3803 -2.7093 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5346 -0.2238 3.6857 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2888 -2.8061 5.1520 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4702 -4.2299 2.4973 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8192 3.3694 -2.3718 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2050 3.3641 -1.1978 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5948 -2.6436 -0.4847 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6767 -2.0963 -1.8758 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2548 1.4753 -5.1711 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3949 1.0430 -5.0394 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 13 1 0 0 0 0
1 14 1 0 0 0 0
1 15 2 0 0 0 0
2 10 1 0 0 0 0
2 12 1 0 0 0 0
2 16 1 0 0 0 0
2 18 2 0 0 0 0
3 11 1 0 0 0 0
3 12 1 0 0 0 0
3 17 1 0 0 0 0
3 19 2 0 0 0 0
4 30 1 0 0 0 0
4 31 1 0 0 0 0
5 34 1 0 0 0 0
5 35 1 0 0 0 0
6 28 1 0 0 0 0
7 29 1 0 0 0 0
7 61 1 0 0 0 0
8 32 1 0 0 0 0
8 63 1 0 0 0 0
9 33 1 0 0 0 0
9 64 1 0 0 0 0
10 36 1 0 0 0 0
11 37 1 0 0 0 0
13 70 1 0 0 0 0
14 71 1 0 0 0 0
16 73 1 0 0 0 0
17 74 1 0 0 0 0
20 48 2 0 0 0 0
21 30 1 0 0 0 0
21 38 1 0 0 0 0
21 39 1 0 0 0 0
22 35 1 0 0 0 0
22 40 1 0 0 0 0
22 42 1 0 0 0 0
23 39 2 0 0 0 0
23 41 1 0 0 0 0
24 38 1 0 0 0 0
24 47 2 0 0 0 0
25 46 2 0 0 0 0
25 47 1 0 0 0 0
26 46 1 0 0 0 0
26 75 1 0 0 0 0
26 76 1 0 0 0 0
27 48 1 0 0 0 0
27 77 1 0 0 0 0
27 78 1 0 0 0 0
28 29 1 0 0 0 0
28 30 1 0 0 0 0
28 49 1 0 0 0 0
29 31 1 0 0 0 0
29 50 1 0 0 0 0
30 51 1 0 0 0 0
31 36 1 0 0 0 0
31 52 1 0 0 0 0
32 33 1 0 0 0 0
32 34 1 0 0 0 0
32 53 1 0 0 0 0
33 35 1 0 0 0 0
33 54 1 0 0 0 0
34 37 1 0 0 0 0
34 55 1 0 0 0 0
35 56 1 0 0 0 0
36 57 1 0 0 0 0
36 58 1 0 0 0 0
37 59 1 0 0 0 0
37 60 1 0 0 0 0
38 41 2 0 0 0 0
39 62 1 0 0 0 0
40 43 2 0 0 0 0
40 65 1 0 0 0 0
41 46 1 0 0 0 0
42 45 2 0 0 0 0
42 66 1 0 0 0 0
43 44 1 0 0 0 0
43 48 1 0 0 0 0
44 45 1 0 0 0 0
44 67 1 0 0 0 0
44 68 1 0 0 0 0
45 69 1 0 0 0 0
47 72 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
5884
> <PUBCHEM_CONFORMER_RMSD>
1.6
> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
254
269
219
19
173
32
272
81
212
297
204
14
76
22
265
1
282
296
70
5
34
287
270
137
74
11
114
203
197
57
117
178
12
236
7
194
290
237
49
195
274
200
60
23
105
263
226
38
163
279
123
85
205
43
248
149
221
247
108
9
84
250
169
292
40
193
293
129
25
283
196
122
176
134
216
53
88
245
103
18
280
79
211
46
168
20
109
259
286
172
8
87
252
184
68
130
92
264
217
26
213
220
215
45
222
2
278
198
100
161
98
128
277
271
240
188
126
140
13
228
77
42
268
202
156
162
157
132
82
192
227
139
175
63
44
27
69
234
119
127
115
242
51
86
104
93
160
54
239
91
59
113
189
276
58
223
190
6
181
257
284
209
294
135
295
179
97
61
191
171
110
124
41
133
180
136
64
78
261
164
241
28
185
186
37
251
273
155
116
121
145
73
89
243
72
199
144
253
153
138
118
262
255
210
154
143
275
55
289
62
231
183
249
266
142
166
258
288
177
165
207
208
214
80
66
4
187
225
229
182
71
96
141
233
102
291
67
285
224
30
65
47
39
235
50
35
167
94
201
281
152
150
112
31
120
75
148
256
106
147
107
174
21
218
10
158
83
267
16
146
99
230
170
232
101
131
125
244
90
246
260
151
56
33
95
48
24
111
15
238
159
29
52
206
36
17
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
64
1 1.51
10 -0.55
11 -0.55
12 -0.54
13 -0.77
14 -0.77
15 -0.7
16 -0.77
17 -0.77
18 -0.7
19 -0.7
2 1.51
20 -0.57
21 0.05
22 -0.57
23 -0.57
24 -0.57
25 -0.62
26 -0.9
27 -0.8
28 0.28
29 0.28
3 1.51
30 0.54
31 0.28
32 0.28
33 0.28
34 0.28
35 0.65
36 0.28
37 0.28
38 0.11
39 0.04
4 -0.56
40 -0.05
41 0.23
42 -0.05
43 -0.12
44 0.28
45 -0.29
46 0.41
47 0.47
48 0.62
5 -0.56
6 -0.55
61 0.4
62 0.15
63 0.4
64 0.4
65 0.15
66 0.15
69 0.15
7 -0.68
70 0.5
71 0.5
72 0.15
73 0.5
74 0.5
75 0.4
76 0.4
77 0.37
78 0.37
8 -0.68
9 -0.68
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
15.4
> <PUBCHEM_PHARMACOPHORE_FEATURES>
28
1 13 acceptor
1 14 acceptor
1 15 acceptor
1 16 acceptor
1 17 acceptor
1 18 acceptor
1 19 acceptor
1 20 acceptor
1 22 cation
1 26 donor
1 27 donor
1 4 acceptor
1 5 acceptor
1 7 acceptor
1 7 donor
1 8 acceptor
1 8 donor
1 9 acceptor
1 9 donor
3 21 23 39 cation
3 24 25 47 cation
3 25 26 46 cation
4 1 13 14 15 anion
5 21 23 38 39 41 rings
5 4 28 29 30 31 rings
5 5 32 33 34 35 rings
6 22 40 42 43 44 45 rings
6 24 25 38 41 46 47 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
48
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8
> <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>
6
> <PUBCHEM_CONFORMER_ID>
000016FC00000003
> <PUBCHEM_MMFF94_ENERGY>
38.6311
> <PUBCHEM_FEATURE_SELFOVERLAP>
142.439
> <PUBCHEM_SHAPE_FINGERPRINT>
10032420 55 17978833208491384530
12156800 1 18189609613285112277
13615921 28 17842538674593586597
17974551 9 18340202999074881149
20764821 26 18201730526121195153
25265897 201 16753533309985897199
35225 105 17617045547101396893
463206 1 18056764221714695088
56638632 33 18192980522540694524
66674814 147 17681571241907804376
> <PUBCHEM_SHAPE_MULTIPOLES>
864.72
8.1
6.71
4.41
2.63
0.52
0.54
-2.09
-1.2
-0.38
3.4
-0.89
-1.2
2.44
> <PUBCHEM_SHAPE_SELFOVERLAP>
1806.236
> <PUBCHEM_SHAPE_VOLUME>
493.1
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$