439376
-OEChem-09032120413D
21 20 0 1 0 0 0 0 0999 V2000
-1.0545 2.3987 1.1107 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7595 2.0059 -1.0105 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6709 0.0501 -1.0634 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1807 -0.7387 1.0066 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3804 -2.5014 0.5154 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6088 -0.6587 -0.7009 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3772 -0.1974 0.7055 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0872 0.1284 0.3876 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3834 0.0842 -0.4177 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3314 1.5864 0.0571 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8116 -0.2653 -0.0591 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2021 -1.8920 -0.5313 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6842 0.3687 1.5947 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4526 -1.2572 0.9832 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6960 -0.1011 1.2716 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3581 1.1493 -0.6731 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1160 -0.4973 -1.3068 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5181 -0.2984 -1.6469 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5192 -2.3050 -1.5031 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2283 3.3411 0.9010 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6002 -0.1582 -0.8281 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 20 1 0 0 0 0
2 10 2 0 0 0 0
3 11 1 0 0 0 0
3 21 1 0 0 0 0
4 11 2 0 0 0 0
5 12 2 0 0 0 0
6 8 1 0 0 0 0
6 12 1 0 0 0 0
6 18 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 13 1 0 0 0 0
7 14 1 0 0 0 0
8 10 1 0 0 0 0
8 15 1 0 0 0 0
9 11 1 0 0 0 0
9 16 1 0 0 0 0
9 17 1 0 0 0 0
12 19 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
439376
> <PUBCHEM_CONFORMER_RMSD>
0.6
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
81
99
93
33
22
84
50
87
47
11
94
91
95
30
54
82
36
44
24
101
78
80
56
63
19
61
98
74
23
49
69
31
83
27
58
62
77
43
57
5
105
88
104
12
89
59
53
92
64
71
29
70
85
42
38
14
10
34
32
39
18
72
48
46
35
13
86
3
76
4
9
73
2
79
68
37
75
45
20
15
40
100
6
90
41
97
26
17
7
51
55
16
65
52
66
25
28
67
60
102
96
21
103
8
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.65
10 0.66
11 0.66
12 0.57
18 0.37
19 0.06
2 -0.57
20 0.5
21 0.5
3 -0.65
4 -0.57
5 -0.57
6 -0.73
8 0.36
9 0.06
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6
> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
3 1 2 10 anion
3 3 4 11 anion
> <PUBCHEM_HEAVY_ATOM_COUNT>
12
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1
> <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>
0006B45000000001
> <PUBCHEM_MMFF94_ENERGY>
13.1557
> <PUBCHEM_FEATURE_SELFOVERLAP>
40.716
> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 17473260972944280253
12716758 59 18128815235925691082
12932764 1 18408610236468634600
18534176 82 18201155460107249292
19021347 4 17981331092661642561
20645477 70 17330820835400797535
20711985 344 18340473522227825947
20871998 184 18202288012992383975
21061003 4 16988566844116826170
21524375 3 17553763954350134745
228727 97 18113620131148068482
23557571 272 18272644671522551536
23598294 1 18411704283210573186
305870 269 17404021427029293048
81228 2 18413108351169515097
> <PUBCHEM_SHAPE_MULTIPOLES>
212.63
4.79
2.35
1.03
4.99
0.34
0
-1.87
-0.64
-2.87
0.25
0.17
0.16
-0.12
> <PUBCHEM_SHAPE_SELFOVERLAP>
408.668
> <PUBCHEM_SHAPE_VOLUME>
127.9
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$