8908
-OEChem-09042102333D
26 25 0 0 0 0 0 0 0999 V2000
2.0788 0.5207 0.0057 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5204 -1.2843 -0.0236 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5600 -0.4146 0.0218 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8715 0.3756 0.0047 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3160 0.4724 0.0134 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1165 -0.5119 0.0379 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9613 -0.3568 -0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3896 0.3158 -0.0540 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3080 -0.0795 -0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3851 0.9626 0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5353 -1.0818 -0.8488 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5401 -1.0556 0.9120 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8920 1.0577 0.8637 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8962 1.0015 -0.8961 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3149 1.1307 0.8911 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3298 1.1361 -0.8601 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0886 -1.2216 -0.7969 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1292 -1.0987 0.9635 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9994 -1.0032 0.8827 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9928 -0.9804 -0.9034 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2680 -0.3364 -0.0260 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4614 1.0187 0.7822 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4202 0.8870 -0.9873 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3068 1.5677 0.9096 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3011 1.5903 -0.8878 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3633 0.4735 -0.0063 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 9 1 0 0 0 0
2 9 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
6 8 1 0 0 0 0
6 17 1 0 0 0 0
6 18 1 0 0 0 0
7 19 1 0 0 0 0
7 20 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
9 10 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
8908
> <PUBCHEM_CONFORMER_RMSD>
0.6
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
42
142
202
6
16
20
96
89
178
74
104
99
168
3
201
40
144
143
189
185
29
192
113
181
145
90
204
115
117
167
130
200
25
67
170
2
47
80
69
4
36
187
84
82
184
205
26
71
166
134
155
78
199
88
64
196
51
105
45
19
136
38
27
208
14
63
169
125
92
81
34
180
210
18
171
179
85
195
52
148
188
183
43
5
79
120
50
97
49
116
174
62
163
176
102
182
112
162
76
190
141
160
93
23
37
7
33
21
209
177
122
61
193
39
57
24
207
30
87
121
161
203
138
10
137
172
58
28
95
191
53
111
165
77
156
114
164
98
133
68
128
17
35
127
54
12
194
149
147
154
103
110
159
175
9
11
206
100
118
66
60
157
129
72
135
119
106
70
48
83
158
197
198
32
126
173
107
59
15
31
139
123
41
44
65
140
13
152
94
131
153
109
151
108
22
75
150
55
46
186
8
132
91
146
86
124
56
73
101
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
10 0.06
2 -0.57
7 0.28
9 0.66
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6
> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 8 hydrophobe
4 3 4 5 6 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>
000022CC00000001
> <PUBCHEM_MMFF94_ENERGY>
1.6226
> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223
> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 18411700997512884673
14123238 8 17917711314195848037
14325111 11 18410856551339998826
15242433 33 18342739632455920558
17834072 33 18201154459627685141
17834076 25 18344147007587283076
18342897 14 18201721760388440433
190213 19 17821731636866133217
20279233 1 17748832920939044338
20645477 70 18340206289415877654
20719005 15 18410855455849018755
22485316 2 18410853278548746887
23402539 116 18131062732625322509
23402655 69 18342737412200317669
366044 4 18333449855003598755
42788 4 18410292514870673389
449060 50 18334857255382408796
522135 26 18341895182246400198
> <PUBCHEM_SHAPE_MULTIPOLES>
194.06
11.16
0.95
0.6
4.82
0.08
0
-0.94
-0.11
-0.66
0
0.06
-0.01
0.03
> <PUBCHEM_SHAPE_SELFOVERLAP>
348.502
> <PUBCHEM_SHAPE_VOLUME>
125.7
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$