12813
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
8
8
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
2
3
3
3
4
4
4
5
5
5
6
6
6
7
7
7
8
8
8
9
9
9
11
11
11
12
12
12
3
10
10
4
5
13
6
14
15
8
16
17
7
18
19
9
20
21
10
22
23
11
24
25
12
26
27
28
29
30
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
3
1
4
5
13
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
1.856
3.7805
1.5532
0.2237
2.7224
-0.9225
-2.257
3.8754
-3.3965
3.2087
-4.7517
-5.8921
1.5075
0.0272
0.2624
2.6001
2.8615
-0.9889
-0.7261
-2.4792
-2.1857
4.6543
4.2912
-3.1598
-3.4706
-4.688
-4.9883
-6.8335
-5.708
-6.0105
-0.6974
-1.8995
0.6701
1.0563
1.4493
0.2185
0.5881
0.5005
-0.2783
-0.8367
0.0349
-0.8057
0.7642
2.1207
0.9014
1.6219
2.4203
0.3696
-0.8475
1.6457
0.4579
0.6291
0.596
-1.3364
-0.1397
-0.1226
1.0946
-0.5401
-1.8715
-0.6433
-0.1003
0.2412
-0.4092
0.2105
0.1496
-0.3557
0.2961
-0.0752
-0.245
0.0555
0.3927
-0.1601
-1.5016
0.0358
1.2964
1.2263
-0.334
-1.44
-0.19
0.1103
1.3827
0.6796
-1.0823
-0.0769
-1.3309
1.476
0.2393
0.3308
0.0083
-1.236
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
0000320D00000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
3.1738
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
20.297
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10912923 1 17917998304274544377
11987891 38 18408888451470306371
13167823 11 18413387657520342807
13690532 89 18410293605903123371
14123238 8 18201721777831917181
14251717 144 18409167701226832722
14252887 29 17989215827930591190
14455015 7 18114189635801806427
15242433 33 18411702118773740159
15477762 27 18334014986694670892
177051 138 18412546483294703012
17834072 33 18343018943328075269
200 152 18343018891888759417
20279233 1 17458068178711324569
20432913 95 18408890637576875379
20645477 70 18408322163910798518
21119208 17 12179842805705242233
22485316 2 18411417341104218341
23402539 116 18060697291594150061
23557571 272 17168135741480472381
2871803 45 17967529047778647643
33824 294 18334293167373599290
4047638 21 10735877274780849612
42 15 18413110550372189917
42788 4 18411982477565349373
4990 188 17240201045353525993
522135 26 18408886247830271668
5374978 207 17275102838358430609
573450 72 17917993859014957091
57483677 66 18412261770635571599
77779 3 18409450284779826829
94968 8 18261112937740980634
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
235.22
11.32
1.35
0.67
13.79
0.3
-0.01
3.48
0.35
-1.53
0.1
0.1
-0.03
-0.26
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
451.652
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
145.7
Conformer
RMSD
7
2009.12.11
0.6
Diverse Conformer
ID List
6
2012.02.08
1
123
38
127
100
17
95
47
132
23
117
103
102
2
107
114
5
122
27
130
37
126
6
46
125
32
110
119
76
129
7
10
131
120
92
106
15
109
30
121
69
83
26
128
12
112
65
3
39
97
104
20
16
84
98
34
54
124
28
43
116
4
53
118
41
93
75
111
44
40
101
22
19
115
8
49
64
45
24
62
21
81
68
63
25
74
108
36
11
60
66
13
77
80
113
18
48
57
99
9
90
91
94
52
79
59
87
56
33
35
88
96
58
50
67
70
55
86
51
31
71
61
85
73
78
72
105
29
82
89
42
14
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
5
1 -0.43
10 0.66
2 -0.57
3 0.28
8 0.06
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
5.8
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
4
1 12 hydrophobe
1 2 acceptor
5 1 3 5 8 10 rings
5 4 6 7 9 11 hydrophobe
12
1
0
1
0
0
0
0
1
2