59015011
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
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
1
1
1
1
19
2
30
2
31
2
32
2
1
1
2
3
3
3
3
4
4
4
5
5
6
6
6
7
7
7
8
8
8
9
9
9
10
10
11
11
12
13
14
14
14
15
33
15
4
8
9
16
5
17
18
10
11
7
12
13
14
15
19
20
24
25
21
22
23
12
26
13
27
28
29
30
31
32
1
1
2
1
1
1
1
1
1
1
2
1
1
2
1
1
1
1
1
1
1
1
1
1
1
1
2
1
1
1
1
1
1
7
6
15
14
19
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
-4.8513
-3.1577
3.9445
2.9812
1.5246
-1.1672
-2.6054
5.3922
3.6857
0.7881
0.9152
-0.5577
-0.4308
-2.9239
-3.5375
3.8081
3.1343
3.2254
-2.895
5.5915
3.7064
2.7216
4.4513
5.6064
6.093
1.2485
1.4793
-1.1138
-0.8895
-2.2511
-3.9504
-2.8165
-5.4302
0.0638
1.0656
-0.2439
0.8647
0.547
-0.042
-0.3597
0.195
-1.57
-0.116
0.9152
-0.4104
0.6208
-1.8687
0.3386
-0.4082
1.0708
1.8046
0.0264
0.3587
-1.4461
-2.0021
-2.3075
1.1273
-0.5643
-0.4049
1.4298
-0.9279
0.914
-2.4145
-2.0625
-2.292
0.5155
-0.1426
-1.2669
0.2015
-0.2659
-0.0302
0.4049
0.6385
-0.0325
-0.5179
-1.012
1.1692
-0.7945
1.3867
0.62
-0.3582
1.2781
-1.334
0.2473
1.6256
-1.0971
-1.6059
-0.2339
-0.2519
0.5005
0.3307
-1.953
1.9424
-1.5716
2.3273
1.2907
0.9495
-0.385
-0.7931
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
03847F6300000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
32.053
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
30.506
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10465860 250 18272368680865351256
11401426 45 16630805499986875641
11543360 7 17968668240635515260
12236239 1 15482672385772565965
124424 183 18273496788369520523
12500047 106 18334008410778097739
12815109 37 17275101721661658552
12916748 109 16950568761437329101
13571099 22 18341615906118852282
13675066 3 18342736347269941754
13690532 89 17489586761932279732
13705890 14 18335144223801431192
13760787 19 18335986449518708726
13760787 5 17489311918527732912
14252887 29 17060070246087951198
14943859 89 13984666953549275792
14993402 34 16988840588162790932
16945 1 16845022293690361080
17834072 33 17968383450192063068
17862501 102 14836400332896327270
18186145 218 18259988175668090792
19026448 4 18261393394441151112
200 152 17632857507877067876
20279233 1 17967821535441856378
20645477 56 18113899364452569917
20645477 70 18271244920227223182
22485316 2 18114179735728161066
23175994 123 18202288004281246785
23402539 116 18408597059693723437
23557571 272 18259704505968535525
23559900 14 18411417349958157256
26918003 58 18413951689699930330
4072396 5 17274820194971351511
4990 188 17167582674383565330
58051976 100 18187085091516707111
633830 44 15936413363923868438
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
296.95
9.21
1.27
1.12
3.46
0.44
0
1.13
0.81
0.16
-0.2
-0.6
-0.12
0.59
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
602.716
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
173.1
Conformer
RMSD
7
2012.02.08
0.6
Diverse Conformer
ID List
6
2012.02.08
1
16
4
15
21
17
11
18
2
5
13
10
14
6
19
12
7
9
3
8
20
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
16
1 -0.65
10 -0.15
11 -0.15
12 -0.15
13 -0.15
15 0.66
2 -0.57
26 0.15
27 0.15
28 0.15
29 0.15
33 0.5
4 0.14
5 -0.14
6 -0.14
7 0.2
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.02.08
4
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
6
1 1 acceptor
1 14 hydrophobe
1 2 acceptor
3 1 2 15 anion
3 3 8 9 hydrophobe
6 5 6 10 11 12 13 rings
15
1
1
0
0
0
0
4
1
1