60210723
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
7
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
1
1
1
2
2
3
3
3
4
4
5
5
6
7
7
8
8
9
9
10
10
11
12
12
13
13
14
14
15
15
16
17
3
11
6
11
4
5
6
7
9
8
10
18
12
19
13
20
14
21
15
22
23
17
24
16
25
17
26
16
27
29
28
1
2
2
1
1
1
1
2
1
2
1
1
1
1
1
1
2
1
2
1
1
2
1
2
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
-0.0006
0.0008
0.0025
-1.2315
1.232
-0.0011
-1.8087
1.8087
-1.8084
1.8084
0.0008
-2.9628
2.962
-2.9624
2.9616
3.5383
-3.5396
-0.0027
-1.3743
1.3823
-1.3813
1.3744
0.0006
-3.4109
3.408
-3.4085
3.4092
-4.437
4.435
1.7269
3.0081
0.7697
-0.0674
-0.0662
1.7858
-0.5057
-0.4116
-0.4118
-0.505
2.9133
-1.2886
-1.1959
-1.1947
-1.2891
-1.6346
-1.6332
1.5206
-0.2592
-0.1159
-0.117
-0.2579
3.8232
-1.6322
-1.4703
-1.4686
-1.633
-2.2445
-2.2469
1.2022
-0.6756
0.0476
0.0153
0.015
-1.0772
1.2071
-1.2071
-1.2069
1.2069
0.6855
1.1767
-1.2374
-1.2376
1.1767
-0.0454
-0.0457
-2.1425
2.1721
-2.1598
-2.1595
2.1719
1.3036
2.1044
-2.1889
-2.1893
2.1046
-0.0697
-0.0689
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
0396BE2300000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
50.3551
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
25.373
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1 1 17761769971966862037
10618630 7 18412266099419455918
11101153 10 13504755889762413325
11322862 65 17623302575785436901
11578080 2 18410285913127079756
12202030 40 17750800050442014251
12251169 10 15554447400779716479
12326174 3 18122061167671471265
12363563 72 18410002239116122327
12553582 1 18410584980268365538
12707595 3 18334577992245608443
13538477 17 17970640575475148624
13681431 1 18337390564247901300
14181834 199 18054211396195887157
14817 1 13630887821275702261
15906896 17 17901955136265428577
16752209 62 17900813860507515557
16945 1 16081087082189152814
1813 80 18271259273469596366
18186145 218 11097850757525353586
200 152 17676493822012933402
20361792 2 18411982476863956927
20559304 39 17344640455172922299
20645477 70 18122055679436990487
20711985 344 18193553376493560464
21296965 67 18410853265584593855
21524375 3 17114096669226170344
21731516 1 18411143536469892247
22112679 90 18196402288499383992
23402539 116 18335990783515347814
23419403 2 17758349215494766524
23557571 272 18268983207712953248
23559900 14 18044632253959339962
2748010 2 18340185449785904588
576247 118 18411422808133433935
6049 1 17749947912072137951
7364860 26 18053948630096782593
81228 2 18195525891785195465
9981440 41 16551384326728845098
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
339.89
5.22
2.65
1.5
0.01
2.69
0.01
-5.2
0.1
0
-0.07
0
-0.18
0
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
757.281
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
179.9
Conformer
RMSD
7
2012.05.21
0.6
Diverse Conformer
ID List
6
2012.05.21
1
4
2
5
3
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
29
1 -0.7
10 -0.15
11 0.6
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.06
19 0.15
2 -0.66
20 0.15
21 0.15
22 0.15
23 0.06
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 0.59
4 -0.14
5 -0.14
6 0.33
7 -0.15
8 -0.15
9 -0.15
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.05.21
2.2
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
5
1 2 acceptor
3 1 2 11 cation
5 1 2 3 6 11 rings
6 4 7 9 12 14 17 rings
6 5 8 10 13 15 16 rings
17
0
0
0
0
0
0
0
1
1