733461
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
16
8
8
7
7
7
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
2
2
3
4
4
4
5
5
6
7
7
7
7
8
8
9
10
10
10
11
11
11
12
12
13
13
14
14
15
16
16
16
19
18
19
9
16
17
17
18
33
6
18
19
8
10
11
20
9
12
13
21
22
23
24
25
26
14
27
15
28
15
29
30
17
31
32
34
1
1
1
1
2
1
1
1
1
2
2
1
1
1
1
1
2
2
1
1
1
1
1
1
1
1
1
1
2
1
1
1
1
1
1
2
5
10
1
2
3
4
5
6
7
8
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11
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17
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19
20
21
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32
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34
4.9238
-0.9786
1.3616
2.4813
4.2291
5.5834
-2.5063
-2.9893
-2.2037
-2.3464
-3.4071
-4.241
-2.6701
-4.7075
-3.922
0.1434
1.3921
3.7877
6.0696
-1.5116
-3.3061
-1.9041
-1.688
-3.5126
-2.9751
-4.4108
-4.871
-2.0733
-5.6824
-4.2861
0.3165
-0.0336
2.3479
7.1095
-1.3202
-0.3671
0.9365
-0.8027
0.8197
0.9551
1.8019
0.3892
-0.6342
2.3723
2.7282
0.0983
-1.9488
-1.2163
-2.2398
-1.0119
-0.1584
-0.3115
-0.0905
1.8568
2.4517
3.3739
1.7361
2.3477
3.7331
2.8228
0.8782
-2.7555
-1.4431
-3.2629
-1.967
-1.1933
-1.7176
-0.1699
0.912
-0.9635
-1.0459
0.0815
-0.3146
-0.0643
0.0954
0.0998
-0.4304
1.5167
-0.7423
0.642
-0.4186
0.6538
0.1233
-0.3642
-0.4944
0.144
0.5697
-0.3635
2.0384
1.4807
2.1187
-1.7644
-0.8011
-0.3139
1.0607
-0.8354
1.0754
0.1309
-0.873
0.704
0.5046
0.8533
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
000B311500000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
46.3932
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
35.529
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10366900 7 18059846290314882763
10638233 991 17822584901741405108
10912923 1 18040150717552419442
11315181 36 18113335327666473494
12107183 9 17831291701823667490
12236239 1 18259704510374019034
12507557 5 18187363237893705301
12507560 40 18130511829548978782
12596602 18 18187080672248216882
12916748 109 18343026601233814366
13073987 5 18335415764824955858
13167823 11 18334009480599604930
13403585 85 18343297093836633704
13583140 156 17917134040516048942
13675066 3 18131628972365566830
14341114 176 18410579491663657954
14420673 8 18050006589339668102
14849402 71 18191585462326294256
17844677 252 18412269432798919470
1813 80 17095530552456122814
19433438 28 18272083933455818450
200 152 18187078503411486535
20432913 95 16732700532783762074
20510252 161 18343308037640183027
20645477 56 17346596391669066894
20681677 274 18191308380219191603
21033648 29 16988551382303067770
21065198 48 18333446522019072290
2297311 6 18201453505057231983
2306618 200 18113892750445378285
23402539 116 18412258476137270943
23557571 272 17917444111036928389
23559900 14 18337381751418115009
26918003 58 17894915174225196803
4214541 1 18409728435245875228
5104073 3 18337097987640184370
573450 72 18334287648166362170
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
368.18
13.2
2.43
1.01
19.06
0.88
0.16
-0.94
2.99
-3.58
0.15
-0.25
0.28
-0.48
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
756.692
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
213.6
Conformer
RMSD
7
2009.12.11
0.8
Diverse Conformer
ID List
6
2012.02.08
1
92
80
46
64
83
32
13
93
96
22
67
85
20
94
43
59
15
14
72
71
84
36
86
33
25
35
69
75
31
24
78
82
54
19
53
99
73
21
9
50
89
10
51
2
5
95
8
28
79
90
57
38
76
70
27
87
81
26
88
30
52
17
61
98
49
37
42
3
39
45
11
34
40
47
55
62
4
58
29
68
6
48
56
41
66
77
63
65
44
16
18
12
7
91
74
60
97
23
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
23
1 -0.08
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 0.34
17 0.57
18 0.44
19 0.23
2 -0.36
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
33 0.37
34 0.15
4 -0.49
5 -0.34
6 -0.34
7 0.14
8 -0.14
9 0.08
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
6
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
7
1 2 acceptor
1 3 acceptor
1 4 donor
1 6 acceptor
3 7 10 11 hydrophobe
5 1 5 6 18 19 rings
6 8 9 12 13 14 15 rings
19
0
0
0
0
0
0
0
1
3