3132761
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9
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11
39
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10
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1.5589
-7.068
-0.0627
1.6661
-0.245
-1.5473
3.4599
2.543
0.327
-0.8816
1.3972
-1.9217
1.2915
2.7541
0.4039
-3.2739
-0.4025
0.1705
0.4146
4.7956
-3.6155
-4.2073
-0.307
-0.6241
-0.1266
-4.8905
-5.4825
-5.824
5.6558
5.2846
-1.7158
-1.2182
-2.0128
0.5453
7.0047
6.6337
7.4935
-7.973
0.7686
-1.1828
-0.7423
3.2122
-1.3077
-0.6987
0.7107
1.351
-2.9174
-3.9645
-1.2166
-0.584
-0.4056
0.4818
-5.1514
-6.158
5.3196
4.6426
-2.3354
-1.4505
-2.864
7.6748
7.015
8.5439
0.5017
-7.6122
-8.1996
-8.9128
-2.4287
2.4169
-7.9653
-7.0752
-1.0037
-0.843
1.5119
1.6849
0.1988
1.1036
0.7875
0.3331
1.2672
0.9634
-2.2155
0.8806
-3.306
1.3619
-4.585
1.8519
2.1409
0.1365
-5.7327
2.5084
0.3076
2.6572
0.6529
1.9131
1.6237
2.42
2.6005
0.3999
1.5464
-6.9722
1.9637
2.7599
2.5318
1.6033
-0.0805
1.1246
2.1251
0.6955
-3.4915
-2.9698
-4.9133
-4.3783
2.7465
-0.8468
-5.9919
-5.4222
3.3408
-0.5938
3.6391
0.0227
1.1837
2.6108
3.4924
-0.4216
1.6174
1.7862
3.2022
2.7964
-8.765
1.4297
0.6691
2.1588
1.3857
0.2576
-1.2592
-0.0825
1.161
0.7863
0.2241
-0.743
1.771
1.9656
0.8859
1.1899
-0.3969
1.2166
1.0142
0.9448
0.3528
-1.284
0.2481
0.1238
1.4355
0.2232
-0.456
-1.2839
-2.1477
1.2046
-0.0078
0.4831
1.1981
-1.0525
-2.1471
-3.0111
-3.0108
-0.5638
1.0962
-1.1545
-0.0801
-0.4873
2.7354
3.0189
1.6076
2.1597
0.9417
-0.6474
1.2537
-0.288
2.0048
-0.1709
0.0966
-1.4696
-0.6192
-2.1595
1.5898
-0.5762
2.132
-1.9087
-2.1457
-3.6824
-3.6816
1.9323
-2.0703
-0.1596
-1.3248
-1.5068
0.0376
-0.5712
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
002FCD5900000002
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
113.1464
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
60.96
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10010297 198 18195514901570657549
10165383 225 18334856125542909169
11115154 58 17039507462651014539
11331351 85 17544196433720018710
11488393 25 17972867073383409322
11607047 141 17907030474272838401
11763715 3 17039249068743071662
12422481 6 17313105233006465264
13757389 114 18191318280129605340
14840074 17 17313386768107469364
15276724 80 16950560034729026628
15297060 5 18341899627769699937
15324884 4 17462320991699854691
15420108 30 18335977644688254139
15439362 3 18265901250766117185
18365409 1 18194683898450215935
19319366 153 18201430333734978811
21365058 27 18410575101985464157
25019877 29 18335428988533284159
255183 313 18187359982451159844
4017518 198 18410304614099891494
4046055 25 17328299655116325078
44280117 145 17906178705175431332
469060 322 7925645431160413204
504843 32 18262242238882490931
5080951 261 17973138889743536256
5171179 24 17757835520421123541
59755656 520 18341607148818062572
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
738.62
14.7
8.49
2.21
6.19
34.04
1.4
-24.23
-1.99
1.47
2.95
-0.69
-1.15
-0.74
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1615.754
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
400.9
Conformer
RMSD
7
2009.12.11
1.2
Diverse Conformer
ID List
6
2012.02.08
2
18
32
39
33
28
22
30
29
7
38
25
41
17
35
31
42
37
19
16
12
10
40
1
20
3
34
11
14
21
23
15
36
24
6
8
26
27
13
4
9
5
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
53
1 -0.57
10 0.06
11 -0.18
12 0.3
13 0.23
14 -0.3
15 0.57
16 0.09
17 0.06
18 0.05
2 -0.36
20 -0.02
21 -0.15
22 -0.15
23 0.06
24 -0.15
25 -0.15
26 -0.15
27 -0.15
28 0.08
29 -0.15
3 -0.65
30 -0.15
31 -0.15
32 -0.15
33 -0.15
34 0.66
35 -0.15
36 -0.15
37 -0.15
38 0.28
4 -0.57
42 0.15
47 0.15
48 0.15
5 -0.3
51 0.15
52 0.15
53 0.15
54 0.15
55 0.15
56 0.15
57 0.15
58 0.15
59 0.15
6 -0.51
60 0.15
61 0.15
62 0.15
63 0.5
7 0.59
8 -0.71
9 0.48
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
10.6
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
12
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 6 acceptor
1 8 acceptor
3 3 4 34 anion
5 5 6 9 10 12 rings
5 7 8 11 13 14 rings
6 16 21 22 26 27 28 rings
6 18 24 25 31 32 33 rings
6 20 29 30 35 36 37 rings
38
1
0
1
0
0
0
0
1
1