195194
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
8
8
8
8
8
8
8
7
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
4
4
5
6
6
7
7
8
8
8
9
9
9
10
10
11
11
12
12
13
14
14
14
15
16
16
17
17
17
18
18
18
19
19
11
13
10
29
12
30
13
18
15
16
39
19
40
9
15
25
10
11
20
12
21
14
22
13
23
24
26
27
28
16
17
31
19
32
33
34
35
36
37
38
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
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
9
8
10
11
20
1
1
10
2
9
12
21
1
1
11
1
9
14
22
1
1
12
3
10
13
23
1
1
13
1
12
4
24
2
1
16
6
17
15
31
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
-2.6637
-0.9268
-3.0714
-3.6822
1.5799
3.989
5.3488
0.7238
-0.6327
-1.4498
-1.2977
-2.9269
-3.4787
-0.6044
1.7237
3.0555
3.5729
-4.1949
4.9354
-0.5916
-1.3592
-1.2625
-3.4992
-4.4582
0.9176
-1.1246
0.4381
-0.632
-1.0413
-4.0225
2.9171
2.8668
3.6572
-5.1168
-3.4567
-4.4278
5.6967
4.8812
4.1716
5.4252
-1.0244
2.3993
1.8313
-1.0038
1.9839
1.6493
-2.3335
0.0739
0.212
1.0724
-1.1636
1.1087
-0.2977
-1.9922
0.9823
0.6194
-0.7257
-2.3075
-1.0841
0.7266
0.674
-1.7313
1.6429
-0.1991
-0.6719
-2.9465
-2.2033
-1.4772
2.7746
1.9009
0.5889
-1.5359
-0.6977
-2.2654
-2.9433
-2.758
-0.3371
-1.1817
1.6309
-2.2283
0.9088
-0.6666
0.9781
-1.2355
0.8424
-0.2127
-0.0324
-0.1618
0.3206
-0.6499
0.5035
-0.2471
-0.0161
1.5823
0.1445
-0.4999
0.0128
-1.0014
-0.5696
1.2902
-1.6679
-0.4353
-1.0139
0.4691
-0.8236
1.7208
1.3268
2.549
0.2233
1.1681
-1.5865
-0.2047
1.1076
-0.4129
-0.5043
-1.9703
-0.325
-1.6581
0.7424
0.9313
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
0002FA7A00000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
38.1019
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
66.038
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10062212 137 18341328894628896067
10366900 7 18197219372058112936
10693767 8 18197197334782001223
11458722 379 18187086105297787762
12403259 226 18341887523876872601
12555020 224 18186516592471197426
12916754 54 18412823594653329820
13167823 11 18343300375154925958
13583140 156 15769489833500454114
15196674 1 18410294713735738396
15209289 33 18335988570957999704
16752209 62 17895459367460012800
16945 1 17896872356593763689
17804303 29 18335709312527382892
18186145 218 17676488345734088432
200 152 18131912675892103886
20281475 54 18341896303058979596
20645477 70 18342742931776800630
20871999 31 18114189609984321838
21501502 16 18411986861999185732
21637258 2 17059764642075013167
23402539 116 18335135375683589405
23403322 49 18411700959132693646
23493267 7 16225763000131905337
23559900 14 18335137609810602340
2748010 2 17322110478440742753
3286 77 18060133279829004856
5104073 3 18202284705978089450
59755656 520 18267863870685600413
633830 44 17603871082865969624
76465 3 18273208733387160415
8809292 202 18334865987245970392
9709674 26 18335706087107261378
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
344.94
9.43
2.53
1.06
8.73
0.14
-0.14
4.8
2.47
-0.11
-0.09
-0.7
0.33
-0.33
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
683.47
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
202.2
Conformer
RMSD
7
2009.12.11
0.8
Diverse Conformer
ID List
6
2012.02.08
1
75
30
32
109
53
65
80
104
69
70
45
110
51
22
105
59
44
36
8
37
76
87
35
107
89
21
39
108
99
15
38
13
94
100
111
79
71
41
48
29
42
78
17
62
2
97
77
67
103
10
47
101
26
28
11
50
86
56
34
63
9
58
49
93
25
14
60
31
23
4
92
33
16
96
46
84
6
24
3
12
81
112
90
106
43
57
72
61
19
27
82
85
40
66
102
20
54
88
18
74
98
95
83
55
91
64
52
7
5
73
68
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
22
1 -0.56
10 0.28
11 0.28
12 0.28
13 0.56
15 0.57
16 0.34
18 0.28
19 0.28
2 -0.68
25 0.37
29 0.4
3 -0.68
30 0.4
39 0.4
4 -0.56
40 0.4
5 -0.57
6 -0.68
7 -0.68
8 -0.73
9 0.3
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
7.2
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
13
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 6 donor
1 7 acceptor
1 7 donor
1 8 donor
6 1 9 10 11 12 13 rings
19
6
6
0
0
0
0
0
1
2