71521886
-OEChem-12282220283D
79 83 0 1 0 0 0 0 0999 V2000
3.5104 -2.3806 0.0908 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4823 -0.4116 -0.4784 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5332 1.2344 -2.0225 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4123 0.1044 2.4584 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3909 -0.4585 -2.1796 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2422 4.0406 1.6750 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6513 -4.5320 0.4899 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8540 3.3615 -0.0042 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6084 2.3183 -0.1813 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2224 -2.7395 -0.8751 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7951 -1.1567 -0.6076 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8307 -0.0623 -0.1502 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2455 -0.8111 -0.3441 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0301 1.2140 -0.9022 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1885 -1.7037 -0.1339 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1703 -2.6534 0.1514 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6658 -0.5091 0.9512 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1611 -0.7939 -1.3963 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1605 -2.0571 -0.0870 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7126 3.6720 -0.6759 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8034 -3.9463 0.5267 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5265 -3.3535 0.2755 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4737 4.1086 -1.4539 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0017 -0.1899 1.1944 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4542 -4.2953 0.5876 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4970 -0.4748 -1.1531 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9173 -0.1728 0.1422 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2173 4.0903 -0.6182 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9323 -3.7223 0.3335 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1640 5.2277 0.0934 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5638 2.9362 -0.5591 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9371 -3.0663 -0.2893 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3265 5.2110 0.8641 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7261 2.9195 0.2118 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6469 -2.9815 -0.9238 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4011 -2.2683 0.1957 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4240 0.0676 3.4868 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3444 -3.5425 -0.1669 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1075 4.0569 0.9234 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2544 -0.7674 0.1408 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2087 -0.1438 0.8212 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1656 -0.0036 -0.5886 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0740 1.2437 0.7722 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0310 1.3838 -0.6375 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9852 2.0075 0.0429 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6557 -1.3666 -1.6782 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8818 0.1113 0.9325 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9213 -0.5492 1.7384 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8356 -1.0287 -2.4067 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1951 2.1856 0.7371 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8959 -1.2884 -0.3090 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5956 3.7466 -1.3201 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8735 4.3188 0.1935 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5613 -4.6885 0.7622 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6312 5.1194 -1.8508 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3329 3.4627 -2.3304 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1862 -5.3094 0.8747 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9585 0.0757 0.3319 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1583 -4.6073 0.9244 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4373 6.1322 0.0564 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2809 2.0439 -1.1111 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7642 -2.1950 -0.9111 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9294 -0.6910 -3.0036 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6125 6.1036 1.4140 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3309 2.0176 0.2533 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8259 -4.0603 -0.8577 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9957 -2.6414 -1.9051 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4650 -2.5314 0.1420 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0537 -2.6289 1.1727 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6421 0.8167 3.3215 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0145 -0.9401 3.6159 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9242 0.3308 4.4246 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8706 -1.9364 -1.3884 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4931 -0.7261 1.3955 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9835 -0.4784 -1.1241 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2574 1.7235 1.3045 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7473 1.9676 -1.2095 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3532 4.9099 2.0969 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5688 3.7284 -0.5524 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 16 1 0 0 0 0
2 12 1 0 0 0 0
2 15 1 0 0 0 0
3 14 2 0 0 0 0
4 24 1 0 0 0 0
4 37 1 0 0 0 0
5 26 1 0 0 0 0
5 63 1 0 0 0 0
6 39 1 0 0 0 0
6 78 1 0 0 0 0
7 38 2 0 0 0 0
8 45 1 0 0 0 0
8 79 1 0 0 0 0
9 14 1 0 0 0 0
9 20 1 0 0 0 0
9 50 1 0 0 0 0
10 35 1 0 0 0 0
10 38 1 0 0 0 0
10 73 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 46 1 0 0 0 0
12 14 1 0 0 0 0
12 47 1 0 0 0 0
13 17 1 0 0 0 0
13 18 2 0 0 0 0
15 16 2 0 0 0 0
15 19 1 0 0 0 0
16 21 1 0 0 0 0
17 24 2 0 0 0 0
17 48 1 0 0 0 0
18 26 1 0 0 0 0
18 49 1 0 0 0 0
19 22 2 0 0 0 0
19 51 1 0 0 0 0
20 23 1 0 0 0 0
20 52 1 0 0 0 0
20 53 1 0 0 0 0
21 25 2 0 0 0 0
21 54 1 0 0 0 0
22 25 1 0 0 0 0
22 29 1 0 0 0 0
23 28 1 0 0 0 0
23 55 1 0 0 0 0
23 56 1 0 0 0 0
24 27 1 0 0 0 0
25 57 1 0 0 0 0
26 27 2 0 0 0 0
27 58 1 0 0 0 0
28 30 2 0 0 0 0
28 31 1 0 0 0 0
29 32 2 0 0 0 0
29 59 1 0 0 0 0
30 33 1 0 0 0 0
30 60 1 0 0 0 0
31 34 2 0 0 0 0
31 61 1 0 0 0 0
32 38 1 0 0 0 0
32 62 1 0 0 0 0
33 39 2 0 0 0 0
33 64 1 0 0 0 0
34 39 1 0 0 0 0
34 65 1 0 0 0 0
35 36 1 0 0 0 0
35 66 1 0 0 0 0
35 67 1 0 0 0 0
36 40 1 0 0 0 0
36 68 1 0 0 0 0
36 69 1 0 0 0 0
37 70 1 0 0 0 0
37 71 1 0 0 0 0
37 72 1 0 0 0 0
40 41 2 0 0 0 0
40 42 1 0 0 0 0
41 43 1 0 0 0 0
41 74 1 0 0 0 0
42 44 2 0 0 0 0
42 75 1 0 0 0 0
43 45 2 0 0 0 0
43 76 1 0 0 0 0
44 45 1 0 0 0 0
44 77 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
71521886
> <PUBCHEM_CONFORMER_RMSD>
1.4
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
86
43
75
49
136
44
119
141
21
144
47
103
48
101
121
46
146
56
85
115
11
16
125
97
139
90
110
116
3
143
62
38
114
59
138
145
6
27
148
24
71
91
61
39
129
132
13
128
107
95
127
126
26
42
29
100
108
131
2
33
84
40
102
81
10
57
31
124
94
134
83
70
105
82
30
117
130
28
140
76
137
88
35
96
52
5
23
89
113
67
133
60
123
74
9
45
147
18
37
111
51
106
135
87
17
98
34
120
64
20
77
63
41
122
4
58
36
65
66
25
7
93
73
99
92
19
55
78
80
14
112
142
79
69
104
8
15
53
22
109
118
32
12
68
72
50
54
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
66
1 -0.36
10 -0.73
11 0.42
12 0.34
13 -0.14
14 0.57
15 0.08
16 0.08
17 -0.15
18 -0.15
19 -0.15
2 -0.36
20 0.3
21 -0.15
22 0.03
23 0.14
24 0.08
25 -0.15
26 0.08
27 -0.15
28 -0.14
29 -0.18
3 -0.57
30 -0.15
31 -0.15
32 -0.14
33 -0.15
34 -0.15
35 0.3
36 0.14
37 0.28
38 0.62
39 0.08
4 -0.36
40 -0.14
41 -0.15
42 -0.15
43 -0.15
44 -0.15
45 0.08
48 0.15
49 0.15
5 -0.53
50 0.37
51 0.15
54 0.15
57 0.15
58 0.15
59 0.15
6 -0.53
60 0.15
61 0.15
62 0.15
63 0.45
64 0.15
65 0.15
7 -0.57
73 0.37
74 0.15
75 0.15
76 0.15
77 0.15
78 0.45
79 0.45
8 -0.53
9 -0.73
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13.8
> <PUBCHEM_PHARMACOPHORE_FEATURES>
15
1 1 acceptor
1 10 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 donor
1 7 acceptor
1 8 donor
1 9 donor
6 1 2 11 12 15 16 rings
6 13 17 18 24 26 27 rings
6 15 16 19 21 22 25 rings
6 28 30 31 33 34 39 rings
6 40 41 42 43 44 45 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
45
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2
> <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>
48
> <PUBCHEM_CONFORMER_ID>
0443565E00000001
> <PUBCHEM_MMFF94_ENERGY>
125.9725
> <PUBCHEM_FEATURE_SELFOVERLAP>
76.169
> <PUBCHEM_SHAPE_FINGERPRINT>
10462385 3 17767975229073990777
11146851 88 18408047312596260057
11456790 92 18040431131245622626
11973864 220 18335153006936530780
12758862 65 17489872656805527481
13165054 54 17751059354887253698
13347071 3 18342739619971730939
14117953 113 18410576184522996517
14294032 229 18334860463643870796
14394314 77 18339928117722412449
14395042 24 18261383499733806488
15320467 1 18338238151260049325
15351339 4 18194396917578126073
16112460 7 18263644129461487415
19302320 297 18335424595193619171
21223535 225 18341890814154605567
4144715 1 17755587388040621594
50677037 204 18342182107879566411
9961470 85 18269834392442308800
> <PUBCHEM_SHAPE_MULTIPOLES>
869.16
24.2
7.86
1.58
8.16
5.32
-0.85
-5.92
-0.4
8.71
-0.61
-3.86
0.52
-1.46
> <PUBCHEM_SHAPE_SELFOVERLAP>
1885.402
> <PUBCHEM_SHAPE_VOLUME>
471.4
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$