53477683
-OEChem-03232312303D
69 72 0 1 0 0 0 0 0999 V2000
-0.9466 -0.7993 -1.0683 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4784 -2.3957 1.1311 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6998 -1.0640 -2.9443 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5006 -2.6533 0.6939 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8009 -2.2720 -1.1285 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3574 0.9761 0.6021 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1923 1.9310 0.2394 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1931 1.4751 0.7523 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5166 -0.0092 0.4231 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9459 -0.4531 0.9447 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4870 1.5528 -0.2976 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9929 -0.5102 0.3284 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0228 0.5586 0.4176 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3622 -0.9063 0.9310 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3170 2.1322 -1.2789 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2965 2.4316 0.2794 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8017 1.9611 -1.6085 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6760 2.0135 0.7728 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3179 -1.8969 0.4540 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7442 1.1356 2.0878 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7052 0.6633 -0.5113 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2695 0.4272 -1.1008 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9826 -0.4678 2.4980 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5662 -1.9915 -1.0511 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6203 -0.9953 -1.5231 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3858 0.2614 0.8126 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7187 1.3732 -1.4157 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6495 -0.5780 0.6146 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3482 -1.9000 -0.0548 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3971 2.9107 0.6994 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1554 1.5687 1.8444 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5307 -0.1002 -0.6690 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8390 2.4911 0.1595 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7599 -1.1702 0.7468 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9792 0.3288 0.9090 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2956 -0.8592 2.0233 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5552 -1.9492 0.6632 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0350 3.1267 -1.5747 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2748 1.4045 -1.8435 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3091 2.4970 -0.8137 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0834 3.4450 0.6419 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9203 1.2115 -2.3989 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2177 2.9007 -1.9898 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7272 2.1515 1.8593 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4296 2.6900 0.3510 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5206 -2.5969 0.7191 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8535 1.2774 2.7099 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2382 0.2617 2.5156 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3761 2.0129 2.2624 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4014 -0.2484 -1.0378 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0851 1.0980 -1.4016 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4011 0.7622 -1.6798 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3751 -1.2853 2.9012 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6175 0.4607 2.9431 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0032 -0.6123 2.8707 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6322 -1.8359 -1.6046 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9001 -3.0025 -1.3185 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6012 -1.2742 -1.1209 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7689 -1.7498 -1.1694 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6437 1.1554 1.3925 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7175 -0.3488 1.4142 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2641 1.7315 -2.3441 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5235 0.7030 -1.7313 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1675 2.2353 -0.9102 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6270 -3.3080 0.8293 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3767 -0.4272 -3.2307 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4234 -0.0513 0.0497 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0985 -0.8033 1.5900 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3008 -3.5130 0.2659 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 59 1 0 0 0 0
2 19 1 0 0 0 0
2 65 1 0 0 0 0
3 25 1 0 0 0 0
3 66 1 0 0 0 0
4 29 1 0 0 0 0
4 69 1 0 0 0 0
5 29 2 0 0 0 0
6 7 1 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
6 20 1 0 0 0 0
7 8 1 0 0 0 0
7 15 1 0 0 0 0
7 30 1 0 0 0 0
8 9 1 0 0 0 0
8 16 1 0 0 0 0
8 31 1 0 0 0 0
9 10 1 0 0 0 0
9 14 1 0 0 0 0
9 32 1 0 0 0 0
10 13 1 0 0 0 0
10 19 1 0 0 0 0
10 23 1 0 0 0 0
11 17 1 0 0 0 0
11 21 1 0 0 0 0
11 33 1 0 0 0 0
12 14 1 0 0 0 0
12 34 1 0 0 0 0
13 18 1 0 0 0 0
13 22 1 0 0 0 0
13 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 17 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 18 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
19 24 1 0 0 0 0
19 46 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
21 26 1 0 0 0 0
21 27 1 0 0 0 0
21 50 1 0 0 0 0
22 25 1 0 0 0 0
22 51 1 0 0 0 0
22 52 1 0 0 0 0
23 53 1 0 0 0 0
23 54 1 0 0 0 0
23 55 1 0 0 0 0
24 25 1 0 0 0 0
24 56 1 0 0 0 0
24 57 1 0 0 0 0
25 58 1 0 0 0 0
26 28 1 0 0 0 0
26 60 1 0 0 0 0
26 61 1 0 0 0 0
27 62 1 0 0 0 0
27 63 1 0 0 0 0
27 64 1 0 0 0 0
28 29 1 0 0 0 0
28 67 1 0 0 0 0
28 68 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
53477683
> <PUBCHEM_CONFORMER_RMSD>
0.8
> <PUBCHEM_CONFORMER_DIVERSEORDER>
4
10
272
198
35
28
24
257
52
50
143
217
55
119
67
196
211
82
116
73
165
127
218
245
84
132
232
159
47
149
51
120
46
106
13
231
140
64
270
207
157
219
112
215
229
153
121
151
177
265
58
122
125
97
214
212
60
19
176
12
173
40
124
92
138
104
195
178
126
161
86
68
134
228
201
71
246
273
93
77
91
189
188
25
114
170
53
191
237
15
199
109
168
31
175
200
277
80
85
187
130
226
69
223
275
63
11
76
18
185
95
192
241
7
190
32
74
239
258
171
182
181
250
105
66
236
148
209
115
44
278
59
111
96
94
81
144
30
174
202
167
61
129
249
139
283
254
179
42
152
244
247
252
193
146
160
99
145
123
26
227
162
204
235
108
41
271
164
1
133
43
155
240
27
79
54
142
248
34
136
221
243
36
259
83
205
118
5
70
169
56
78
16
137
166
75
156
101
284
225
29
194
197
266
103
158
22
255
8
98
260
280
242
213
17
117
45
224
88
48
131
72
110
3
269
251
184
37
256
38
128
220
87
230
23
267
6
9
233
141
150
62
14
21
274
210
186
281
222
206
102
268
49
90
113
262
154
253
57
2
135
203
147
65
163
33
107
264
234
238
276
263
216
183
100
208
282
279
261
39
20
89
172
180
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.68
12 0.28
19 0.28
2 -0.68
25 0.28
28 0.06
29 0.66
3 -0.68
4 -0.65
5 -0.57
59 0.4
65 0.4
66 0.4
69 0.5
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.2
> <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 27 hydrophobe
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
3 4 5 29 anion
5 6 7 11 15 17 rings
6 10 13 19 22 24 25 rings
6 6 7 8 9 12 14 rings
6 8 9 10 13 16 18 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
29
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6
> <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>
1
> <PUBCHEM_CONFORMER_ID>
0330013300000004
> <PUBCHEM_MMFF94_ENERGY>
102.4908
> <PUBCHEM_FEATURE_SELFOVERLAP>
71.318
> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17676215671077218160
10498660 4 17096101207554433916
11089746 13 13406794419804805548
11578080 2 12757438318306277501
11763715 3 18269016265655159801
11796584 16 18412820275081505257
12403259 226 18189042123535532176
12422481 6 17346607369911327095
12623949 98 18200886183191438335
12969540 114 13118003288459616019
13224815 77 17894632504899353280
13533116 47 17632582664388203096
13544653 18 18410855490847080345
14251740 57 17846219994120999999
14251764 30 18059024877824869478
15664445 248 17970072342891724036
17349148 13 17775853410575343825
17844677 252 18411136918352615697
1813 80 18040994085646517733
20511986 3 13262682611472741953
20645477 70 18272093820449739856
21388113 180 11098726041621993262
22182313 1 18188191178839893605
22393880 68 18187920647544886789
23559900 14 18335410223657722080
239999 70 18341050809003828728
25222932 49 18338222856401804750
2838139 119 11314571139917422031
46194498 28 18201726146093635436
5104073 3 18272645719125274841
6823239 73 18412825768265347874
7495541 125 18409446947547831962
7970288 3 17913783725702803486
960060 61 17676491639720764424
> <PUBCHEM_SHAPE_MULTIPOLES>
567.46
12.21
2.76
1.91
8.78
0.41
-0.34
7.19
-2.8
0.51
-0.27
-1.59
0.15
0.83
> <PUBCHEM_SHAPE_SELFOVERLAP>
1190.98
> <PUBCHEM_SHAPE_VOLUME>
315.3
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$