8576
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
8
8
8
8
8
8
8
8
8
8
8
8
7
7
7
7
7
7
7
6
6
6
6
6
6
6
6
6
6
6
6
1
1
1
1
1
1
-1
2
-1
3
-1
4
-1
9
-1
10
-1
14
1
15
1
16
1
17
1
18
1
19
1
1
2
3
4
5
6
7
8
9
10
11
12
13
13
13
14
15
16
17
18
19
20
20
21
21
22
23
24
25
26
26
27
27
28
28
29
29
14
15
16
17
14
15
16
17
18
19
18
19
20
21
32
22
23
24
25
30
31
22
24
23
25
26
27
28
29
30
33
31
34
30
35
31
36
1
1
1
1
2
2
2
2
1
1
2
2
1
1
1
1
1
1
1
1
1
2
1
2
1
1
1
2
2
2
1
2
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
0.0195
0.5719
-2.1361
1.4406
0.3585
-0.0402
-2.4757
2.0531
-5.1626
5.462
-6.0793
6.0059
-0.0386
-0.2928
0.6672
-2.3449
1.8852
-5.0768
5.1701
-1.3074
1.2644
-1.4274
1.612
-2.4364
2.2109
-2.6762
2.9061
-3.6852
3.5049
-3.8051
3.8525
-0.069
-2.7477
3.1563
-4.5533
4.2279
1.0383
0.059
-2.2462
-1.4193
2.1689
1.7359
-3.3768
-3.0962
2.4185
1.7896
0.7956
0.6299
-1.0971
1.3382
0.7254
-2.2937
-1.8702
1.3433
0.9841
-0.4832
-0.5771
0.7125
0.3198
-1.0738
-0.9568
1.3177
0.8371
-0.4686
-0.4395
0.7271
0.4575
-2.1125
2.2504
1.5359
-0.9459
-0.7485
2.5358
-3.1907
-2.4688
2.9361
0.6848
-1.9129
-0.6179
1.6585
1.1263
-1.2321
-0.0334
0.5507
-0.0808
1.3599
-2.1338
-1.2342
1.8549
0.4855
-0.3155
0.0618
-0.1392
0.77
-1.1493
-0.5059
0.8124
0.9105
-1.2078
-0.3654
0.7539
0.3427
-0.2561
-0.0699
1.4666
-2.0038
-0.8161
1.5063
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
0000218000000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
144.0558
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
112.172
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10863032 1 17917439709259718438
10906281 52 17131292215246516505
11578080 2 17903031725542294436
11640471 11 18335718125515509197
12011746 2 15913330182213490097
12236239 1 18335421283314514502
12403814 3 18186799154469850725
12788726 201 17560243505411432073
13140716 1 17168720763565920932
13583140 156 18114190761104414993
14294032 229 17988644061575388637
14840074 17 17386009494368693702
15324884 4 16056018281542892483
15840311 113 18116159866070918013
19319366 153 18333730191428958539
20511986 3 18335973225119407469
20600515 1 17845637175780379353
20691752 17 17970608887291081952
21033648 29 15769763680562753099
229495 10 18042669620912809684
23557571 272 17703800265801742422
23559900 14 17775015552876885934
283562 15 15586855807404932516
3472631 163 18343871021484279605
34934 24 18411140229371175329
4340502 62 17531541909951438147
474 4 17895202124952725096
59755656 520 17894916252362293010
70251023 43 17461720584893864234
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
532.67
9.89
2.55
2.28
0.02
1.63
0.34
-5.1
-0.36
-1.3
-0.23
0.77
0.49
-2.62
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1162.647
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
288.1
Conformer
RMSD
7
2009.12.11
1
Diverse Conformer
ID List
6
2010.05.05
1
2
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
36
1 -0.52
10 -0.52
11 -0.52
12 -0.52
13 -0.6
14 0.91
15 0.91
16 0.91
17 0.91
18 0.91
19 0.91
2 -0.52
20 0.1
21 0.1
22 0.13
23 0.13
24 0.13
25 0.13
26 -0.15
27 -0.15
28 -0.15
29 -0.15
3 -0.52
30 0.13
31 0.13
32 0.4
33 0.15
34 0.15
35 0.15
36 0.15
4 -0.52
5 -0.52
6 -0.52
7 -0.52
8 -0.52
9 -0.52
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
22
1 1 acceptor
1 1 anion
1 10 acceptor
1 10 anion
1 11 acceptor
1 12 acceptor
1 13 cation
1 13 donor
1 2 acceptor
1 2 anion
1 3 acceptor
1 3 anion
1 4 acceptor
1 4 anion
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 acceptor
1 9 anion
6 20 22 24 26 28 30 rings
6 21 23 25 27 29 31 rings
31
0
0
0
0
0
0
0
1
1