7981
-OEChem-10261506083D
29 28 0 0 0 0 0 0 0999 V2000
-0.1483 0.1163 -0.5021 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0509 1.8765 0.3829 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9545 -0.7488 -0.2000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1303 0.2315 -1.0488 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4917 -0.3246 -0.2072 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5303 -0.0655 1.0430 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0869 -1.9373 0.2185 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3357 0.6066 0.1291 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7984 0.1489 0.4230 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9800 0.8560 -0.2880 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9586 -0.7597 0.0493 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7844 -1.1185 -0.8142 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7447 -0.2607 -1.9501 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7661 1.0503 -1.4077 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2518 -1.3403 0.1314 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5975 -0.3897 -1.2974 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5472 1.6182 -0.2368 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1812 0.6390 1.2140 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7502 0.2376 1.7488 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2038 -0.7480 1.5730 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1079 0.8226 0.7663 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2963 -1.6487 0.9187 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6210 -2.4094 -0.6528 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7006 -2.6963 0.7162 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0231 1.1699 0.0931 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6973 0.1755 1.5142 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1075 -0.7803 -1.0349 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7803 -1.7841 0.3915 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8839 -0.4029 0.5126 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 10 1 0 0 0 0
2 10 2 0 0 0 0
3 4 1 0 0 0 0
3 6 1 0 0 0 0
3 7 1 0 0 0 0
3 12 1 0 0 0 0
4 10 1 0 0 0 0
4 13 1 0 0 0 0
4 14 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 15 1 0 0 0 0
5 16 1 0 0 0 0
6 19 1 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 17 1 0 0 0 0
8 18 1 0 0 0 0
9 11 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
7981
> <PUBCHEM_CONFORMER_RMSD>
0.6
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
45
11
145
28
37
47
67
21
134
137
16
30
130
140
41
54
110
119
122
51
136
74
132
87
94
57
61
20
34
77
144
86
60
104
69
148
14
113
65
80
92
108
66
72
23
138
117
7
85
88
48
29
100
75
90
46
33
56
141
124
78
10
31
13
89
93
63
109
27
40
128
123
111
22
147
129
118
97
101
71
5
15
146
91
32
53
19
114
106
83
9
76
68
133
2
81
99
121
55
12
112
4
126
18
62
95
82
120
139
58
127
79
107
135
73
131
143
50
44
49
84
70
24
42
6
8
115
116
17
142
43
59
39
25
38
3
105
102
36
96
64
26
52
98
125
103
35
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
10 0.66
2 -0.57
4 0.06
8 0.28
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6
> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 11 hydrophobe
1 2 acceptor
3 3 6 7 hydrophobe
> <PUBCHEM_HEAVY_ATOM_COUNT>
11
> <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>
00001F2D00000001
> <PUBCHEM_MMFF94_ENERGY>
5.6986
> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223
> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 13830134983858877557
11987891 38 18334018306926125139
12251169 10 18131067164619946261
12616999 72 18041294209186799558
12932764 1 18341332266626447765
14123260 362 12468627289100668831
14144814 61 18272375239486049291
14251717 144 18334295357717411723
14252887 29 17988651774181319174
177051 138 18342461413280639543
17834074 16 18114470036905155547
20201158 50 18113341885934192418
20281407 28 18334299738493928069
20645477 70 18113338626286064559
20871998 22 18270686350865701830
21119208 17 11891332041108541843
21501925 9 18343580750546032089
22485316 2 18410854361159931007
2255824 54 18337678640615654845
42 15 18410857655373388851
4990 188 13406794415335843249
581208 293 18334296469876278594
94968 8 18335426742160224238
> <PUBCHEM_SHAPE_MULTIPOLES>
214.64
8.16
1.43
0.88
9.41
0.16
0.01
2.61
1.19
-0.86
0.13
-0.55
-0.05
-0.1
> <PUBCHEM_SHAPE_SELFOVERLAP>
392.036
> <PUBCHEM_SHAPE_VOLUME>
137.3
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$