446625
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
16
8
8
8
8
8
7
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
1
2
2
3
3
4
4
5
6
7
7
7
8
8
8
9
9
10
10
11
11
11
12
12
13
13
13
14
14
14
17
17
17
18
18
18
8
9
12
35
15
36
16
37
15
16
9
10
22
10
13
14
11
19
15
20
12
16
21
17
18
23
24
25
26
27
28
29
30
31
32
33
34
1
1
1
1
1
1
1
1
2
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
9
1
7
11
19
1
1
10
7
15
8
20
2
1
11
9
16
12
21
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
35
36
37
-0.4119
1.1533
-3.7669
3.1439
-2.8688
2.7959
-0.6389
-2.0497
0.3823
-1.6569
1.538
2.1879
-2.7378
-2.8845
-2.8031
2.5424
2.8628
3.212
0.7461
-1.2486
1.1307
-1.0698
-2.8168
-2.1922
-3.7595
-2.4187
-3.0479
-3.8759
2.1498
3.2716
3.6848
2.7605
3.5431
4.0931
0.7073
-4.5287
3.7862
1.9793
-2.2785
-0.8846
1.5429
-2.1199
1.8982
-0.6631
1.2191
0.3881
-0.2329
0.1233
-1.2854
1.9053
1.3827
-1.1889
1.2718
-1.4178
-1.6398
0.463
-0.334
0.1663
-0.7445
2.9874
1.7502
1.5422
0.9192
2.4418
0.9304
-1.2846
-2.4277
-0.707
-1.5542
-2.6798
-0.9924
-2.2287
-1.5001
2.2804
0.3176
-0.0917
-1.1036
-1.3149
0.5886
0.8942
0.6546
0.0212
0.7212
-0.3082
-0.239
-0.0813
-1.1588
1.2992
-0.2003
-0.1252
1.2928
-1.1663
1.7515
-1.3232
-1.2616
1.5759
-0.9972
-2.0967
-1.3052
2.1758
1.5333
1.1815
2.1129
1.4214
1.4211
-2.161
-1.066
-1.1279
-0.9545
-1.0481
-1.2391
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
0006D0A100000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
49.1983
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
66.103
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10756046 5 18409736123147729684
10922523 26 18188209775863435045
12553582 1 18124318198982104906
12932764 1 18114469950414575896
13140716 1 18411700941625523858
13296908 3 17846776269763684886
13380535 21 18339936955968535513
14115302 16 18128818542881918393
14178342 30 18341890818074870537
14223421 5 18411982502506867661
14614273 12 18335127726732164789
16945 1 18123469380084027952
18186145 218 18261676986646672126
20600515 1 17836909124046766850
20645477 70 18271800246434216191
21069387 34 17058351588416155533
21501502 16 18411702071302246545
21524375 3 18120658187267630900
221490 88 18411991264688986214
2255824 54 18187370904763645722
22802520 49 18341897363704801097
23184049 29 18338511933206579920
2334 1 18410855490198233729
23552423 10 18335984181490906042
23557571 272 18271793606129615152
23559900 14 18126840509306816506
23598291 2 18341903934909864093
2748010 2 18411698794152450848
2871803 45 18339922735336840007
3082319 5 18410294709229703213
312423 11 18411145727045651043
3248919 1 18059848416128255553
45790113 53 18048042865566032705
5262128 65 18059028185081081830
58051976 378 18337105799568633772
7364860 26 18273214175643337752
74978 22 18267022764936389217
7832392 63 18197501718538391376
93112 12 18337670798031525213
9709674 26 18412821378482067927
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
339.95
6.25
2.58
1.21
0.28
0.08
-0.02
0.84
-0.96
-0.1
-0.03
-0.11
-0.13
-0.1
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
677.004
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
204.2
Conformer
RMSD
7
2009.12.11
0.6
Diverse Conformer
ID List
6
2010.05.05
1
8
2
6
12
11
9
13
10
3
5
7
4
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
18
1 -0.46
10 0.33
11 0.06
12 0.28
15 0.66
16 0.66
2 -0.68
22 0.36
3 -0.65
35 0.4
36 0.5
37 0.5
4 -0.65
5 -0.57
6 -0.57
7 -0.9
8 0.23
9 0.5
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
5
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
13
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 cation
1 7 donor
3 12 17 18 hydrophobe
3 3 5 15 anion
3 4 6 16 anion
3 8 13 14 hydrophobe
5 1 7 8 9 10 rings
18
3
3
0
0
0
0
0
1
1