19754424
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
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
8
8
8
8
7
7
6
6
6
6
6
6
6
6
6
6
6
6
6
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
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
3
3
4
5
5
5
6
6
6
7
7
7
8
8
8
9
9
9
10
10
10
11
11
11
12
12
12
13
13
13
14
14
14
15
15
16
16
16
17
17
17
18
18
19
19
20
20
21
22
23
23
24
24
25
25
26
26
27
27
28
28
29
30
30
31
31
32
33
34
34
35
35
36
36
37
37
39
15
23
22
38
77
38
7
8
9
18
20
25
10
40
41
11
42
43
12
44
45
13
46
47
14
48
49
15
50
51
16
52
53
17
54
55
56
57
58
59
60
61
62
63
19
22
21
24
21
27
64
26
30
31
34
35
29
65
32
33
28
66
29
38
67
32
68
33
69
70
71
36
72
37
73
39
74
39
75
76
1
1
2
1
1
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
1
1
1
1
1
1
2
1
1
1
2
1
1
1
2
1
2
1
2
1
2
1
2
1
1
1
1
1
1
2
1
1
1
1
1
2
1
2
1
1
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
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
-3.3824
1.3818
5.691
7.4884
-5.5292
3.4858
-4.9399
-6.8458
-5.6285
-3.4269
-6.697
-5.7621
-2.788
-8.0621
-4.5514
-1.2866
-7.9226
2.7115
3.3214
4.5957
4.5098
1.4817
-2.21
2.7905
3.2594
0.1929
5.5354
5.3158
4.1443
-1.2079
-2.0108
-0.0065
-0.8092
2.473
2.5924
1.9576
2.0768
6.3018
1.7595
-5.1103
-5.3949
-7.4431
-7.4302
-4.7576
-6.4877
-2.985
-3.1776
-6.1385
-6.1288
-6.6771
-5.8326
-2.9824
-3.2376
-8.6315
-8.6383
-4.6694
-4.4954
-0.8009
-0.85
-1.058
-7.3892
-8.9102
-7.3746
5.2286
2.371
6.4049
3.9906
-1.3563
-2.752
0.7503
-0.669
2.6169
2.8412
1.7092
1.9239
1.3579
6.3199
1.8754
0.2441
-4.9008
-3.4946
-0.8417
-0.6988
-2.0602
-1.1306
0.1946
-1.9017
-1.7533
1.5676
-3.1723
-2.0437
1.8971
-3.0102
-2.6963
0.4315
1.4602
-0.3829
0.9481
0.4804
1.5393
2.7924
-1.9716
0.8499
-1.4235
-2.654
-2.9513
0.8999
1.8339
0.5552
1.4893
3.347
3.5318
4.6411
4.8259
-3.6979
5.3805
-2.9244
-2.3133
-0.2212
-1.7857
0.2209
0.015
-1.6736
-1.0772
-1.0699
-2.6887
1.6667
2.3096
-4.016
-3.4187
-1.1125
-2.7067
2.9058
1.1833
-2.7898
-3.9315
-2.1976
-3.6494
-2.892
-2.0472
1.4871
-2.1373
-1.1945
-3.9426
0.6689
2.3582
0.0455
1.7412
2.7845
3.1234
5.0725
5.4023
6.3879
-5.6286
-1.0528
2.6723
-0.2779
-0.4279
-0.7279
0.5787
-1.286
-0.1563
-1.7485
-1.4266
1.2308
-1.0976
-1.9884
1.8554
-0.2349
-2.1646
3.2216
0.7127
0.0278
-0.1983
-0.5472
1.4528
-0.449
-0.0482
1.1022
0.7892
-0.4613
0.0451
0.8545
-1.1786
0.8999
-0.5597
1.5189
-1.2881
1.1178
-1.362
1.0438
-0.2455
-0.1961
-0.6349
-2.2531
-0.0317
-0.8165
-2.4111
-2.4091
-0.4485
-2.0998
1.8834
1.1908
-0.5061
-1.9034
-1.3161
-2.9574
1.9576
1.1997
0.1778
0.5963
-1.2085
-2.5627
-2.8616
3.1491
3.6507
3.9121
-1.1503
1.6991
-1.0695
1.2641
-2.2298
1.4957
-1.1495
2.5668
-2.2076
2.0945
-2.3273
1.9515
-0.2536
-0.4701
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
012D6DB800000002
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
97.0194
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
66.126
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10010297 198 18124025990871533799
10554248 39 12685082670871097833
117089 54 18338522915211836398
11756154 67 18269271271138101310
131258 43 18343030961069017252
13726171 33 17198277946971830673
13782708 43 18113617859162973705
17686467 74 18200016341478116530
19319366 153 17479153707124770062
20775438 99 18120352509516944775
23522609 53 17628378244616429313
23559900 14 18341035381270460773
249057 3 18266167341302556877
4144715 1 18261949653390238109
44317340 157 18336265760444338713
5912855 24 17909266124576707519
70251023 43 18408323306356658544
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
769.16
19
6.8
2.09
25.52
2.54
-0.79
-22.62
-4.49
-11.13
0.85
3.94
-0.98
1.85
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1641.114
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
429.2
Conformer
RMSD
7
2009.12.11
1.4
Diverse Conformer
ID List
6
2012.02.08
2
12
36
30
34
40
19
43
22
39
37
26
29
4
31
18
17
38
28
44
15
33
35
3
32
41
14
1
20
9
6
16
42
13
24
27
7
21
11
23
8
10
5
25
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
46
1 -0.36
15 0.28
18 -0.24
19 -0.05
2 -0.57
20 -0.2
21 -0.15
22 0.57
23 0.08
24 0.05
25 -0.18
26 0.09
27 -0.11
28 0.01
29 -0.15
3 -0.65
30 -0.15
31 -0.15
32 -0.15
33 -0.15
34 -0.15
35 -0.15
36 -0.15
37 -0.15
38 0.71
39 -0.15
4 -0.57
5 -0.81
6 0.33
64 0.15
65 0.15
66 0.15
67 0.15
68 0.15
69 0.15
7 0.27
70 0.15
71 0.15
72 0.15
73 0.15
74 0.15
75 0.15
76 0.15
77 0.5
8 0.27
9 0.27
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
15
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
13
1 1 acceptor
1 16 hydrophobe
1 17 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 cation
1 6 cation
3 3 4 38 anion
5 6 18 19 20 21 rings
6 23 26 30 31 32 33 rings
6 24 34 35 36 37 39 rings
6 6 20 25 27 28 29 rings
39
0
0
0
0
0
0
0
1
1