6420258
-OEChem-09042104273D
24 23 0 0 0 0 0 0 0999 V2000
-2.2832 0.4404 -0.0488 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1309 -1.5563 0.0274 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3745 -0.2027 0.0998 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0580 0.5651 -0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5894 0.7286 0.1700 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1583 -0.3342 -0.0202 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8580 -0.0486 0.3660 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5235 -0.2730 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6649 0.7207 -0.0562 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8809 -0.0399 -0.4960 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4789 -0.8860 -0.7532 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3408 -0.8340 0.9977 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0540 1.1398 -0.9560 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0357 1.2591 0.8204 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4758 1.4222 1.0117 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6386 1.3371 -0.7410 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9460 -0.6420 1.2724 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5833 -0.9379 -0.8878 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5806 -0.8681 0.8992 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6307 0.2081 -0.0347 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6085 1.4045 0.7973 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6111 1.3359 -0.9605 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7747 -0.6198 -0.2933 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8464 0.5395 -1.4118 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 8 1 0 0 0 0
2 6 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 11 1 0 0 0 0
3 12 1 0 0 0 0
4 6 1 0 0 0 0
4 13 1 0 0 0 0
4 14 1 0 0 0 0
5 7 1 0 0 0 0
5 15 1 0 0 0 0
5 16 1 0 0 0 0
7 10 2 0 0 0 0
7 17 1 0 0 0 0
8 9 1 0 0 0 0
8 18 1 0 0 0 0
8 19 1 0 0 0 0
9 20 1 0 0 0 0
9 21 1 0 0 0 0
9 22 1 0 0 0 0
10 23 1 0 0 0 0
10 24 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
6420258
> <PUBCHEM_CONFORMER_RMSD>
0.6
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
232
178
46
23
186
128
206
168
211
249
4
150
9
237
26
12
205
202
119
245
153
177
226
66
118
48
117
6
15
165
131
51
215
224
60
171
214
89
169
143
75
233
68
191
154
19
213
67
159
167
34
176
184
96
142
132
244
209
234
29
235
151
175
183
203
239
108
93
144
25
16
122
112
161
20
250
134
139
173
28
190
17
187
41
220
238
210
59
79
49
160
39
149
195
92
228
5
37
251
111
14
216
121
80
42
62
208
83
38
11
225
253
40
13
246
138
56
52
102
199
30
45
106
147
133
145
125
21
120
180
95
35
236
212
148
70
179
113
107
240
114
3
101
22
157
194
31
91
158
230
188
32
152
58
86
69
181
57
242
207
77
2
97
189
90
198
248
217
185
204
87
229
201
162
129
110
146
98
218
55
99
33
200
123
135
126
192
193
64
247
219
231
100
163
252
109
227
54
182
8
36
197
105
73
81
156
72
115
76
222
53
124
155
166
63
10
43
84
140
241
24
136
85
130
170
127
172
116
7
44
174
196
78
88
65
74
18
27
141
223
104
137
61
50
82
94
164
47
71
243
103
221
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.43
10 -0.3
17 0.15
2 -0.57
23 0.15
24 0.15
4 0.06
5 0.14
6 0.66
7 -0.29
8 0.28
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6
> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 10 hydrophobe
1 2 acceptor
4 3 4 5 7 hydrophobe
> <PUBCHEM_HEAVY_ATOM_COUNT>
10
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0
> <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>
1
> <PUBCHEM_CONFORMER_ID>
0061F72200000001
> <PUBCHEM_MMFF94_ENERGY>
3.5498
> <PUBCHEM_FEATURE_SELFOVERLAP>
15.224
> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 17489869345010572248
12932764 1 17168406264611954088
14123238 8 11025799799185218752
17834076 25 18409167705516291364
18342897 14 18261110759855029329
187816 3 17418094317171689723
20279233 1 17561091319339447462
20645477 70 17203053985259451838
20719005 15 18412544318604740586
20767249 13 11095881557890481229
21119208 17 18407761443419599340
22485316 2 17489583480994049102
23402539 116 17846491526570076205
366044 4 18411698785926837939
42788 4 18410012134767842292
449060 50 14923946742902858194
> <PUBCHEM_SHAPE_MULTIPOLES>
194.06
9.86
0.96
0.64
1.18
0.19
0.01
-1.28
0.72
-0.38
-0.01
0.22
-0.01
0.06
> <PUBCHEM_SHAPE_SELFOVERLAP>
353.651
> <PUBCHEM_SHAPE_VOLUME>
123.8
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$