10149128
-OEChem-10012102213D
14 13 0 0 0 0 0 0 0999 V2000
3.2419 -0.4749 0.1985 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.3748 -0.5036 0.9553 S 0 0 0 0 0 0 0 0 0 0 0 0
1.6569 0.3599 1.2030 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.2231 1.1824 -0.2072 S 0 0 0 0 0 0 0 0 0 0 0 0
0.9649 1.8596 -0.0138 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.4479 0.9833 -1.2153 S 0 0 0 0 0 0 0 0 0 0 0 0
2.4257 -1.7688 -0.7665 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2435 -1.6379 -0.1541 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1874 -2.3479 -1.2960 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7534 -1.3352 -1.5101 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8726 -2.4494 -0.1136 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2219 -1.2346 -0.4288 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3976 -2.5902 0.3606 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6520 -1.8272 -1.0538 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 7 1 0 0 0 0
2 4 1 0 0 0 0
2 8 1 0 0 0 0
3 5 1 0 0 0 0
4 6 1 0 0 0 0
5 6 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
8 12 1 0 0 0 0
8 13 1 0 0 0 0
8 14 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
10149128
> <PUBCHEM_CONFORMER_RMSD>
0.8
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
126
27
106
116
101
45
144
90
41
49
137
97
92
37
67
10
5
143
96
46
13
28
82
70
48
11
115
146
125
8
98
132
122
3
73
19
55
17
6
141
111
145
31
114
133
105
139
38
7
61
76
135
30
134
56
25
127
142
130
74
100
44
58
80
68
107
81
91
117
84
66
43
9
34
113
40
36
93
60
129
99
112
136
57
88
123
120
35
85
32
138
86
21
47
95
65
39
52
103
33
79
140
53
62
26
78
110
42
128
131
77
51
89
16
15
124
20
69
24
119
29
22
14
50
121
63
87
102
72
83
71
109
54
104
59
64
75
18
108
118
94
23
4
12
2
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.23
2 -0.23
7 0.23
8 0.23
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5
> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 7 hydrophobe
1 8 hydrophobe
3 1 3 5 hydrophobe
3 2 4 6 hydrophobe
> <PUBCHEM_HEAVY_ATOM_COUNT>
8
> <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>
009ADD0800000001
> <PUBCHEM_MMFF94_ENERGY>
-39.4825
> <PUBCHEM_FEATURE_SELFOVERLAP>
20.313
> <PUBCHEM_SHAPE_FINGERPRINT>
14251705 54 17615131417917677643
14251731 5 18339368448328004726
14390081 3 9727635007620026993
17834069 15 18202007573150036785
17834072 8 17968645091505673071
18342897 137 18335411336402456653
19766037 51 16082802398149475089
20201158 50 18338231553420220818
20711978 1 18261953050102019181
20711978 78 18267574891630565245
20711983 138 18198337351691632496
20711985 344 17531515491370599845
20828058 19 18338513166236629799
230 275 13254530759339715273
449060 23 18259985985139700809
58999712 98 9293364202996301163
59391676 29 18050844726400196935
> <PUBCHEM_SHAPE_MULTIPOLES>
187.73
5.72
2.14
1.25
0.38
0.11
0.05
3.24
0.35
0.21
-0.46
-0.13
-0.03
0.62
> <PUBCHEM_SHAPE_SELFOVERLAP>
261.747
> <PUBCHEM_SHAPE_VOLUME>
148.7
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$