223506
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
17
8
7
6
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
2
3
4
4
4
4
5
5
6
7
7
8
8
9
9
10
10
11
11
12
12
13
13
16
16
17
17
18
14
6
15
5
6
15
19
8
9
7
10
11
12
20
13
21
16
22
17
23
14
24
14
25
18
26
18
27
28
1
2
3
1
1
1
1
2
1
1
2
1
1
1
2
1
1
1
2
1
2
1
1
1
2
1
1
1
1
4
5
6
15
19
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
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25
26
27
28
4.131
-1.5064
1.278
0.187
1.1849
-1.1338
-1.9399
2.0093
1.2426
-1.9395
-2.713
2.9257
2.159
3.0007
0.7984
-2.7125
-3.4859
-3.4856
-0.0805
1.9584
0.6161
-1.3648
-2.7224
3.5751
2.2097
-2.7152
-4.087
-4.0877
2.82
-2.2295
-3.9222
-1.5655
-0.4573
-1.3614
-0.1675
-0.021
0.0875
0.4762
0.3344
0.9982
1.1067
1.5622
-2.8856
1.6215
1.4798
2.1235
-1.5639
-0.4543
-0.2627
0.1089
-0.1493
1.3431
1.5336
2.121
1.8716
3.015
-0.5668
-1.0554
0.0724
0.5469
0.2652
-0.2392
-0.0405
1.2848
-1.0037
1.197
-1.0875
1.0261
-1.2626
-0.2475
0.2789
1.3877
-0.8967
0.3409
1.6113
2.2793
-1.8181
2.041
-2.0608
1.8266
-2.261
2.3521
-1.7121
0.4895
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
0003691200000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
48.5563
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
20.298
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10498660 4 18412266142464360253
11640471 11 18336535079819076145
11725454 13 16412627277736719560
12173636 292 18266737068159827092
12363563 72 9727639375449182384
12491281 212 18189054377309108928
12633257 1 14634868677678232821
12788726 201 17906441478904432622
13132413 78 17621888591200591330
13134695 92 17758397366161852271
13294875 104 18201151045260573282
13764800 53 18340779225130838865
13965767 371 18113893823644597564
14181834 199 17983288236059687527
14713325 29 17030273592565614158
14955137 171 17553788169397004539
15342168 16 18409451345774295389
15534591 1 18264494051664947252
15775835 57 18261107512643664180
16945 1 18192995919866841626
17134986 127 18410578348943829556
17357990 137 17270892636816513777
1741750 31 18264771133106619424
1813 80 17335630712807607639
18981168 100 18336283261776024259
20361792 2 9295287227126044217
20510252 161 18124034791048500067
20671657 1 18266744588573800287
21041028 32 17472430850023083424
21524375 3 18342739619586660847
21713013 43 14476956818029385541
21731228 192 18187088390019727720
2255824 54 18196653982347034903
23402539 116 17837492216890982150
23419403 2 16612593142134881943
23557571 272 17622173781450594236
23558518 356 18337663119269095779
305870 269 18408887325998977242
350125 39 18410023130016528171
4175511 71 17690848856445604747
474 4 18409726231716935217
5262128 65 15841545297314023969
568465 68 13984926481322458888
6442390 28 18123782934467300747
6992083 37 17896589769025286092
7364860 26 18196086647057729682
81228 2 17764040454983334442
84936 182 18272080552815844896
9981440 41 18338225063529348114
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
361.45
6.26
3.51
1.32
0.65
2.98
-0.1
-6.76
0.42
1.36
0.17
-0.2
-0.34
-0.86
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
770.036
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
199.5
Conformer
RMSD
7
2009.12.11
0.6
Diverse Conformer
ID List
6
2012.02.08
1
5
34
29
35
14
20
17
26
16
28
10
19
18
31
12
2
6
11
13
3
33
27
21
9
32
30
4
15
23
22
7
8
24
25
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
27
1 -0.18
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 0.18
15 0.36
16 -0.15
17 -0.15
18 -0.15
2 -0.57
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
3 -0.56
4 0.4
5 -0.14
6 0.42
7 0.09
8 -0.15
9 -0.15
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
3
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
4
1 2 acceptor
1 3 acceptor
6 5 8 9 12 13 14 rings
6 7 10 11 16 17 18 rings
18
1
0
1
0
0
0
0
1
2