60193998
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8
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42
2
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11
43
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5
22
23
48
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10
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-0.4787
-3.7735
-2.5943
5.5722
-1.6361
3.1511
-2.0889
0.7666
0.8423
-0.2347
1.7533
-1.9219
2.1421
-2.4483
-2.6842
-2.6197
-0.6443
-3.0263
-2.3197
-2.1095
-1.9869
-3.0036
-2.3348
3.5223
4.0181
-1.9623
-4.3744
-2.2982
-2.5815
-1.6339
4.7246
-4.8195
-1.9457
-3.925
-1.6188
4.5904
5.9726
5.7039
7.0862
6.952
4.2673
0.4454
1.1769
0.0173
-0.1278
1.514
1.5456
-1.0066
2.0483
2.8355
2.5819
-0.0705
-0.2675
-3.9774
-3.14
-3.3582
-2.2899
-1.667
2.7204
3.6936
3.7576
5.0675
3.9369
-2.4308
-2.484
-0.9013
-5.0904
-2.5501
-1.9
-1.3742
-5.8649
-1.9271
-4.2718
-1.3472
-3.2948
3.5945
6.0917
8.0578
7.8231
3.5621
3.9085
4.3469
-1.3749
-1.4575
-2.1693
1.8015
-1.6705
-1.9063
1.4153
-1.9937
-1.3955
-1.2214
-2.2141
-3.0288
-1.9888
0.4541
-0.9408
1.1069
-0.4065
0.4273
2.4897
-0.2991
2.6507
-3.0152
-3.8974
-0.6291
-2.9771
1.1972
0.5044
3.6216
-0.9593
3.8882
-0.0144
-0.1494
4.8658
-0.8837
4.9949
0.6157
-0.0743
1.1859
0.496
1.1259
1.826
-3.0383
-0.3566
-1.3445
-0.1603
-2.0702
-3.2768
-3.4367
-2.3089
-2.6978
-0.9909
-0.6981
0.5733
-2.6688
-4.0253
-3.7225
-4.9535
-3.7667
0.1166
-0.7422
-3.9305
-2.7959
-3.1049
2.0334
0.287
1.1448
1.066
3.5373
-1.5376
3.9982
-0.0894
5.7402
-1.3974
5.9704
-2.2012
0.6576
-0.5621
0.4494
1.5683
2.3906
0.8165
2.3561
-1.071
0.8338
4.2918
1.9327
1.6896
-1.1788
1.6865
0.9184
-0.5139
1.8192
-1.4321
2.1451
1.6004
0.7687
1.0923
-0.4445
-2.1051
-1.6636
-0.2525
-2.4512
1.0919
3.223
0.9638
-1.7941
-1.6783
3.1158
-2.047
-1.094
-3.5976
1.6415
-1.1282
-3.1944
-0.5595
-3.9667
0.7883
0.109
-1.7486
0.726
-1.1319
0.1056
2.5097
0.8431
-0.4129
2.8795
1.5943
-2.4924
-1.2449
2.5915
2.6451
1.1437
1.6088
-2.9911
-1.7881
2.8677
3.6252
0.6214
1.2545
0.1064
-1.7283
-2.8741
-1.2041
-1.4251
-2.764
3.6425
3.409
3.3681
-1.4508
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-4.2174
2.689
-3.4827
-1.2046
-4.8586
1.1835
4.9654
0.5336
-2.7124
-1.6148
0.5811
1.8902
2.7354
3.4645
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
03967CCE00000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
137.6975
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
55.912
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
11434127 23 18334871519338246014
11582403 64 17475248898974218941
11607047 403 15406440917326974641
12156800 1 16374910816347761287
12655364 131 17680117735287200242
13383661 66 17199360922484302620
14415361 192 17096087029672223833
14705955 166 18261682575369711640
14747282 140 16399993055990091184
15131766 46 17275112764354854290
15361156 5 18272656774778048944
15513586 35 18201449103275234712
21792965 68 18334569158442204556
22956985 138 16385106746275422946
27425 322 17763477118846729973
3493558 16 16021625313002575428
3552219 110 16629686296287898071
376196 1 17621050754613602901
404807 14 17275099578310038961
469060 322 17986666167676534863
508706 21 18410860945503564608
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
805.34
12.37
5.12
4.17
27.79
4.84
0.32
2.9
-5.09
-4.27
2.68
-5.06
-2.62
2.42
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1736.063
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
443.7
Conformer
RMSD
7
2012.05.21
1
Diverse Conformer
ID List
6
2012.05.21
1
88
93
9
52
40
96
53
30
94
8
98
80
97
65
74
86
50
17
38
87
58
71
10
59
4
45
79
23
13
6
54
5
11
61
22
20
75
12
25
68
16
15
18
32
57
95
82
56
63
2
90
83
78
24
43
27
72
89
42
85
37
91
3
19
64
47
7
60
70
14
35
21
76
36
77
55
49
46
84
69
92
33
44
39
34
73
62
29
81
26
41
31
67
48
51
66
28
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
50
1 -0.56
10 0.3
11 0.27
12 0.3
14 -0.24
15 0.71
16 -0.05
17 0.42
18 0.05
2 -0.57
20 -0.14
21 -0.15
22 0.28
24 0.41
25 0.27
26 0.26
27 -0.15
28 -0.15
29 -0.15
3 -0.68
30 -0.15
31 -0.14
32 -0.15
33 -0.15
34 -0.15
35 -0.15
36 -0.15
37 -0.15
38 0.08
39 -0.15
4 -0.36
40 -0.15
41 0.28
5 -0.66
6 -0.81
67 0.15
68 0.15
69 0.15
7 0.05
70 0.15
71 0.15
72 0.15
73 0.15
74 0.15
75 0.4
76 0.15
77 0.15
78 0.15
79 0.15
9 0.28
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.05.21
8.2
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
11
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 6 cation
1 7 cation
5 7 14 16 19 21 rings
6 18 20 27 29 32 34 rings
6 19 21 28 30 33 35 rings
6 31 36 37 38 39 40 rings
41
3
3
0
0
0
0
0
1
1