454
-OEChem-03112022453D
25 24 0 0 0 0 0 0 0999 V2000
4.0917 -1.0335 -0.0155 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1080 -0.3840 -0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0655 0.5983 0.0052 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4480 0.3545 -0.0288 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4322 -0.0888 0.0633 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6226 -0.6234 -0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6042 0.8862 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9560 0.1070 0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9410 0.1836 -0.0206 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0308 -1.0428 -0.8751 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0554 -1.0203 0.8898 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0294 1.2743 0.8641 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0156 1.2224 -0.8958 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5073 0.9783 -0.9290 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5131 1.0271 0.8353 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5017 -0.6819 0.9840 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5073 -0.8015 -0.7681 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5770 -1.2825 -0.8779 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5581 -1.2602 0.8867 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5427 1.4975 -0.9097 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5905 1.5562 0.8631 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0465 0.7494 0.8863 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7815 -0.6113 0.0215 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0665 0.7308 -0.8882 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8173 0.8541 -0.0458 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 2 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 10 1 0 0 0 0
2 11 1 0 0 0 0
3 5 1 0 0 0 0
3 12 1 0 0 0 0
3 13 1 0 0 0 0
4 6 1 0 0 0 0
4 14 1 0 0 0 0
4 15 1 0 0 0 0
5 7 1 0 0 0 0
5 16 1 0 0 0 0
5 17 1 0 0 0 0
6 8 1 0 0 0 0
6 18 1 0 0 0 0
6 19 1 0 0 0 0
7 9 1 0 0 0 0
7 20 1 0 0 0 0
7 21 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 25 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
454
> <PUBCHEM_CONFORMER_RMSD>
0.6
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
104
10
105
78
118
4
96
24
114
58
2
116
46
17
85
21
117
35
68
111
70
82
19
106
9
108
50
100
45
3
119
25
115
59
81
76
23
63
107
8
101
91
11
33
49
94
110
26
89
7
56
98
65
103
88
112
14
18
32
77
86
99
66
13
109
84
41
73
62
97
64
113
95
54
60
71
102
20
79
90
51
36
12
87
48
34
29
61
38
43
27
39
72
80
44
57
52
31
92
69
47
42
75
40
83
53
93
16
22
30
6
37
28
5
55
67
15
74
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.57
25 0.06
7 0.06
9 0.45
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6
> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 8 hydrophobe
3 2 4 6 hydrophobe
3 3 5 7 hydrophobe
> <PUBCHEM_HEAVY_ATOM_COUNT>
9
> <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>
2
> <PUBCHEM_CONFORMER_ID>
000001C600000001
> <PUBCHEM_MMFF94_ENERGY>
-2.225
> <PUBCHEM_FEATURE_SELFOVERLAP>
20.31
> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 9295291642288958373
11987891 38 18411984667170794119
12932764 1 16009295621509977001
14123238 8 10519984868174236201
14325111 11 18410575106143203136
17834076 25 13623527957069869389
190213 19 18260266369089281545
20645477 70 18409730625980344398
20719005 15 18410575089242895811
20828058 21 15502372326938385575
21119208 17 17894630361647024661
22485316 2 18343298197247622062
23402539 116 17275098419375347725
42 15 18413671305170009598
42788 4 18410292519012698861
> <PUBCHEM_SHAPE_MULTIPOLES>
179.35
9.91
0.9
0.61
2.7
0.03
0
1.08
-0.06
-0.41
0
0.04
-0.01
0.01
> <PUBCHEM_SHAPE_SELFOVERLAP>
315.988
> <PUBCHEM_SHAPE_VOLUME>
117.3
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$