66021
-OEChem-02282319233D
24 23 0 1 0 0 0 0 0999 V2000
-1.8078 0.3303 0.1397 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7814 0.2114 0.8021 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0671 2.8681 -0.7738 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3348 -1.8732 -0.3681 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0444 -1.4614 -0.7693 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4321 0.6740 -0.0410 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4063 -0.1281 0.9479 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2871 2.1720 0.1926 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1158 -0.9840 -0.0574 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4861 -0.5407 -0.0952 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5826 -1.1954 0.1656 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9090 -0.0729 -0.1432 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1477 0.4501 -1.0772 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2957 -1.2131 0.9233 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1162 0.1461 1.9705 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7499 2.5091 0.1029 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6674 2.4569 1.1788 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7143 2.6437 -1.6518 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1560 -0.5940 -0.5443 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8430 -0.9311 1.1935 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8255 -2.2498 0.0047 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3713 -0.1910 0.8400 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9446 0.9716 -0.4631 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4655 -0.6775 -0.8651 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 9 1 0 0 0 0
2 7 1 0 0 0 0
2 10 1 0 0 0 0
3 8 1 0 0 0 0
3 18 1 0 0 0 0
4 9 2 0 0 0 0
5 10 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 13 1 0 0 0 0
7 14 1 0 0 0 0
7 15 1 0 0 0 0
8 16 1 0 0 0 0
8 17 1 0 0 0 0
9 11 1 0 0 0 0
10 12 1 0 0 0 0
11 19 1 0 0 0 0
11 20 1 0 0 0 0
11 21 1 0 0 0 0
12 22 1 0 0 0 0
12 23 1 0 0 0 0
12 24 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
66021
> <PUBCHEM_CONFORMER_RMSD>
0.6
> <PUBCHEM_CONFORMER_DIVERSEORDER>
4
169
85
67
217
199
38
196
131
150
3
87
29
276
89
230
12
186
144
183
66
198
111
170
135
127
160
258
224
138
177
162
22
119
205
228
227
261
103
48
9
190
125
194
34
116
204
274
97
254
167
229
211
118
19
247
82
187
235
17
90
27
37
188
42
173
72
161
197
115
117
145
266
218
207
137
32
146
248
244
182
171
273
174
195
234
240
108
215
53
168
259
214
68
5
36
164
65
157
20
163
184
8
269
25
257
209
143
49
79
52
44
16
133
260
104
96
92
75
193
1
130
191
155
216
47
78
95
54
200
60
41
226
237
154
123
122
39
179
18
132
73
142
24
185
141
181
249
86
107
2
272
159
175
21
180
46
40
128
221
149
129
81
225
262
208
232
245
31
91
63
236
265
93
242
61
80
176
43
84
264
11
102
14
275
6
263
243
268
147
7
126
64
151
58
223
192
140
253
251
233
152
30
241
23
55
26
158
35
120
213
124
148
252
189
77
153
206
178
62
71
203
57
231
239
270
166
222
136
76
101
94
267
105
271
33
156
246
238
98
69
255
256
51
99
109
139
165
13
220
100
50
172
110
15
212
59
113
56
202
70
121
201
10
250
88
219
106
114
134
74
210
28
112
83
45
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.43
10 0.66
11 0.06
12 0.06
18 0.4
2 -0.43
3 -0.68
4 -0.57
5 -0.57
6 0.28
7 0.28
8 0.28
9 0.66
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6
> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
> <PUBCHEM_HEAVY_ATOM_COUNT>
12
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1
> <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>
000101E500000004
> <PUBCHEM_MMFF94_ENERGY>
19.2774
> <PUBCHEM_FEATURE_SELFOVERLAP>
20.298
> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 17400080171865227261
12138202 97 18193548961462528116
12716758 59 18124027923691076024
12897270 3 18411981356188482006
161256 15 18339633550799309696
17990270 104 17905884030624522699
18380122 1 18200576095158152952
20201158 50 18202847664469255766
20645477 70 17760353788918164191
20711985 344 18336815391070509889
207724 885 18340775948160573163
20871998 184 18272370836859728071
20871998 22 18411136982592229451
20871999 31 18334571352394500007
22213442 358 18267021850261277466
228727 97 17894349973339283648
23402539 116 18260823800521436902
23557571 272 18342184341067543468
2748010 2 18265314261701664457
7364860 26 17909549798317989713
81228 2 18335703793325940617
> <PUBCHEM_SHAPE_MULTIPOLES>
217.61
5.2
2.26
0.8
1.77
1.81
0.06
-2.71
-0.26
-1.14
-0.6
0.13
0.05
0.3
> <PUBCHEM_SHAPE_SELFOVERLAP>
414.345
> <PUBCHEM_SHAPE_VOLUME>
133
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$