5352729
-OEChem-09042105073D
30 29 0 1 0 0 0 0 0999 V2000
1.8432 -0.0017 1.1166 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.9566 -0.9631 1.2842 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.6098 -1.1822 0.0801 S 0 0 0 0 0 0 0 0 0 0 0 0
0.3482 -0.3913 0.1134 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6242 -1.3938 -1.0218 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9115 0.6821 -0.1738 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2570 1.0970 0.4108 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1160 -2.7751 -0.6002 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1681 1.6706 -0.6645 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2807 0.3977 0.2108 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4068 0.7491 -0.4237 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0144 2.1107 -0.3318 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0026 0.5566 -0.3126 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2855 -1.5290 -1.6193 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3418 -0.9699 -1.7324 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0911 -0.0717 -0.9445 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4147 1.5430 -0.6327 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1168 1.8533 1.1927 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7561 0.2359 0.8719 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2702 -3.3974 -1.4883 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3918 -3.2906 0.0367 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0709 -2.7219 -0.0697 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7194 2.5549 -1.1282 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1282 1.9656 -0.2296 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3633 0.9323 -1.4489 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7759 1.1364 0.8265 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9344 0.0316 -1.0478 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0749 2.5590 -1.3281 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0276 2.0392 0.0753 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4359 2.7827 0.3099 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 6 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
3 10 1 0 0 0 0
4 5 1 0 0 0 0
4 13 1 0 0 0 0
5 8 1 0 0 0 0
5 14 1 0 0 0 0
5 15 1 0 0 0 0
6 7 1 0 0 0 0
6 16 1 0 0 0 0
6 17 1 0 0 0 0
7 9 1 0 0 0 0
7 18 1 0 0 0 0
7 19 1 0 0 0 0
8 20 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 11 2 0 0 0 0
10 26 1 0 0 0 0
11 12 1 0 0 0 0
11 27 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
5352729
> <PUBCHEM_CONFORMER_RMSD>
0.8
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
41
170
37
140
7
22
125
141
184
68
130
188
14
58
83
195
70
162
194
169
86
139
64
49
78
101
157
48
5
145
199
95
131
34
177
154
120
2
104
134
175
182
189
152
71
56
91
123
16
196
45
192
66
13
89
102
127
107
111
201
82
17
113
19
161
74
27
100
47
172
105
183
59
200
156
93
77
112
179
46
88
191
150
148
57
173
149
126
203
106
190
31
15
63
132
128
54
180
99
43
3
171
40
96
90
155
115
114
158
10
44
33
42
151
166
202
73
116
122
163
84
81
51
174
109
53
119
164
94
35
187
67
87
30
25
62
55
181
4
60
110
12
121
198
11
108
176
24
193
167
185
135
65
32
165
153
21
137
98
178
20
186
160
76
124
92
168
6
143
26
159
28
18
136
36
138
97
50
72
75
133
23
117
39
8
142
147
129
103
38
146
61
118
144
9
79
85
69
197
52
80
29
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.46
10 -0.05
11 -0.29
12 0.14
2 -0.23
26 0.15
27 0.15
3 -0.1
4 0.46
6 0.23
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7
> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 12 hydrophobe
1 8 hydrophobe
1 9 hydrophobe
5 1 4 5 6 7 hydrophobe
5 2 3 4 5 10 hydrophobe
> <PUBCHEM_HEAVY_ATOM_COUNT>
12
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1
> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1
> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0
> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0
> <PUBCHEM_COMPONENT_COUNT>
1
> <PUBCHEM_CACTVS_TAUTO_COUNT>
1
> <PUBCHEM_CONFORMER_ID>
0051AD1900000001
> <PUBCHEM_MMFF94_ENERGY>
-0.4917
> <PUBCHEM_FEATURE_SELFOVERLAP>
25.377
> <PUBCHEM_SHAPE_FINGERPRINT>
100836 57 18334860519404800201
10465860 250 8502387610947675514
11046707 91 10663824078857972145
13740256 8 9151173155804878228
14123255 352 18334575754556941845
14123255 52 18269270321865601144
14251710 61 10015572918348250957
14251732 17 18408324393457364932
14252887 29 13334725813444610792
17834072 32 18409167740013595465
18186145 218 17202763829426010914
20374829 77 11024109841555909729
20605781 2 18408603643704683377
20645477 56 18410578405348032227
23402655 69 17989203707891714257
23532345 42 12396289344987412898
23557571 272 18335711580475960739
270888 7 18261108556716628933
76465 3 10015862085257947833
81539 233 18412825763733360798
> <PUBCHEM_SHAPE_MULTIPOLES>
258.5
10.48
2.4
1.1
0.66
0.72
0.19
-10.49
-1.83
0.13
-0.71
-0.29
0.27
0.38
> <PUBCHEM_SHAPE_SELFOVERLAP>
429.058
> <PUBCHEM_SHAPE_VOLUME>
178
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$