1950103
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
8
8
8
8
7
7
6
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
1
1
1
2
2
3
4
5
5
5
6
6
6
7
7
8
9
9
10
10
10
11
12
12
13
13
14
17
17
17
18
18
18
19
19
19
20
20
20
15
17
16
18
15
16
7
11
21
8
31
32
8
9
12
13
22
11
15
16
23
14
24
14
25
26
19
27
28
20
29
30
33
34
35
36
37
38
1
1
1
1
2
2
1
1
1
1
1
1
1
2
2
1
1
2
1
1
1
1
1
2
1
1
1
1
1
1
1
1
1
1
1
1
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
27
28
29
30
31
32
33
34
35
36
37
38
-2.6205
-3.0876
-0.8576
-1.6528
1.3726
3.3159
2.7368
3.6987
3.1466
-1.0115
0.3035
5.0503
4.4983
5.45
-1.4615
-1.9283
-3.165
-4.0614
-4.4437
-5.2826
1.157
2.4385
0.6083
5.8027
4.8105
6.5024
-3.378
-2.4413
-4.3407
-3.6383
2.3409
4.022
-4.8888
-4.2498
-5.1701
-5.7049
-5.0157
-6.0497
1.3984
-1.262
1.7858
-2.2187
0.2562
2.2589
-0.0618
0.9168
-1.3836
-0.2615
-0.5314
0.5783
-1.7221
-0.7412
1.0828
-1.359
2.6856
-2.2765
2.8815
-2.0266
1.2229
-2.1714
-1.5168
1.3326
-2.7484
-1.0047
2.7439
3.4626
-2.2436
-3.2596
2.5214
2.9526
3.8572
2.8084
2.0996
-1.0383
-2.0391
-2.7847
-0.2407
0.238
1.1947
-1.2917
0.1935
-0.3726
0.1255
-0.1532
0.337
-0.0526
-0.1017
-0.2196
0.2708
-0.0075
0.3982
-0.4674
0.0678
-0.0295
-0.7186
0.8295
0.4083
0.579
-0.4422
-0.4355
0.4411
-0.0577
1.1411
-0.2023
-1.0885
0.205
-0.3976
-0.5817
-0.5052
-1.7938
-0.473
0.6198
1.8914
0.6489
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
001DC19700000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
62.0171
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
40.601
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
11045515 52 17968371359701038429
12107183 9 17902504883663455890
12553582 1 18200019789171329358
13073987 5 18334852823503673618
13167823 11 18408884031980782666
15042514 8 18410578353666272545
15196674 1 18410011027315087408
16752209 62 18200012002479913831
17492 89 18411420583842294546
17844677 252 18334863839393063774
200 152 18409728503923446370
21236236 1 18341894074603773665
21267235 1 18411427236936117918
22182313 1 17916882209372201359
22950370 63 18268151048962063987
23227448 37 18336263444760257429
23402655 69 18408604730594913108
23557571 272 18271815631022550188
23559900 14 18057042407189678982
23598288 3 18272643567325566719
312423 11 18336840761626852582
350125 39 18411985779593424808
3545911 37 18341333288897281112
4214541 1 18409729534694257964
4409770 3 18410004426288061327
5104073 3 18412257316643417850
559249 180 18338230449962129722
58051976 100 18336826390413066238
633830 44 17313393305579885144
7164475 11 18409729603229274484
77779 3 18409449172425287310
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
378.15
12.1
3.15
0.82
5
1.08
-0.01
-1.79
0.22
-4.74
-0.23
-0.43
-0.07
0.19
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
771.764
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
218
Conformer
RMSD
7
2009.12.11
0.8
Diverse Conformer
ID List
6
2012.02.08
1
19
18
29
34
21
26
32
4
6
31
15
37
27
42
35
24
17
44
45
20
16
40
39
33
38
46
51
43
36
14
47
53
8
12
23
3
9
30
2
41
10
5
7
28
50
11
49
25
22
52
13
48
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
26
1 -0.43
10 0.03
11 -0.05
12 -0.15
13 -0.15
14 -0.15
15 0.71
16 0.71
17 0.28
18 0.28
2 -0.43
21 0.4
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
3 -0.57
31 0.4
32 0.4
4 -0.57
5 -0.6
6 -0.9
7 0.1
8 0.1
9 -0.15
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
8
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
8
1 10 anion
1 3 acceptor
1 4 acceptor
1 5 cation
1 5 donor
1 6 cation
1 6 donor
6 7 8 9 12 13 14 rings
20
0
0
0
0
0
0
0
1
3