5918804
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
8
8
8
8
8
7
7
7
6
6
6
6
6
6
6
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
4
-1
8
1
1
2
2
3
4
5
6
6
6
7
8
9
9
10
10
11
11
11
12
13
13
14
14
15
15
16
16
17
18
19
20
19
21
30
21
8
8
7
9
26
10
15
13
14
12
16
12
19
21
22
17
23
18
24
17
18
20
25
27
28
20
29
2
1
1
2
1
2
1
1
1
2
1
2
1
1
1
2
1
1
1
1
1
2
1
2
1
2
1
1
1
1
1
7
-1
6
10
16
12
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
-5.3099
-5.9099
-5.0054
6.767
6.2424
0.5479
-0.3827
5.9231
1.8906
-1.5593
-3.9299
-2.7051
2.8526
2.275
4.5651
-1.8286
4.1866
3.6091
-4.193
-3.0503
-4.985
-2.4885
2.571
1.5577
-1.0468
0.3618
4.9038
3.8676
-3.2375
-6.6357
1.4641
-1.0408
-2.358
0.4648
-1.6481
0.7198
-0.2511
-0.4636
0.4242
0.1736
-0.3529
-0.7673
1.4385
-0.8867
-0.1647
1.5881
1.1448
-1.1806
1.0666
2.0011
-1.3718
-1.8029
2.4634
-1.703
2.3371
1.6203
1.9614
-2.2118
3.0384
-1.6991
-0.6683
-0.9673
0.6689
-0.3923
-0.6741
0.7266
0.7181
-0.4103
0.4427
0.3827
-0.019
0.3232
0.4558
0.1449
-0.1229
0.0469
0.1735
-0.1373
-0.354
-0.2946
-0.0431
0.5679
0.6847
0.1243
0.0363
1.153
0.1936
-0.3641
-0.5498
-1.0152
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
005A505400000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
72.8026
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
61.379
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10595046 47 18334296453123618876
11089746 13 14129059248730872126
11315181 36 18131071528038090177
11524674 6 16415479372355650495
12107183 9 17542498340947222496
12166972 35 18114186362620476220
12236239 1 17821727226245989218
12616971 3 14620790526648388696
13167823 11 18412260631725296658
13288520 33 18413388752852813901
13668630 136 17346601880536953710
14251718 22 18408605864086380060
14350574 20 18343303686474282864
14528608 73 18186523215684697180
15183329 4 18260547775926842330
15196674 1 18410572898604177937
15348495 7 9006763286028479374
15788980 27 17703785916558774836
15961568 22 17677612132781805812
17844677 252 18341618135054404945
1813 80 14620798214687386544
18681886 176 18412541038057010704
18927931 339 18334018306994631899
19489759 90 17967813851381295427
200 152 17918274242500470248
20645477 70 18202286892459509182
21054139 6 18040151842428163138
21150785 3 16950285147630130538
21267235 1 18334860563219266235
21623969 137 17418098719434287606
21709351 56 18334572451515952148
221357 26 18412259545140983264
22393880 68 18335978679859397946
2297311 6 18409731777068126129
23402539 116 18260545619299313253
23522609 53 17985016848685532617
23557571 272 18411704283353030141
23559900 14 18411974775972017937
29717793 49 17704076162233360764
3004659 81 18408601453249964752
335352 9 18408880742853355925
3545911 37 18335138665934759241
4073 2 18187370930137973490
4214541 1 18410573972614936345
5104073 3 18413666902870892625
542803 24 16370725920120188608
59755656 215 18408884018705763518
59755656 520 16153714202144769769
7062679 117 18334858324950467683
7495541 125 17917990615834899632
77779 3 18410572877197874273
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
387.88
16.45
1.91
0.77
9.29
0.06
0
4.63
4.01
-1.71
0.03
-0.18
0.04
0.92
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
838.32
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
211.6
Conformer
RMSD
7
2009.12.11
0.6
Diverse Conformer
ID List
6
2010.05.05
1
4
2
3
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
30
1 -0.57
10 0.42
11 0.03
12 -0.14
13 -0.15
14 -0.15
15 0.13
16 -0.14
17 -0.15
18 -0.15
19 0.54
2 -0.65
20 -0.14
21 0.71
22 0.15
23 0.15
24 0.15
25 0.15
26 0.4
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.5
4 -0.52
5 -0.52
6 -0.46
7 -0.49
8 0.91
9 0.1
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
4
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
12
1 1 acceptor
1 11 anion
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 4 anion
1 5 acceptor
1 6 donor
1 7 acceptor
3 2 3 21 anion
6 10 11 12 16 19 20 rings
6 9 13 14 15 17 18 rings
21
0
0
0
1
1
0
0
1
4