117459
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
8
8
8
7
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
2
2
3
3
4
4
4
5
5
5
5
6
6
6
7
7
7
8
8
8
9
9
9
10
10
10
11
11
11
12
12
13
13
13
14
14
14
15
15
15
16
16
18
18
19
19
17
18
47
19
48
14
15
17
6
7
20
21
8
22
23
9
24
25
10
26
27
11
28
29
12
30
31
13
32
33
16
34
35
36
37
18
38
39
19
40
41
17
42
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
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
12
10
34
16
17
42
3
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
3.3232
4.3495
3.8454
3.9372
-4.2205
-3.1039
-5.5985
-1.7355
-6.6982
-0.659
-8.0608
0.6777
-9.1358
5.2536
3.6545
1.7685
3.0663
5.2266
4.1096
-4.3113
-3.9211
-3.0405
-3.3728
-5.4979
-5.9185
-1.795
-1.4658
-6.3986
-6.7837
-0.9302
-0.608
-8.0007
-8.3457
0.7333
-8.8948
-10.1016
-9.2424
5.9753
5.5752
4.1518
2.5859
1.7168
6.2268
4.8737
5.1851
3.5903
4.362
4.1524
1.7436
2.4319
-3.7672
-0.081
0.3826
-0.0051
-0.2201
0.5602
0.1116
0.1363
-0.4753
0.7206
-0.0426
0.4673
-1.3935
-0.0237
0.6374
1.3323
-2.5152
1.4759
0.0812
-1.0992
0.3421
-1.3112
0.1157
1.6549
0.2108
-0.2556
1.2025
0.4863
-0.9584
-1.5695
-0.1488
1.8052
-0.3757
-0.4752
1.0468
-0.349
1.0772
-1.4725
-1.4942
-1.1029
1.7219
0.7679
-2.4507
-2.4874
2.9638
-4.4584
-1.137
1.5042
0.4464
0.1647
0.0205
-0.9538
-0.2722
-0.5666
0.7408
-1.5689
0.3715
-1.2108
1.3568
0.4646
0.7421
-0.9805
-0.6596
1.7113
-0.1734
0.0387
1.0324
-1.0032
-1.9589
-0.3328
-1.2667
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0.4379
1.7301
0.8213
-2.5721
-1.6152
0.3535
-0.6354
-1.1577
2.3713
1.0775
1.3684
0.5753
-0.3878
1.7169
0.9602
-1.044
1.9243
2.5802
-0.3683
-1.1361
2.3181
-0.1647
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
0001CAD300000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
16.3539
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
30.449
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10 15 17560805450932868117
10316853 100 17749396940224070531
10638233 991 9871752395436901279
106641 1 17167854306050140128
125118 31 16199881596505915737
12596602 18 17846495984429715723
13073987 5 18339923723638662985
13533116 47 18411419483876498971
13685833 64 16443066114896326325
14251757 52 16630525163361024433
14252887 29 18187355494663418636
14598715 104 15051173356285411307
15183329 4 15285361704696545661
15475509 35 18189052014966787434
1768 124 18260550035217368059
20165401 70 18335983087045522059
20281389 69 17917716786533114617
20397935 70 18259988154066835607
21130983 4 16128661860271771677
220451 1 18342738537719224071
22224240 67 17989489641556110135
3060560 45 10087643741270949324
312425 54 18411982481818424107
33532 11 14851601107796178809
3663271 9 18202563991091560899
4340502 62 18410852187458261702
5104073 3 18270117903597111473
6438161 24 12901534771761889209
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
368.42
22.74
2.19
1.47
55.04
2.16
0.14
1.52
12.67
-6.24
0.65
-0.58
-0.56
0.73
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
683.763
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
230.7
Conformer
RMSD
7
2009.12.11
1.2
Diverse Conformer
ID List
6
2012.02.08
1
73
12
7
71
69
21
11
27
20
17
25
43
61
35
44
36
24
42
70
62
5
38
22
47
13
3
45
74
66
68
65
67
60
56
48
40
51
31
6
23
46
34
29
15
58
10
18
49
75
53
41
76
50
59
77
33
28
16
39
32
57
52
30
8
14
55
63
37
54
9
2
26
64
4
72
19
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
16
1 -0.57
10 0.14
12 -0.29
14 0.3
15 0.3
16 -0.14
17 0.62
18 0.28
19 0.28
2 -0.68
3 -0.68
34 0.15
4 -0.66
42 0.15
47 0.4
48 0.4
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
13
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
6
1 1 acceptor
1 13 hydrophobe
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
19
0
0
0
1
0
1
0
1
1