636755
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
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25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
8
8
7
7
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
2
3
3
3
4
4
4
5
5
6
6
6
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12
13
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14
14
16
16
17
18
18
18
19
20
20
21
21
22
23
24
24
24
15
22
24
5
13
18
5
15
17
6
7
9
11
14
8
10
25
12
16
26
10
27
28
29
30
15
31
32
13
33
34
35
36
19
37
17
20
21
19
38
39
40
23
41
22
42
23
43
44
45
46
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
1
2
1
1
1
1
1
1
2
1
2
1
1
1
1
1
1
5
3
4
6
7
1
1
6
5
9
11
14
1
1
7
5
8
10
25
1
1
8
7
12
16
26
1
1
2
5
10
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
0.2614
4.6785
-1.7958
-0.1798
-1.3938
-2.3875
-1.2112
-0.0238
-2.1211
-1.1346
-1.963
-0.4239
-0.8671
-3.8286
-0.4757
1.2218
1.1189
-3.1815
-4.1833
2.4844
2.2948
3.546
3.6417
5.9233
-2.1017
0.1761
-3.0465
-1.7041
-0.1311
-1.4165
-2.1642
-2.4318
-1.247
0.4071
0.0205
-1.3002
-4.5971
-3.2457
-3.503
-5.2365
2.5682
2.2755
4.5798
6.7159
6.0419
6.061
3.0498
1.0154
-0.7246
0.7575
-0.0558
0.9974
-1.0297
-1.9247
1.0261
-0.1168
2.2786
-2.7232
-1.8126
0.6942
2.1138
-1.1119
0.1958
-1.2303
-0.3236
-1.6857
0.8997
0.3176
-0.9711
0.364
-1.6601
-2.6107
0.8718
1.9835
0.291
-0.6442
3.1784
2.3801
-3.4023
-3.3559
-1.3614
-2.4301
1.3254
-2.2026
-1.3889
-0.5206
-2.6943
1.9007
-1.4795
1.0623
-0.5282
0.1481
-0.738
-0.4393
-1.2987
-0.2637
-0.0444
0.4793
1.1143
0.7586
2.0154
2.3356
-0.2551
-0.5052
-1.6736
0.1771
-0.4662
0.4475
-0.0814
-1.2668
-0.6156
0.662
-0.3695
-0.1472
0.3676
-0.1926
1.2494
1.5905
2.584
2.3479
2.4965
3.2527
0.3342
-1.2409
-0.2486
-0.8409
-2.1337
-2.4712
0.6139
-0.7627
-2.3035
-0.7921
1.0588
-0.7859
0.561
-0.4812
-0.8167
0.8724
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
0009B75300000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
92.6096
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
48.698
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10863032 1 18341887459816106659
10871710 139 18409449163313555405
10906281 52 18043835120576954829
10948715 1 18192430771280262529
10967382 1 18334858311944259456
11315181 36 17704077322217201144
11578080 2 17769898416929377401
12011746 2 18334296470018716572
12173636 292 17274256115557433225
12236239 1 18344145878121615059
12403814 3 18340764845728011665
12423570 1 17837761241152763595
12592029 89 18268433442945549643
13140716 1 18118135898460233512
13224815 77 18334859385844241648
13583140 156 15936407875367276744
13994607 96 17822871873590172470
14142880 1 18272379624537369929
14787075 74 17822013159330493315
14790565 3 18410017615173129053
15183329 4 18261123963813495678
15219462 58 17170693068182573842
15309172 13 18339933614557656938
16945 1 18115603555740589579
17349148 13 17895181200235802578
17492 54 18335406994106072679
200 152 18410289224535347554
20775438 99 15971264837372606967
23198884 109 17418385683964614960
23402539 116 18342450469661719670
23419403 2 16117040094742319941
23559900 14 17203601623348371026
2748010 2 18045786684980514684
296302 2 17312822666928050651
34934 24 18334010575388763424
4340502 62 16370725907314317561
90525 40 18271241625549164823
9709674 26 18261398780673109642
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
472.21
7.38
2.5
1.46
9.49
0.27
0.58
1.3
-1
-0.48
-0.59
-1.04
-0.22
-0.93
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1076.092
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
242.8
Conformer
RMSD
7
2009.12.11
0.6
Diverse Conformer
ID List
6
2010.05.05
1
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
25
1 -0.57
11 0.06
13 0.27
14 -0.29
15 0.57
16 -0.14
17 0.12
18 0.41
19 -0.29
2 -0.36
20 -0.15
21 -0.15
22 0.08
23 -0.15
24 0.28
3 -0.81
37 0.15
4 -0.48
40 0.15
41 0.15
42 0.15
43 0.15
5 0.57
6 0.14
8 0.14
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
2.2
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
9
1 1 acceptor
1 2 acceptor
1 3 cation
5 4 5 6 11 15 rings
5 5 6 7 9 10 rings
6 16 17 20 21 22 23 rings
6 3 5 6 14 18 19 rings
6 3 5 7 8 12 13 rings
6 4 5 7 8 16 17 rings
24
4
4
0
0
0
0
0
1
2