5353639
-OEChem-03252300573D
90 95 0 1 0 0 0 0 0999 V2000
3.4115 0.5579 1.6810 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0265 -0.9150 0.8761 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3875 0.6327 -0.5481 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3947 -2.9715 -2.7053 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6359 -1.2177 0.8105 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1506 -3.2240 -2.7914 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1181 3.9606 -3.6723 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4761 2.7781 -2.6485 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3500 -1.1887 0.4265 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1921 -1.8244 1.5812 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1569 0.1380 0.3315 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4129 -0.6071 2.5362 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5212 -2.3791 0.9659 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7962 -1.7120 -0.3954 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4640 -1.9498 -0.8742 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5469 -0.2105 -0.2512 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7086 -2.1707 -1.3264 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4896 1.2633 -0.4407 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7318 -0.5984 3.3181 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2777 -0.4466 3.5601 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2898 -2.3961 -1.6311 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0500 -1.3904 0.1964 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0007 -2.0965 -0.9996 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3220 2.5158 -0.4151 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2920 -1.1117 0.7757 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1842 -2.5259 -1.6163 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3771 3.4704 -1.3633 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4748 -1.5382 0.1663 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4256 -2.2471 -1.0324 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3643 -0.3429 2.0607 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2314 4.7044 -1.2955 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6584 -2.6873 -1.6623 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5562 3.3503 -2.6041 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8962 -1.6263 0.2365 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4529 1.1450 1.8433 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8136 -2.3931 -1.0623 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7037 -0.3421 0.0141 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5881 -2.4959 1.2929 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5059 2.1172 2.7738 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0243 0.5602 -1.0089 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4898 1.7709 4.2390 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5939 3.5892 2.4864 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8147 1.8210 -1.2169 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7465 2.9625 -0.5061 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8044 3.0791 0.6624 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5685 4.1927 -0.7672 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6637 -2.6316 2.1014 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4055 -3.4626 0.8184 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3813 -2.2777 1.6298 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7937 -1.9265 -0.7846 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9422 -2.6869 -2.2487 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3103 0.9209 -1.4637 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5259 1.5070 0.0221 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8618 -1.5181 3.8972 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7715 0.2499 4.0123 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5951 -0.4531 2.6602 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0241 -1.3957 4.0412 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3915 -0.0085 3.1059 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5535 0.2638 4.3489 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9111 2.6940 0.4833 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2399 -0.6682 2.6376 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5209 -0.6006 2.7029 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6269 5.6031 -1.4574 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0267 4.6710 -2.0471 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7094 4.8044 -0.3149 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6441 -3.2394 -2.5939 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2486 -3.5048 -3.0054 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4754 1.4728 0.8037 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7421 -2.7184 -1.5252 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7970 0.1979 0.9659 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7238 -0.5806 -0.3170 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0020 -3.3998 1.4985 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5928 -2.8014 0.9807 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6714 -1.9606 2.2461 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5619 3.8802 -4.4764 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9956 0.8040 -0.7248 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9514 0.0678 -1.9857 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3952 2.1527 4.7231 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6219 2.2327 4.7219 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4418 0.6982 4.4429 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7417 4.1156 2.9278 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5170 4.0055 2.9019 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5883 3.7906 1.4102 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5270 1.7817 -2.0398 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3551 3.3982 1.5542 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2921 2.1529 0.9277 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0401 3.8330 0.4469 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9184 5.0480 -0.9772 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2330 4.0583 -1.6269 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1899 4.4293 0.1024 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 12 1 0 0 0 0
2 9 1 0 0 0 0
2 22 1 0 0 0 0
3 16 2 0 0 0 0
4 21 2 0 0 0 0
5 28 1 0 0 0 0
5 34 1 0 0 0 0
6 26 1 0 0 0 0
6 67 1 0 0 0 0
7 33 1 0 0 0 0
7 75 1 0 0 0 0
8 33 2 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 15 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
10 47 1 0 0 0 0
11 16 1 0 0 0 0
11 18 1 0 0 0 0
12 19 1 0 0 0 0
12 20 1 0 0 0 0
13 14 1 0 0 0 0
13 48 1 0 0 0 0
13 49 1 0 0 0 0
14 16 1 0 0 0 0
14 17 1 0 0 0 0
14 50 1 0 0 0 0
15 17 2 0 0 0 0
15 21 1 0 0 0 0
17 51 1 0 0 0 0
18 24 1 0 0 0 0
18 52 1 0 0 0 0
18 53 1 0 0 0 0
19 54 1 0 0 0 0
19 55 1 0 0 0 0
19 56 1 0 0 0 0
20 57 1 0 0 0 0
20 58 1 0 0 0 0
20 59 1 0 0 0 0
21 23 1 0 0 0 0
22 23 2 0 0 0 0
22 25 1 0 0 0 0
23 26 1 0 0 0 0
24 27 2 0 0 0 0
24 60 1 0 0 0 0
25 28 2 0 0 0 0
25 30 1 0 0 0 0
26 29 2 0 0 0 0
27 31 1 0 0 0 0
27 33 1 0 0 0 0
28 29 1 0 0 0 0
29 32 1 0 0 0 0
30 35 1 0 0 0 0
30 61 1 0 0 0 0
30 62 1 0 0 0 0
31 63 1 0 0 0 0
31 64 1 0 0 0 0
31 65 1 0 0 0 0
32 36 2 0 0 0 0
32 66 1 0 0 0 0
34 36 1 0 0 0 0
34 37 1 0 0 0 0
34 38 1 0 0 0 0
35 39 2 0 0 0 0
35 68 1 0 0 0 0
36 69 1 0 0 0 0
37 40 1 0 0 0 0
37 70 1 0 0 0 0
37 71 1 0 0 0 0
38 72 1 0 0 0 0
38 73 1 0 0 0 0
38 74 1 0 0 0 0
39 41 1 0 0 0 0
39 42 1 0 0 0 0
40 43 1 0 0 0 0
40 76 1 0 0 0 0
40 77 1 0 0 0 0
41 78 1 0 0 0 0
41 79 1 0 0 0 0
41 80 1 0 0 0 0
42 81 1 0 0 0 0
42 82 1 0 0 0 0
42 83 1 0 0 0 0
43 44 2 0 0 0 0
43 84 1 0 0 0 0
44 45 1 0 0 0 0
44 46 1 0 0 0 0
45 85 1 0 0 0 0
45 86 1 0 0 0 0
45 87 1 0 0 0 0
46 88 1 0 0 0 0
46 89 1 0 0 0 0
46 90 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
5353639
> <PUBCHEM_CONFORMER_RMSD>
1.2
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
66
79
36
61
80
78
9
60
34
13
51
62
39
50
88
22
31
77
12
91
97
70
53
54
64
103
75
43
82
23
63
67
52
81
68
73
87
20
69
42
40
33
65
90
7
72
95
57
26
76
37
99
89
30
84
6
28
59
17
46
11
94
41
3
47
24
100
56
48
92
86
18
101
58
55
83
29
71
85
32
44
4
35
102
16
74
93
38
15
10
49
14
98
2
25
45
96
8
21
19
27
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
48
1 -0.56
11 0.34
12 0.28
14 0.2
15 -0.12
16 0.45
17 -0.29
18 0.14
2 -0.36
21 0.47
22 0.08
23 0.09
24 -0.29
25 -0.14
26 0.08
27 -0.12
28 0.08
29 0.03
3 -0.57
30 0.28
31 0.14
32 -0.18
33 0.71
34 0.42
35 -0.29
36 -0.29
39 -0.28
4 -0.57
40 0.14
41 0.14
42 0.14
43 -0.29
44 -0.28
45 0.14
46 0.14
5 -0.36
51 0.15
6 -0.53
60 0.15
66 0.15
67 0.45
68 0.15
69 0.15
7 -0.65
75 0.5
8 -0.57
84 0.15
9 0.42
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.2
> <PUBCHEM_PHARMACOPHORE_FEATURES>
17
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 31 hydrophobe
1 4 acceptor
1 5 acceptor
1 6 donor
1 7 acceptor
1 8 acceptor
10 1 9 10 11 12 13 14 15 16 17 rings
3 12 19 20 hydrophobe
3 39 41 42 hydrophobe
3 44 45 46 hydrophobe
3 7 8 33 anion
6 2 9 15 21 22 23 rings
6 22 23 25 26 28 29 rings
6 5 28 29 32 34 36 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
46
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
5
> <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>
19
> <PUBCHEM_CONFORMER_ID>
0051B0A700000001
> <PUBCHEM_MMFF94_ENERGY>
161.8471
> <PUBCHEM_FEATURE_SELFOVERLAP>
86.41
> <PUBCHEM_SHAPE_FINGERPRINT>
10675989 125 17555164754493183163
10985338 8 18340766048435113620
11093857 51 18059868285306675494
12156800 1 15738718888749434360
12422481 6 18339351985939392527
12788726 201 17630350707296895961
13761468 95 15876224130446540484
14675019 173 18336267821933331998
14705955 166 15287017671997327900
15001296 14 17983020238737396094
15082195 135 18343306937516768380
15484559 13 13886093893462669958
16708801 149 18340478972921646173
20715895 44 18198614433480989759
20764821 26 17844551944950816121
21033648 29 18272075072706691091
21133410 90 17917417722959082233
22122407 14 18113905991333938961
23559900 14 17989212537960087454
25223398 141 18060144193272092672
3493558 16 18410296874521286493
4144715 1 18260559909109837211
6086070 43 17749401316689626712
> <PUBCHEM_SHAPE_MULTIPOLES>
899.7
13.46
5.61
3.63
13.23
5.56
-1.94
4.77
1.48
1.45
4.06
-2.48
2.05
-3.07
> <PUBCHEM_SHAPE_SELFOVERLAP>
1974.287
> <PUBCHEM_SHAPE_VOLUME>
486.4
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$