6440397
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
8
8
8
8
8
8
8
8
8
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
2
2
3
3
4
4
5
6
7
7
8
9
9
10
10
10
11
11
14
14
14
15
16
16
17
18
18
19
19
20
21
22
10
15
11
28
12
31
13
32
12
13
20
33
15
21
34
11
12
23
13
24
16
18
19
17
17
25
27
20
26
22
29
21
22
30
1
1
1
1
1
1
1
1
2
2
1
1
2
1
1
1
1
1
1
1
1
2
1
1
2
1
1
1
1
2
1
2
1
1
10
1
12
11
23
2
1
11
2
13
10
24
2
1
16
14
25
17
27
15
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
-1.997
-4.1998
-4.3046
-4.2342
-2.9727
-3.7452
6.2143
-1.1435
6.5594
-3.3245
-4.2939
-3.5022
-4.0508
2.7832
-1.0028
1.4349
0.2935
3.8686
2.9391
5.1449
5.3182
4.2152
-3.431
-5.3266
1.4062
3.7427
0.2575
-3.2737
2.1133
4.3373
-4.4057
-4.0841
7.0155
6.486
-0.0621
-0.9004
2.5747
-1.8954
1.9446
-3.058
0.8783
1.9367
-1.2465
0.3979
-0.708
1.6939
-2.005
0.2815
0.8136
0.8231
0.1645
0.8419
-0.7775
0.3293
-0.7367
-1.2902
0.6011
-0.4004
1.826
1.6722
-0.845
-1.1115
-1.2248
-2.118
3.4139
-2.7479
0.4015
-1.9784
0.0256
-1.5727
0.1267
1.9224
-1.5991
0.0372
1.1153
0.8093
-0.6433
0.2482
-0.1719
-0.5242
0.584
0.0531
0.3517
0.2983
0.0518
0.7066
-0.8264
0.4743
-0.4083
-1.0588
1.3217
0.0266
0.7186
1.3974
-0.3407
-1.7818
-1.3706
-1.7525
-0.371
2.384
0.837
-1.2798
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
006245CD00000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
46.267
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
61.027
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10680689 15 18187651284244212129
10835480 77 18201148893472181552
10912923 1 17167865266389506352
11287383 113 18413106174011635448
11545043 162 18413106160767979264
11552529 35 15768916034560059055
11796584 16 18338517414028324962
12616971 3 17385735672602211508
13941219 33 18130520673308679923
14251751 18 18336831986692402582
146900 427 16630524090067534858
15788980 27 18202281398869212108
17844677 252 18341337755457742072
17870717 6 18333733507328014967
18927931 339 18334018310946701315
193927 3 18261402199176868483
19489759 90 18040431088079073704
200 152 17203601554344492560
20681677 155 18337390435947482825
21065201 7 18333725802109265320
21623969 137 17632581561066859390
21709351 56 18335700529398572772
220451 1 18041284262384959074
221490 88 18342177808068864792
2303208 19 18202292398697234142
23081809 10 13614521853522535708
23402539 116 18261391126904212084
23557571 272 18411702058539073381
23559900 14 18343016649842101440
26918003 58 18131070398640902664
314194 84 17203321200759993044
4073 2 18411984641928082490
4214541 1 18411138017447459900
4921388 177 18261114058753675757
5104073 3 18131070399110219994
5283173 99 18410009910270383592
531348 171 17677890115627298202
542803 24 16660650618263553164
633830 44 13840534108778535153
7495541 125 18272370914765452712
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
399.93
15.08
2.34
1.17
13.91
0.46
0.03
3.93
-0.12
-3.87
-0.1
-0.59
0.16
2.06
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
840.499
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
222.6
Conformer
RMSD
7
2009.12.11
0.8
Diverse Conformer
ID List
6
2012.02.08
1
108
94
54
127
19
71
55
123
100
8
65
20
47
26
106
128
9
125
41
122
27
28
82
61
130
92
51
102
67
99
58
45
53
95
121
85
77
7
44
43
89
124
97
46
21
57
22
23
62
10
63
118
68
5
104
126
40
114
117
66
111
42
116
37
75
101
17
24
3
113
32
79
48
103
115
109
86
35
90
110
76
84
70
11
6
91
87
50
59
80
25
31
88
119
120
49
64
36
98
107
14
38
52
81
78
93
69
15
2
83
112
34
72
30
13
96
73
105
29
60
129
39
16
4
12
56
33
74
18
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
32
1 -0.43
10 0.34
11 0.34
12 0.66
13 0.66
14 0.03
15 0.71
16 -0.18
17 -0.14
18 -0.15
19 -0.15
2 -0.68
20 0.08
21 0.08
22 -0.15
25 0.15
26 0.15
27 0.15
28 0.4
29 0.15
3 -0.65
30 0.15
31 0.5
32 0.5
33 0.45
34 0.45
4 -0.65
5 -0.57
6 -0.57
7 -0.53
8 -0.57
9 -0.53
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
7
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
12
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 donor
1 8 acceptor
1 9 donor
3 3 5 12 anion
3 4 6 13 anion
6 14 18 19 20 21 22 rings
22
2
2
0
1
1
0
0
1
10