53481412
-OEChem-03232317373D
74 77 0 1 0 0 0 0 0999 V2000
-3.5475 2.4515 -0.0664 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4742 -1.4710 1.2350 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2406 -2.5871 -0.1455 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5850 0.7355 -0.3757 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6551 1.6157 -0.6683 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9442 0.8051 -0.9586 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2405 -0.2761 0.1159 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5889 1.7992 0.1416 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2525 -0.3373 0.6852 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6943 2.5908 0.5215 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5389 -1.1274 -0.1988 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9915 -1.1557 0.3448 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7454 2.7238 1.0247 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1734 1.7000 -1.2174 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8217 1.2700 0.8636 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1247 0.0721 -1.6548 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6951 -0.2071 -0.6031 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3821 0.8633 -1.6252 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9174 -1.9197 1.0879 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3134 -2.1309 -1.3544 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6797 0.3428 -0.0209 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6803 2.4400 1.3567 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3216 -2.5025 1.0549 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9463 -0.3164 -0.1252 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3320 -1.4203 0.7830 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1042 0.1425 0.5086 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8871 -0.8393 -0.3709 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3046 -1.1397 0.1583 C 0 0 1 0 0 0 0 0 0 0 0 0
7.9723 -2.2383 -0.6827 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1805 0.1166 0.1862 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4459 2.2193 -1.5649 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7586 0.2769 -1.9032 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4305 0.2556 1.0594 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9256 2.4034 -0.7150 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0914 0.1248 1.6670 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0939 -1.0276 0.8152 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0919 3.5651 0.2173 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3248 2.2221 1.3371 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7781 -1.7568 -0.5457 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1665 -1.8596 1.1651 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7882 2.4395 2.0827 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0825 3.7636 0.9493 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9398 2.4155 -2.0147 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5203 0.7064 1.7558 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6376 0.7910 -2.3027 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3101 -0.3499 -2.2530 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7941 -0.7675 -1.4653 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1905 0.3848 -2.5933 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2476 1.5229 -1.7684 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8478 -1.2548 1.9603 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2082 -2.7368 1.2646 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6376 -2.9410 -1.0598 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8858 -1.6511 -2.2405 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2521 -2.6017 -1.6697 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2173 -0.6462 -0.0606 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7448 0.7411 -1.0402 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4756 2.1079 2.0318 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0993 3.1572 1.9445 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1305 2.9881 0.5216 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4227 -3.2792 0.2906 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5467 -2.9513 2.0288 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7364 0.3632 -0.4269 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2877 3.0298 -0.3178 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0728 -0.2288 1.5395 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6395 1.0958 0.5018 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3272 -1.7814 -0.4315 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9506 -0.4451 -1.3932 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2301 -1.5062 1.1907 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1148 -1.9042 -1.7162 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3508 -3.1401 -0.6932 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2410 0.5781 -0.8052 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2000 -0.1160 0.5116 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7916 0.8612 0.8870 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6109 -3.2822 -0.7158 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 63 1 0 0 0 0
2 25 2 0 0 0 0
3 29 1 0 0 0 0
3 74 1 0 0 0 0
4 5 1 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
4 16 1 0 0 0 0
5 6 1 0 0 0 0
5 10 1 0 0 0 0
5 31 1 0 0 0 0
6 7 1 0 0 0 0
6 14 1 0 0 0 0
6 32 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
7 33 1 0 0 0 0
8 13 1 0 0 0 0
8 15 1 0 0 0 0
8 34 1 0 0 0 0
9 12 1 0 0 0 0
9 35 1 0 0 0 0
9 36 1 0 0 0 0
10 13 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
11 17 1 0 0 0 0
11 19 1 0 0 0 0
11 20 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 18 1 0 0 0 0
14 43 1 0 0 0 0
15 21 1 0 0 0 0
15 22 1 0 0 0 0
15 44 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
17 18 1 0 0 0 0
17 24 2 0 0 0 0
18 48 1 0 0 0 0
18 49 1 0 0 0 0
19 23 1 0 0 0 0
19 50 1 0 0 0 0
19 51 1 0 0 0 0
20 52 1 0 0 0 0
20 53 1 0 0 0 0
20 54 1 0 0 0 0
21 26 1 0 0 0 0
21 55 1 0 0 0 0
21 56 1 0 0 0 0
22 57 1 0 0 0 0
22 58 1 0 0 0 0
22 59 1 0 0 0 0
23 25 1 0 0 0 0
23 60 1 0 0 0 0
23 61 1 0 0 0 0
24 25 1 0 0 0 0
24 62 1 0 0 0 0
26 27 1 0 0 0 0
26 64 1 0 0 0 0
26 65 1 0 0 0 0
27 28 1 0 0 0 0
27 66 1 0 0 0 0
27 67 1 0 0 0 0
28 29 1 0 0 0 0
28 30 1 0 0 0 0
28 68 1 0 0 0 0
29 69 1 0 0 0 0
29 70 1 0 0 0 0
30 71 1 0 0 0 0
30 72 1 0 0 0 0
30 73 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
53481412
> <PUBCHEM_CONFORMER_RMSD>
1
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
309
166
133
212
93
280
42
308
44
218
55
85
99
260
181
11
115
20
273
88
41
8
298
144
150
303
143
136
189
132
179
236
301
50
231
235
84
108
131
213
102
296
282
60
216
142
92
100
29
289
192
121
306
257
229
111
259
36
16
17
310
107
186
155
190
106
160
233
208
74
52
81
238
168
199
293
172
145
114
196
7
191
252
125
222
258
187
34
76
109
27
254
197
180
188
22
302
246
79
211
304
69
86
146
178
244
98
123
129
177
201
261
139
117
230
182
49
57
120
63
130
253
171
87
43
247
118
39
174
30
78
72
295
152
5
89
138
239
64
276
249
75
248
59
54
173
162
147
134
67
135
25
58
157
163
185
37
127
305
83
140
38
61
56
271
237
19
32
209
128
219
184
220
97
10
242
262
156
217
62
95
82
300
194
228
90
137
91
71
250
243
4
165
21
281
169
198
241
193
151
112
154
31
288
226
126
161
51
113
170
275
255
110
80
202
195
116
266
94
183
206
48
286
240
265
175
103
278
204
297
73
104
224
251
292
119
223
245
263
215
15
33
3
18
283
105
124
164
234
65
307
28
285
279
77
158
45
274
24
148
299
268
47
26
153
149
141
214
221
207
203
225
270
232
205
96
264
53
35
14
284
291
176
23
227
167
267
13
200
159
287
294
122
256
2
9
272
6
12
210
66
277
40
70
101
68
269
46
290
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.68
11 0.14
14 0.28
17 -0.28
18 0.14
2 -0.57
23 0.06
24 -0.14
25 0.49
29 0.28
3 -0.68
62 0.15
63 0.4
74 0.4
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.8
> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 1 donor
1 2 acceptor
1 22 hydrophobe
1 3 acceptor
1 3 donor
1 30 hydrophobe
5 15 21 26 27 28 hydrophobe
5 4 5 8 10 13 rings
6 11 17 19 23 24 25 rings
6 4 5 6 7 9 12 rings
6 6 7 11 14 17 18 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
30
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
5
> <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>
5
> <PUBCHEM_CONFORMER_ID>
03300FC400000001
> <PUBCHEM_MMFF94_ENERGY>
90.5938
> <PUBCHEM_FEATURE_SELFOVERLAP>
61.091
> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 10879991367761299470
10076449 9 18410017650122996440
10366900 7 11963377575484944989
11273773 46 18337952294820818710
11456790 92 17560253517702879267
11524674 6 17489587887256644247
117089 54 17534355719058508059
12166972 35 17822013137887331668
12236239 1 16081356484493102421
12633257 1 17773321334539785389
12645989 146 18270676601633104375
12760667 363 18272367564332122500
13673619 4 18333449867424302788
13685833 64 18412263948104525178
13690498 29 18260260845977721116
13782708 43 18336822091066595146
14294032 229 17024014975086358773
14341114 176 18339077206890763353
14420673 8 18335986449856520435
14767858 380 13767920230766060468
14856354 85 16950287316926543683
15064986 266 18343026550195587784
15131766 46 16913116294730319345
15183329 4 16660365853695269758
15510800 12 18130234753478830502
17980427 23 12607397814834675160
18335252 98 18410575107367069128
18393751 57 16258670605910269897
18603816 31 17274811502511978951
18608769 82 18260548956637017674
18643901 69 18041001730297959671
20105231 36 17967819362035950683
21033650 10 17095802114242333277
21130935 74 18128535071093711283
21150785 3 15068620500292418210
21267235 1 18334859428329762457
21365058 113 17749111131377256893
21682296 61 18342457057999107095
21792961 116 18336260154635635719
23559900 14 18410565219841235464
23569917 315 18191592055170075043
23569943 247 18343862203906339058
25269216 80 15719392846146067259
2838139 119 9799685987735393010
3004659 81 18186798072544053000
3178227 256 18059858381217292798
335352 9 18334286566530949165
3383291 50 18410007745776165586
4107672 100 17603862252381411805
439807 62 18334298665169049778
465052 167 18272654571622362516
5104073 3 18341040882933897592
54039377 194 18334582351489532574
5470011 282 18040439898128052350
54728670 133 16987724485003382081
57527293 21 17844809376684753725
59755656 215 18187359935222337411
636775 8 18334018298436618670
9896288 288 18199473169195173281
999808 66 18413388726814082438
> <PUBCHEM_SHAPE_MULTIPOLES>
599.78
21.16
2.99
1.3
37.67
0.42
-0.17
-19.09
1.53
0.68
0.55
-1.09
0.06
2.67
> <PUBCHEM_SHAPE_SELFOVERLAP>
1249.179
> <PUBCHEM_SHAPE_VOLUME>
338.5
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$