16747731
-OEChem-10012102393D
68 72 0 1 0 0 0 0 0999 V2000
1.3626 -2.3525 1.1009 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5826 -1.8220 -0.0634 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5425 -0.5822 -0.4689 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1738 -4.1735 -0.8586 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9976 -1.0424 2.0872 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3110 1.7980 0.0386 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5728 0.3953 -0.7123 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8077 -2.1844 -0.6623 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4003 -2.5228 -0.6354 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0367 1.3563 0.1043 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0826 5.0227 0.4250 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.9937 0.2491 0.0747 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1627 -1.8782 -0.1809 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6857 -3.2928 0.1505 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5217 -0.8512 0.7540 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8481 -3.3350 0.1964 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9977 -1.0069 0.7756 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3690 -4.6902 0.6667 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8107 -0.0636 -0.3206 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1524 -0.6200 -0.3609 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0486 1.2391 -0.0828 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9620 -0.9894 -0.4479 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2987 -0.3926 -0.3045 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4032 0.9763 -0.0680 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9660 2.2301 0.0507 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6158 -0.7554 -0.1815 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4476 -1.1811 -0.4048 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6597 1.5667 0.0695 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4985 2.9080 -1.0755 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4084 2.4913 1.3025 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4113 0.2958 -0.4255 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7033 -0.5883 -0.2664 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8094 0.7828 -0.0298 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4741 3.8463 -0.9500 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3838 3.4295 1.4281 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8789 0.2828 -0.2938 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0832 4.1072 0.3018 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4826 -0.6933 0.4819 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6263 1.2481 -0.9488 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8718 -0.7047 0.6060 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0156 1.2369 -0.8247 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6385 0.2605 -0.0471 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9039 -1.6532 -1.2249 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1164 -3.6169 1.1053 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7482 0.1787 0.4765 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2597 -3.1554 -0.8048 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3883 -0.3997 1.6019 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0177 -4.9131 1.6802 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0511 -5.4968 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4637 -4.6843 0.7079 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7736 -3.9130 -1.7057 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6069 -0.3466 2.6429 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9852 -1.7273 0.1238 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7449 2.6347 0.2537 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9231 2.7155 -2.0578 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7651 1.9768 2.1913 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9825 1.2394 -0.7557 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6040 -1.1932 -0.3428 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1142 4.3708 -1.8310 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0413 3.6240 2.4091 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3048 -2.8784 -0.6693 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7186 0.6695 0.0075 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9254 -1.4499 1.0250 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1559 2.0143 -1.5592 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3515 -1.4648 1.2168 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6015 1.9941 -1.3388 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3488 5.0750 1.3590 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3627 0.9861 -0.4420 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 17 1 0 0 0 0
2 13 1 0 0 0 0
2 20 1 0 0 0 0
3 17 1 0 0 0 0
3 19 1 0 0 0 0
4 14 1 0 0 0 0
4 51 1 0 0 0 0
5 15 1 0 0 0 0
5 52 1 0 0 0 0
6 21 1 0 0 0 0
6 24 1 0 0 0 0
7 20 2 0 0 0 0
8 22 2 0 0 0 0
9 27 1 0 0 0 0
9 61 1 0 0 0 0
10 33 1 0 0 0 0
10 62 1 0 0 0 0
11 37 1 0 0 0 0
11 67 1 0 0 0 0
12 42 1 0 0 0 0
12 68 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 43 1 0 0 0 0
14 16 1 0 0 0 0
14 44 1 0 0 0 0
15 17 1 0 0 0 0
15 45 1 0 0 0 0
16 18 1 0 0 0 0
16 46 1 0 0 0 0
17 47 1 0 0 0 0
18 48 1 0 0 0 0
18 49 1 0 0 0 0
18 50 1 0 0 0 0
19 21 2 0 0 0 0
19 22 1 0 0 0 0
20 26 1 0 0 0 0
21 25 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
23 27 2 0 0 0 0
24 28 2 0 0 0 0
25 29 2 0 0 0 0
25 30 1 0 0 0 0
26 31 2 0 0 0 0
26 53 1 0 0 0 0
27 32 1 0 0 0 0
28 33 1 0 0 0 0
28 54 1 0 0 0 0
29 34 1 0 0 0 0
29 55 1 0 0 0 0
30 35 2 0 0 0 0
30 56 1 0 0 0 0
31 36 1 0 0 0 0
31 57 1 0 0 0 0
32 33 2 0 0 0 0
32 58 1 0 0 0 0
34 37 2 0 0 0 0
34 59 1 0 0 0 0
35 37 1 0 0 0 0
35 60 1 0 0 0 0
36 38 2 0 0 0 0
36 39 1 0 0 0 0
38 40 1 0 0 0 0
38 63 1 0 0 0 0
39 41 2 0 0 0 0
39 64 1 0 0 0 0
40 42 2 0 0 0 0
40 65 1 0 0 0 0
41 42 1 0 0 0 0
41 66 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
16747731
> <PUBCHEM_CONFORMER_RMSD>
1
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
90
77
31
39
40
44
115
97
86
41
96
66
54
2
74
75
89
45
80
69
105
94
98
116
91
108
14
23
83
114
92
49
53
67
71
34
55
21
59
3
95
32
46
72
101
38
42
43
106
63
111
29
52
47
36
30
8
87
18
110
78
28
99
65
70
112
64
68
56
25
15
48
13
26
79
61
60
9
10
88
73
117
109
20
11
16
24
57
104
76
35
17
12
118
7
33
4
50
6
103
82
100
81
102
85
84
113
58
27
37
62
22
93
19
5
51
107
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
59
1 -0.56
10 -0.53
11 -0.53
12 -0.53
13 0.28
14 0.28
15 0.28
16 0.28
17 0.56
19 0.09
2 -0.43
20 0.71
21 0.05
22 0.47
23 0.09
24 0.08
25 0.03
26 -0.14
27 0.08
28 -0.15
29 -0.15
3 -0.36
30 -0.15
31 -0.18
32 -0.15
33 0.08
34 -0.15
35 -0.15
36 0.03
37 0.08
38 -0.15
39 -0.15
4 -0.68
40 -0.15
41 -0.15
42 0.08
5 -0.68
51 0.4
52 0.4
53 0.15
54 0.15
55 0.15
56 0.15
57 0.15
58 0.15
59 0.15
6 -0.16
60 0.15
61 0.45
62 0.45
63 0.15
64 0.15
65 0.15
66 0.15
67 0.45
68 0.45
7 -0.57
8 -0.57
9 -0.53
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.2
> <PUBCHEM_PHARMACOPHORE_FEATURES>
18
1 1 acceptor
1 10 donor
1 11 donor
1 12 donor
1 3 acceptor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 donor
6 1 13 14 15 16 17 rings
6 23 24 27 28 32 33 rings
6 25 29 30 34 35 37 rings
6 36 38 39 40 41 42 rings
6 6 19 21 22 23 24 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
42
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0
> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1
> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0
> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0
> <PUBCHEM_COMPONENT_COUNT>
1
> <PUBCHEM_CACTVS_TAUTO_COUNT>
114
> <PUBCHEM_CONFORMER_ID>
00FF8CD300000001
> <PUBCHEM_MMFF94_ENERGY>
133.3579
> <PUBCHEM_FEATURE_SELFOVERLAP>
91.428
> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18334574655071584087
10483366 6 18412261735816910681
11621639 336 18269837511079123849
11828422 8 16554788749440964737
12098696 120 18408600362381032015
12664476 115 18186515506904385333
12788726 201 18408880729694056728
13811026 1 18334860506651422977
14017578 135 18202293498182846001
140371 6 18337121163547658556
14117953 113 18412552020293473220
15150948 74 18410011044031025684
15351339 4 18337386015850888793
15439362 3 18124311876585342256
15890870 6 18408041822789421951
16087824 20 18410293609755544364
16664035 1 18413108394236356417
18335252 114 18412537717962660991
18608769 82 18113898273899882229
19315958 150 18270397333895713016
19611394 137 18115039610135991227
21133410 62 18115854240703423781
21133410 90 17274539948408334672
23559900 14 17619061077260575906
24893992 56 18333731356150760467
249057 3 18343584066682862495
3178227 256 18336273409542988635
335507 130 18341894152272531127
57527306 92 17775846826111144525
6009941 240 17458628960391862554
6081469 158 18131634474334710928
> <PUBCHEM_SHAPE_MULTIPOLES>
793.91
26.46
5.14
1.02
48.65
0.75
-0.24
3.49
3.7
-2.93
-0.53
0.25
0.2
0.89
> <PUBCHEM_SHAPE_SELFOVERLAP>
1749.698
> <PUBCHEM_SHAPE_VOLUME>
421.7
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$