65990
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
16
8
8
8
8
7
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
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
2
3
3
6
6
6
7
7
8
8
9
9
9
9
10
10
11
11
12
12
12
13
13
14
14
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29
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30
31
31
32
32
33
33
34
34
35
36
36
36
4
5
8
30
21
28
22
29
11
13
18
10
16
27
60
10
11
14
37
12
38
39
40
13
41
42
43
44
15
17
16
19
20
21
45
46
47
48
22
49
23
24
22
25
50
26
51
27
52
27
53
54
55
56
57
58
59
31
32
33
61
34
62
35
63
35
64
36
65
66
67
2
2
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
2
1
2
1
1
1
1
1
1
1
1
2
1
2
1
1
2
1
2
1
1
1
1
1
1
1
1
1
2
1
1
1
2
1
2
1
1
1
1
1
1
1
9
10
11
14
37
1
1
10
7
12
9
38
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
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
5.125
-3.1562
-0.5272
6.3959
4.9972
-5.1862
-2.4211
3.8865
-4.2296
-3.8328
-4.2905
-4.6969
-4.7339
-3.2562
-1.9218
-1.5492
-3.6601
-5.2804
-1.0094
-0.1341
-2.7451
-1.425
0.3675
0.6814
1.6996
2.0135
2.5227
-3.04
-0.4126
4.6942
5.2178
3.8432
4.8785
3.504
4.0217
3.6592
-5.2305
-3.9829
-3.2861
-4.6633
-4.3283
-5.7206
-5.4263
-3.744
-4.6909
-5.664
-4.3118
-5.986
0.0251
-0.266
0.292
2.0859
2.6233
-1.9947
-3.6515
-3.4021
0.335
-1.3672
-0.082
4.09
5.8789
3.4341
5.2852
2.834
4.4703
3.4709
2.7591
-1.6226
4.2689
3.677
-2.0706
-1.3564
-2.0949
-2.0635
-2.7056
-0.5219
-1.6861
-0.9438
-2.914
-3.248
0.61
0.316
-1.1228
1.9452
-2.4493
1.3486
-1.5341
2.9746
2.6764
-1.8266
-1.6259
-2.215
-2.0146
-2.3092
4.8801
4.1559
-0.1415
0.0754
0.7685
1.2422
1.9353
2.1721
3.4201
-0.186
-1.4074
-1.172
-0.0953
-3.7839
-2.7238
-4.0869
-3.5872
2.1828
-1.6049
-2.7461
-3.2752
1.1423
-1.7556
-1.405
-2.4397
-2.1071
4.9001
4.3472
5.909
4.9535
4.564
3.3533
-3.2519
-0.6401
0.6086
1.4138
2.6514
3.7391
4.2453
3.2551
-0.6264
-0.3098
-0.9782
-0.0885
-2.0464
1.5581
-0.8586
-0.1153
-0.1048
-1.0246
1.375
-0.7245
0.7693
-0.3133
-0.6241
-0.6968
-0.2
2.9742
-0.8603
-0.5451
-0.4186
-0.7537
0.7187
-1.6683
0.8612
-1.526
-0.2612
0.9734
-2.3165
0.2416
1.5033
-0.3589
2.1881
0.326
1.5996
2.3314
-0.4121
-2.0765
1.7578
1.9639
-1.2815
-1.0728
0.9106
1.1015
0.0517
3.5576
3.3925
3.118
-1.1183
1.5988
-2.6585
1.852
-2.4193
1.2976
1.7085
0.8969
-2.332
-2.6634
-2.9836
0.732
1.9821
-1.351
3.1812
-0.1426
2.9949
1.6361
2.9318
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
000101C600000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
120.9277
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
61.029
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10319926 262 18265041445701198458
10842077 115 17910351144816664944
12422481 6 18270973430980345161
12925494 130 18127403463017453553
13402501 40 18197210352837891916
13561361 72 18409157801670217144
14747282 140 16464438739397262012
14955137 171 18192158298755458003
15351339 4 16976161840390316888
15840311 113 17702685361818728139
17349148 13 16805326608208185374
17844677 252 18272369763255748878
18608769 82 18338521940944921378
21792934 111 18409452492957584459
3459 110 18340216197656931945
392239 28 18259987106242677747
4144715 1 18267590100526946498
469060 322 18261682544514111033
50677037 204 17841137059319614999
5081480 168 16772411525772598140
508706 21 18265320721374760572
6004065 56 18120650495145214771
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
706.29
13.4
5.86
2.07
6.72
6.93
0.88
-6.86
5.75
-4
-0.19
0.08
0.28
3.8
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1525.572
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
391.5
Conformer
RMSD
7
2009.12.11
1
Diverse Conformer
ID List
6
2012.02.08
1
44
10
40
3
22
19
21
37
26
45
41
42
13
46
15
38
24
6
39
9
18
23
2
27
16
43
31
29
17
25
34
33
32
36
14
12
7
5
28
20
30
35
8
4
11
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
46
1 1.45
10 0.25
11 0.27
13 0.27
14 -0.14
15 0.09
16 0.28
17 -0.15
18 0.27
19 -0.15
2 -0.36
20 0.09
21 0.08
22 0.08
23 -0.15
24 -0.15
25 -0.15
26 -0.15
27 0.2
28 0.28
29 0.28
3 -0.36
30 -0.01
31 -0.15
32 -0.15
33 -0.15
34 -0.15
35 -0.14
36 0.14
4 -0.65
45 0.15
49 0.15
5 -0.65
50 0.15
51 0.15
52 0.15
53 0.15
6 -0.81
60 0.42
61 0.15
62 0.15
63 0.15
64 0.15
7 -0.7
8 -0.76
9 0.14
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
6.8
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
12
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 cation
1 7 acceptor
1 8 donor
6 14 15 17 19 21 22 rings
6 20 23 24 25 26 27 rings
6 30 31 32 33 34 35 rings
6 6 9 10 11 12 13 rings
6 7 9 10 14 15 16 rings
36
2
2
0
0
0
0
0
1
2