53481660
-OEChem-10042217223D
52 51 0 1 0 0 0 0 0999 V2000
1.6091 -0.1251 -0.8178 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5932 0.7705 1.0522 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6396 3.5076 -0.3514 O 0 5 0 0 0 0 0 0 0 0 0 0
4.7223 1.7724 1.1301 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7473 -2.0680 0.1090 N 0 3 0 0 0 0 0 0 0 0 0 0
3.8917 -0.8458 -0.7210 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8930 0.2286 -0.2942 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7899 -3.1222 -0.2874 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3533 -2.6849 -0.0682 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9397 -1.7423 1.5965 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2714 1.6363 -0.7583 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2815 -0.2355 -0.5806 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4992 0.2028 0.2370 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9759 0.1798 0.1058 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8349 -0.1760 -0.4095 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7418 -0.2164 -0.6998 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5439 0.2082 -0.0343 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0528 0.2843 0.3949 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3149 2.3694 0.0965 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3552 -0.1824 -0.2570 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5680 0.2387 0.5577 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7446 -1.1321 -1.7697 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9226 -0.4928 -0.5996 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8313 0.2825 0.7926 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6551 -4.0082 0.3400 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7837 -2.6916 -0.1340 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6362 -3.3710 -1.3415 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6195 -2.1257 0.5124 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3851 -3.7048 0.3300 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1123 -2.7161 -1.1345 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0810 -2.6873 2.1316 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0511 -1.2552 2.0038 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8324 -1.1199 1.7048 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3761 2.2717 -0.7720 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6270 1.5995 -1.7959 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3306 0.2136 -1.5798 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2986 -1.3239 -0.7124 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4674 1.2905 0.3769 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4451 -0.2465 1.2364 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9259 -0.2779 1.1019 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9757 1.2662 0.2617 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8717 -1.2656 -0.5325 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8834 0.2577 -1.4161 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7169 -1.3045 -0.8257 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7835 0.2543 -1.6886 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9886 -0.1160 1.4140 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0481 1.3778 0.4758 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3526 -1.2742 -0.3560 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4359 0.2351 -1.2673 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6183 1.3282 0.6512 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5337 -0.1917 1.5636 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4876 -0.1036 0.0729 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 17 1 0 0 0 0
2 17 2 0 0 0 0
3 19 1 0 0 0 0
4 19 2 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
6 7 1 0 0 0 0
6 22 1 0 0 0 0
6 23 1 0 0 0 0
7 11 1 0 0 0 0
7 24 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 19 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 15 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 16 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 18 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 17 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
18 20 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
20 21 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
21 52 1 0 0 0 0
M CHG 2 3 -1 5 1
M END
> <PUBCHEM_COMPOUND_CID>
53481660
> <PUBCHEM_CONFORMER_RMSD>
1.4
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
38
8
110
36
84
90
80
104
60
20
94
31
34
115
69
54
113
100
2
62
81
49
48
29
46
30
51
116
43
63
82
44
70
88
57
13
28
65
17
22
50
77
96
108
75
92
97
93
52
68
7
85
78
91
4
39
102
109
40
74
41
72
71
11
111
83
59
64
105
21
58
89
19
14
95
47
103
3
76
53
5
25
101
23
26
33
117
32
9
15
112
55
99
114
79
107
35
16
37
12
61
6
42
118
45
67
27
10
98
18
106
56
73
66
24
87
86
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.43
10 0.5
11 -0.11
16 0.06
17 0.66
19 0.91
2 -0.57
3 -0.9
4 -0.9
5 -1.01
6 0.5
7 0.28
8 0.5
9 0.5
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13
> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 21 hydrophobe
1 3 acceptor
1 4 acceptor
1 5 cation
3 3 4 19 anion
> <PUBCHEM_HEAVY_ATOM_COUNT>
21
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1
> <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>
033010BC00000001
> <PUBCHEM_MMFF94_ENERGY>
36.6061
> <PUBCHEM_FEATURE_SELFOVERLAP>
30.502
> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 18122344576386187862
10912923 1 17989491822940423691
125118 31 18343023268814498713
12616971 3 18059564776878385991
13073987 5 18413108338686065849
13533116 47 18409450258661824487
13955234 65 18409444787364035138
14251764 18 17775565365158305559
14461889 52 18189054368624170859
15475509 35 16805870798276903402
1577012 14 17917426558560352053
16120349 18 18411415138092236589
17844677 252 18337676317539559493
19427546 62 18263927807592909830
20157964 124 18409730677182023413
20281389 69 18409731747430928333
20645477 70 18335419045821358118
20771845 65 18058729096992363290
21344244 78 18201144457007751024
23081809 10 17917706916750613501
23522609 53 17845396443618520625
23559900 14 17604161375653099710
3004659 81 18202006503492300663
34797466 226 16805331002497260887
4073 2 18262240053266181427
42630746 31 18409444804475137346
4340502 62 18260826033477253978
5104073 3 18334859377376062089
6025842 7 18411703196963492910
8988823 20 18408321077368176398
> <PUBCHEM_SHAPE_MULTIPOLES>
403.71
22.05
2.84
0.99
66.56
0.27
-0.22
0.76
-2.62
-9.26
-0.03
-0.69
-0.08
-0.29
> <PUBCHEM_SHAPE_SELFOVERLAP>
758.329
> <PUBCHEM_SHAPE_VOLUME>
252.1
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$