51371465
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
8
8
8
7
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
4
1
1
1
2
2
3
3
4
4
4
4
5
5
5
6
6
7
7
7
8
8
8
9
9
10
10
10
11
11
11
12
12
12
13
13
14
14
15
16
16
6
34
15
38
17
39
5
7
19
20
6
8
18
9
21
10
11
22
12
23
24
13
14
28
29
30
25
26
27
31
32
33
15
35
16
36
17
17
37
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
1
1
1
1
1
1
1
1
1
2
1
2
1
1
5
4
8
6
18
2
1
6
1
9
5
21
2
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
-0.9071
4.14
4.7439
-2.9287
-1.5584
-0.5453
-3.9979
-1.3606
0.871
-3.9316
-5.3351
-1.3595
1.8702
1.1742
3.1726
2.4765
3.4757
-1.5139
-3.1473
-2.9406
-0.5826
-3.8316
-0.4081
-2.1336
-5.5332
-5.3631
-6.1526
-4.0105
-3.0118
-4.762
-0.5325
-2.2966
-1.2291
-0.1357
1.6361
0.4129
2.6995
3.7479
4.7658
0.8427
-1.4981
0.8431
-0.2367
-0.127
-0.1167
0.3478
-1.2757
0.1368
1.8621
-0.2083
-2.6551
-0.8052
1.3123
-0.5716
1.5457
0.6038
0.8261
-1.2154
0.2381
-1.0774
0.0408
-1.1389
-1.251
0.0414
-1.299
0.2006
2.1897
2.2814
2.3195
-2.7858
-2.8882
-3.4148
0.9986
-1.7211
2.0638
2.4669
-2.2445
1.7031
-1.9254
-0.5032
0.8675
-0.3627
0.2321
-0.9332
0.4817
1.2341
-0.4518
0.3635
0.0196
0.5859
-0.697
0.2353
-0.2553
0.6772
0.4318
0.7647
-0.5857
-1.277
-1.4582
1.5189
1.7602
2.0098
-1.0287
0.1183
0.6227
-0.6793
0.7798
0.9133
-0.116
0.0752
1.3652
-2.4964
-1.2338
0.4247
1.2088
-0.9881
1.3214
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2010.09.21
030FDDC900000002
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
39.0879
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
45.68
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
12236239 1 16630807720437352052
12251169 10 18261391195228010877
12500047 106 18338797917714484506
12507560 18 18340209583270165466
12592029 89 17346606248598068415
12633257 1 18115571768877887112
13544592 145 18336834104364636558
13583140 156 17560516338681684443
13675066 3 18409173203464748849
14115302 16 18187378626945974182
15375358 24 18341895207863210282
16752209 62 16443612537472604061
18186145 218 18409445852294274237
192875 21 14692854691928166410
19422 9 13695582222197010684
200 152 17275103925132751755
20279233 1 18411423942395281274
20645477 56 18335983163784201497
20645477 70 17775291525953277438
20832881 197 17979648831097126802
21501502 16 17898574434441674372
23048698 100 16917353636533613818
23402539 116 18340761633340303287
23559900 14 18413674617027761682
265663 24 17989204837478532831
351380 180 18343301470624780881
5104073 3 18272935990284464051
57426455 114 18408040727667681155
59755656 215 18188210893372414671
69090 78 18411980291126588175
81228 2 17752766011544788787
8272917 22 17774731878439336014
9709674 26 18341899644290529607
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
327.26
9.12
1.88
1.1
2.63
0.65
-0.23
-1.58
1.33
0.32
0.44
0
-0.03
0.75
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
657.653
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
193.5
Conformer
RMSD
7
2010.09.21
0.6
Diverse Conformer
ID List
6
2012.02.08
2
34
41
24
29
48
40
51
56
49
43
39
33
37
55
52
35
59
27
32
23
25
42
45
44
22
16
26
36
60
8
31
47
20
46
53
5
38
50
11
9
21
18
13
3
10
7
15
19
12
30
17
28
4
57
54
14
6
58
1
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
21
1 -0.68
13 -0.15
14 -0.15
15 0.08
16 -0.15
17 0.08
19 0.45
2 -0.53
20 0.45
3 -0.53
34 0.4
35 0.15
36 0.15
37 0.15
38 0.45
39 0.45
4 -0.91
5 0.5
6 0.42
7 0.5
9 -0.14
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
5
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
9
1 1 acceptor
1 1 donor
1 12 hydrophobe
1 2 donor
1 3 donor
1 4 cation
1 4 donor
3 7 10 11 hydrophobe
6 9 13 14 15 16 17 rings
17
2
2
0
0
0
0
0
1
10