6429289
-OEChem-09042105293D
34 33 0 0 0 0 0 0 0999 V2000
-5.1627 0.3294 0.5552 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5891 1.5408 0.8540 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3161 1.6774 0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9860 0.0885 1.1266 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8369 3.1091 -0.2413 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3207 -0.6247 -0.1517 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4650 3.1873 -1.0233 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7183 -1.7093 -0.6639 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5598 -2.4718 -0.0889 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2493 -1.9490 -0.6036 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7426 -1.5161 0.1893 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9969 -1.0077 -0.3194 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9804 -0.5782 0.4806 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2285 -0.0757 -0.1261 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4119 2.0668 0.3536 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4354 2.0456 1.8157 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5097 1.1352 0.5202 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4593 1.1919 -0.9599 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8710 0.0734 1.7733 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1838 -0.4107 1.6787 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7021 3.6197 0.7196 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6143 3.6578 -0.7857 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1531 -0.2079 -0.7168 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7560 4.2314 -1.1749 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3587 2.7160 -2.0054 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2738 2.6818 -0.4862 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0962 -2.0824 -1.6148 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6584 -3.5246 -0.3798 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5929 -2.4621 1.0064 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1161 -1.9440 -1.6840 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6105 -1.5305 1.2683 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1185 -0.9848 -1.3997 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9065 -0.5807 1.5620 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2745 -0.0833 -1.2279 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 2 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 15 1 0 0 0 0
2 16 1 0 0 0 0
3 5 1 0 0 0 0
3 17 1 0 0 0 0
3 18 1 0 0 0 0
4 6 1 0 0 0 0
4 19 1 0 0 0 0
4 20 1 0 0 0 0
5 7 1 0 0 0 0
5 21 1 0 0 0 0
5 22 1 0 0 0 0
6 8 2 0 0 0 0
6 23 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 9 1 0 0 0 0
8 27 1 0 0 0 0
9 10 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 11 2 0 0 0 0
10 30 1 0 0 0 0
11 12 1 0 0 0 0
11 31 1 0 0 0 0
12 13 2 0 0 0 0
12 32 1 0 0 0 0
13 14 1 0 0 0 0
13 33 1 0 0 0 0
14 34 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
6429289
> <PUBCHEM_CONFORMER_RMSD>
0.8
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
165
99
190
47
85
102
160
96
44
201
62
132
155
185
200
168
103
115
21
92
195
20
48
169
43
30
100
77
192
71
12
156
205
161
203
237
75
124
8
226
172
69
79
76
60
39
204
56
177
113
194
131
121
83
122
232
23
86
164
180
123
140
145
31
3
98
153
7
175
17
202
14
45
157
193
222
54
176
55
78
163
72
225
89
133
216
4
80
209
149
137
58
223
50
198
59
35
197
93
120
49
182
166
173
188
151
208
38
22
13
41
70
90
82
109
73
57
234
64
27
186
117
236
179
34
128
32
46
171
159
110
230
116
129
24
150
106
224
199
214
187
174
88
231
142
207
61
63
15
111
210
105
154
36
118
84
5
67
127
134
112
183
162
52
104
217
143
138
139
130
37
147
68
66
11
101
235
25
91
81
87
107
144
125
29
10
221
126
181
16
189
167
42
219
215
184
108
18
114
178
119
2
196
97
146
6
228
152
227
233
53
220
135
141
74
40
148
19
170
206
229
65
9
218
94
158
191
213
26
51
211
95
28
33
212
136
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.57
10 -0.29
11 -0.15
12 -0.15
13 -0.14
14 0.5
23 0.15
27 0.15
30 0.15
31 0.15
32 0.15
33 0.15
34 0.06
4 0.14
6 -0.29
8 -0.29
9 0.28
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8
> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 7 hydrophobe
5 2 3 4 5 6 hydrophobe
> <PUBCHEM_HEAVY_ATOM_COUNT>
14
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0
> <PUBCHEM_BOND_DEF_STEREO_COUNT>
3
> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0
> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0
> <PUBCHEM_COMPONENT_COUNT>
1
> <PUBCHEM_CACTVS_TAUTO_COUNT>
1
> <PUBCHEM_CONFORMER_ID>
00621A6900000001
> <PUBCHEM_MMFF94_ENERGY>
4.0624
> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223
> <PUBCHEM_SHAPE_FINGERPRINT>
10382601 240 18337661014628690818
10688039 33 18041562425420021893
13075007 39 17896623819758351817
13618510 140 18051410970160549796
14026960 21 17831869314568914907
14251745 187 18123736574400260248
17357779 13 18339917095949971428
17859628 37 18339923817626368246
18785283 64 18116449222343856121
20606313 2 18412265029756217366
20621476 13 18337942493705845637
20621476 7 18339649945190488873
21249577 43 18337102359410774813
23419403 2 17270850898556894970
3014063 31 18194397797577475429
3060560 45 17846503591070388390
474 4 18339921623220196843
5283268 108 18335423417881865593
57100710 29 17912346929918147406
58999712 105 18265615579405904420
5939293 188 18338231682327346440
7832392 63 18342173427112721062
> <PUBCHEM_SHAPE_MULTIPOLES>
282.24
7.13
3.67
0.94
9.38
2.81
-0.04
-0.83
-1.63
-1.77
1.1
-0.3
0.2
0.59
> <PUBCHEM_SHAPE_SELFOVERLAP>
524.237
> <PUBCHEM_SHAPE_VOLUME>
175.8
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$