5367785
-OEChem-09042104273D
41 40 0 0 0 0 0 0 0999 V2000
1.2237 0.8909 0.3600 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1979 1.8908 -0.2756 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3480 1.5629 0.3884 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9620 0.2013 0.0373 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9167 1.7254 -0.0789 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1990 -0.9484 0.6351 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8632 1.9488 0.7308 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7185 1.6559 -1.5716 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6840 -2.0212 0.0054 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5673 2.1514 0.3446 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9526 -3.0815 0.7849 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7537 -2.2778 -1.4730 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5484 0.9002 0.0277 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0942 -0.4900 0.0827 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1767 -1.5985 0.5062 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3965 -0.6223 -0.2300 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1928 -1.8879 -0.2739 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9587 2.3573 -0.0587 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4050 1.7131 1.4746 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0778 0.1166 -1.0457 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9801 0.1718 0.4460 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0819 -0.8897 1.7170 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0526 1.9830 1.8028 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3363 2.4154 -2.0630 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0160 0.6757 -1.9547 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6922 1.8119 -1.9076 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0340 2.8101 1.0876 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6804 2.6366 -0.6294 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9239 -3.1766 0.4219 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9059 -2.8563 1.8556 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4528 -4.0488 0.6705 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2131 -3.2541 -1.6619 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3377 -1.5395 -2.0246 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7449 -2.2855 -1.8993 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7308 -1.3756 1.4818 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3702 -1.7229 -0.2244 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6754 -2.5644 0.6071 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9779 0.2566 -0.5030 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6902 -1.9702 -1.2459 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5994 -2.7930 -0.1368 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9658 -1.8646 0.5004 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 13 1 0 0 0 0
2 13 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 18 1 0 0 0 0
3 19 1 0 0 0 0
4 6 1 0 0 0 0
4 20 1 0 0 0 0
4 21 1 0 0 0 0
5 7 2 0 0 0 0
5 8 1 0 0 0 0
6 9 2 0 0 0 0
6 22 1 0 0 0 0
7 10 1 0 0 0 0
7 23 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
14 16 2 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 17 1 0 0 0 0
16 38 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
5367785
> <PUBCHEM_CONFORMER_RMSD>
1
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
99
17
113
155
112
166
135
139
127
98
47
43
144
86
10
158
16
64
115
38
91
129
106
25
148
69
55
44
111
161
142
171
105
42
68
162
156
45
40
151
101
102
154
3
27
132
67
95
170
126
116
163
36
4
136
138
120
74
20
133
141
85
46
53
48
73
2
89
167
50
123
33
57
107
150
49
88
145
87
83
77
18
146
30
169
56
12
19
76
147
80
54
51
78
35
159
31
58
168
37
66
11
39
84
153
8
140
109
5
26
52
22
59
24
114
125
61
108
143
93
14
149
13
128
152
103
63
97
118
7
92
90
21
110
70
81
32
124
134
96
9
122
157
65
130
117
41
62
121
15
6
94
165
137
60
23
71
28
72
34
131
100
75
82
160
29
104
79
119
164
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.43
10 0.42
11 0.14
12 0.14
13 0.71
14 -0.12
15 0.14
16 -0.29
17 0.14
2 -0.57
22 0.15
23 0.15
3 0.14
38 0.15
4 0.14
5 -0.28
6 -0.29
7 -0.29
8 0.14
9 -0.28
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7
> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 15 hydrophobe
1 17 hydrophobe
1 2 acceptor
1 8 hydrophobe
3 9 11 12 hydrophobe
4 3 4 5 6 hydrophobe
> <PUBCHEM_HEAVY_ATOM_COUNT>
17
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0
> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2
> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0
> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0
> <PUBCHEM_COMPONENT_COUNT>
1
> <PUBCHEM_CACTVS_TAUTO_COUNT>
1
> <PUBCHEM_CONFORMER_ID>
0051E7E900000001
> <PUBCHEM_MMFF94_ENERGY>
20.6574
> <PUBCHEM_FEATURE_SELFOVERLAP>
30.469
> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18412830183033051879
107951 10 17168710709490534817
10803635 8 17969216729444704420
11458722 379 18335985272402381171
12553582 1 18335974324725630227
12555020 224 18339351986276781685
12596599 1 17845394260851629638
12596602 18 13758059771696446374
12633257 1 18200888309067951843
12757275 245 18411141294649775760
14251705 54 17470451098129007411
14251731 5 18339364183514663435
14251740 79 18339366249415084138
14251745 187 18265327498473996425
14251751 93 18187923911556436482
14251757 5 18337129911863836406
14863182 85 16751564084966570441
14916288 52 18267025148828231675
15196674 1 18410857689443054883
15880784 105 16486956398130496782
17834074 16 18409730668370581768
17859628 97 18336549292345815891
19107657 46 18411700946057770616
20291156 8 18411419552553459361
20442098 301 18342453781012926225
20621476 51 17917139628116040719
21354914 83 18265899231830729481
21403212 168 18057053411296747105
21634736 98 18335706052773753928
221490 88 18337398239923892168
23466295 7 18115605853575097371
23559900 14 18412538834264586360
238078 22 18340497698662330832
57210444 14 17755846538315287509
574716 61 17169293574685159518
57583515 115 18343023242147454279
58051976 100 18187085001454340629
8809292 202 18410294704934800802
9709674 26 18337673130240854504
> <PUBCHEM_SHAPE_MULTIPOLES>
338.11
9.06
3.46
1.03
9.05
1.23
0.35
3.84
0.66
-1.72
-0.06
-0.73
0.13
-0.02
> <PUBCHEM_SHAPE_SELFOVERLAP>
645.159
> <PUBCHEM_SHAPE_VOLUME>
208
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$