60193840
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45
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10
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-2.1116
-8.304
1.1811
-1.9209
7.3608
0.1921
-0.6175
2.9728
-2.8323
0.7508
0.3862
1.0419
-0.4127
1.9674
1.7705
0.4904
3.3181
0.9079
3.9325
0.4781
-1.8175
4.1009
0.1012
5.2863
5.4555
6.0385
0.2081
-0.7533
-4.2301
-0.539
-1.5005
-1.3934
-5.1145
-4.722
7.8994
-6.4907
-6.0982
-6.9825
-0.5211
2.0911
1.1906
0.6577
-0.1537
-1.3136
0.3687
1.8987
1.1101
3.1328
0.9427
-0.547
3.6765
5.6783
6.0517
-2.5688
1.1564
0.8753
-0.8479
-0.4546
-2.1663
-4.7444
-4.0862
8.9599
7.4326
7.8505
-7.1796
-6.4824
-7.0644
2.122
5.1927
2.9744
0.5634
-1.9231
1.9923
2.6696
1.2594
0.081
-1.1561
-0.9591
1.0187
0.888
2.1869
2.9514
0.5321
-3.1818
1.6823
4.0973
2.1428
-0.6335
-4.2195
1.7245
-0.6042
0.5595
-4.3332
-5.0668
1.4798
-5.2943
-6.0281
-6.1418
0.4817
2.6949
1.7863
0.6988
2.912
1.914
-1.0502
-1.2409
-1.4866
-0.7012
1.5981
0.4605
3.3652
-3.0973
-3.5691
3.6013
3.8193
4.4284
-1.5599
2.6567
-1.5064
0.3513
5.9118
-3.6883
-4.9876
-5.3846
-6.6877
-0.4697
3.5162
1.6105
2.076
2.5839
-0.078
3.8597
1.4875
0.3641
-0.4769
1.3657
0.8303
-1.3737
-0.2774
0.3887
0.0949
-0.9905
-0.1281
-2.102
-1.3779
-0.4524
-0.0454
-0.0237
-0.2101
-1.2615
0.3047
-1.033
0.4602
-0.3461
-0.5271
0.6604
0.0074
0.4992
0.8591
-1.2325
0.1633
1.5398
-0.5518
0.8342
-0.2458
0.6402
1.3286
-0.1784
0.7076
0.2983
0.4769
-2.2385
0.5416
-3.0962
-2.2734
-1.6344
0.9854
-0.7937
-2.2703
0.7466
-1.9853
-1.2314
-0.7166
1.0477
-0.1059
-0.2716
-1.1309
1.4238
-2.3122
2.6187
-1.1005
-0.6192
0.9471
1.5372
2.2762
0.5794
-0.4968
1.0733
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
03967C3000000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
117.9053
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
71.232
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10074138 170 18268409382881506202
102385 1 17904765835910491396
11135926 11 18339072684696304997
11534866 41 18115605764166170305
11719270 70 18340205198356969325
11991303 11 18261680367139693942
12202916 173 18187083923597021497
12440605 4 17832157386953236504
13540713 5 17898291865040081612
1361 2 18339644438556820137
13692114 37 18411698820513527059
14150023 79 18339082571420687727
14725015 67 18123754154418912222
14910700 183 18411418375938376032
15064986 266 18271240647388397524
15347590 135 18201733851364684977
15475509 84 17762623193037514870
15483637 11 18050287264850224114
15484559 13 18342748368746539887
15629462 23 17912348020888139423
15815584 197 18196678240532955759
16728300 4 17463108173279556458
16993438 75 18264494073641548331
20028762 73 18272932682885248196
21583282 1 17532388632869338084
21703447 108 17907298745759749975
22224240 67 18201716232555033928
22956985 138 17686621243117176858
32027 91 17328301343355269333
4461854 278 18338529594317810313
6700243 42 15972170233874666023
79837 15 18339079418878003055
86090 222 18198639756159995326
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
729.94
15.14
9.6
1.3
4.03
21.92
-0.17
-18.65
6.28
7.14
2.14
-0.33
0.95
0.45
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1613.044
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
395.1
Conformer
RMSD
7
2012.05.21
1
Diverse Conformer
ID List
6
2012.05.21
1
42
49
35
2
22
54
53
37
27
23
12
47
13
17
45
52
26
48
44
43
28
36
8
56
46
32
51
3
16
10
29
38
20
57
4
50
5
33
39
7
19
18
41
9
58
55
30
24
15
34
31
14
6
25
40
11
21
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
51
1 -0.19
10 0.16
11 0.21
12 0.21
13 0.3
14 -0.16
15 -0.33
16 0.48
18 0.41
19 -0.15
2 -0.19
20 0.28
21 0.69
22 -0.15
23 -0.14
24 -0.15
25 -0.15
26 0.08
27 -0.15
28 -0.15
29 0.12
3 -0.68
30 -0.15
31 -0.15
32 0.19
33 -0.15
34 -0.15
35 0.28
36 -0.15
37 -0.15
38 0.19
4 -0.57
48 0.27
5 -0.36
51 0.15
52 0.15
53 0.15
54 0.37
55 0.4
56 0.15
57 0.15
58 0.15
59 0.15
6 -0.69
60 0.15
61 0.15
65 0.15
66 0.15
7 -0.66
8 0.03
9 -0.55
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
14
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
1 6 cation
1 8 cation
1 8 donor
1 9 donor
4 6 10 11 12 rings
5 8 14 15 17 19 rings
6 17 19 22 24 25 26 rings
6 23 27 28 30 31 32 rings
6 29 33 34 36 37 38 rings
6 7 10 13 14 15 16 rings
38
1
1
0
0
0
0
0
1
2