6322
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
8
8
7
7
7
7
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
3
3
3
4
4
5
5
5
6
6
6
7
7
7
7
8
8
8
9
9
10
10
11
22
11
9
20
21
10
12
12
23
24
12
25
26
8
9
13
14
10
15
16
11
17
18
19
1
1
2
1
1
1
1
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
9
3
7
11
17
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
-2.3027
-3.4436
-2.8917
1.9642
3.9181
4.1368
-0.7698
-0.1713
-2.2988
1.3447
-2.7459
3.2599
-0.3371
-0.4987
-0.5946
-0.4186
-2.7019
1.6008
1.6949
-3.908
-2.6212
-2.6025
3.4065
4.9305
5.1395
3.8208
-1.9535
-0.5315
1.6021
-0.2357
-1.4167
0.7627
0.4929
0.8748
0.356
1.0326
-0.7207
-0.263
-0.4537
1.254
1.8211
0.1088
0.1202
1.8203
1.3401
1.5421
2.3685
-2.6477
-2.2611
-1.4589
0.6251
1.6857
-0.204
1.1465
-0.3339
0.0497
-0.3497
0.2805
-0.8697
0.4921
-0.8131
0.4373
0.1586
0.0056
-1.2146
-1.6125
0.8474
1.2369
-1.8038
-0.2817
1.4301
-0.3876
-0.9492
0.4208
-0.5818
-0.39
0.2127
0.5561
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
000018B200000004
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
18.4327
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
40.711
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
12162725 195 9223238446313502218
124424 183 17845929645768177277
12932764 1 17240472577217501004
13296908 3 18411978049000373580
14325111 11 18409444778510252228
14577589 140 18408322164295491679
17834074 16 18408322176974834030
18186145 218 17822006476435071116
190213 19 18113616781115697676
20201158 50 18342454824669094654
20279233 1 18341885290657058284
20281407 28 18413106173557857224
20645464 45 18131077017538680503
20645477 70 17988071180765860582
21293036 1 13984663676183150257
22485316 2 18411696591097991602
23402539 116 16370714921130949868
449060 23 18041275577539281571
528716 315 17022904549191671731
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
215.29
7.45
1.49
0.86
5.19
0.34
-0.02
1.58
-0.42
-0.48
0.06
-0.48
-0.04
0.59
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
408.397
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
130.7
Conformer
RMSD
7
2009.12.11
0.6
Diverse Conformer
ID List
6
2012.02.08
4
72
17
12
96
27
83
58
63
38
85
93
9
33
82
5
87
52
3
81
32
55
76
56
91
70
34
64
45
89
95
84
22
41
74
49
77
61
67
44
92
24
1
75
13
6
88
79
62
25
78
31
46
90
11
40
15
53
69
57
39
47
16
73
14
86
60
29
2
59
68
66
50
23
94
8
48
80
36
10
18
21
20
7
51
30
71
19
26
43
65
54
28
42
35
37
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
17
1 -0.65
10 0.25
11 0.66
12 0.55
2 -0.57
20 0.36
21 0.36
22 0.5
23 0.4
24 0.4
25 0.4
26 0.4
3 -0.99
4 -0.7
5 -0.85
6 -0.85
9 0.33
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
8
1 1 acceptor
1 2 acceptor
1 3 cation
1 3 donor
1 5 donor
1 6 donor
3 1 2 11 anion
4 4 5 6 12 cation
12
1
1
0
0
0
0
0
1
2