51371466
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
38
8
8
8
7
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
1
1
1
1
1
2
2
3
3
4
4
4
5
5
5
6
6
7
7
7
8
8
8
9
9
10
10
10
11
11
11
12
12
12
13
13
14
14
15
16
16
6
35
15
37
17
38
5
8
22
6
7
18
9
19
10
20
21
11
12
23
13
14
24
25
26
30
31
32
27
28
29
15
33
16
34
17
17
36
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
1
1
1
1
1
1
1
1
1
1
1
1
2
1
2
1
1
5
4
7
6
18
2
1
6
1
9
5
19
2
1
2
5
10
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
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17
18
19
20
21
22
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27
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30
31
32
33
34
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36
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38
-0.8076
4.1354
4.7377
-2.9445
-1.6091
-0.5368
-1.3785
-3.9619
0.8733
-1.3693
-3.974
-5.3282
1.8703
1.1757
3.1699
2.4752
3.4723
-1.5364
-0.5908
-0.421
-2.1314
-2.9892
-3.7813
-0.5275
-1.2694
-2.2973
-5.622
-5.3221
-6.1001
-4.1297
-3.0572
-4.7958
1.6362
0.4179
-0.0781
2.6978
3.7441
4.7595
0.9354
-1.5082
0.794
-0.2403
-0.0752
-0.0939
-1.1831
0.2946
0.14
-2.5869
1.8166
-0.2887
-0.7998
1.2959
-0.5839
1.5117
0.5719
0.89
-1.0361
-1.0166
-1.1455
0.2311
0.0252
-2.7423
-3.3238
-2.8107
-0.0372
-1.3805
0.0981
2.1516
2.2827
2.2273
-1.7005
2.0471
0.9527
2.4178
-2.2399
1.6418
-1.9126
-0.5244
0.9118
-0.4288
0.1611
-0.957
1.2086
0.4585
-0.4582
0.6126
0.358
0.1093
-0.7194
0.2616
-0.2607
0.7204
0.4592
0.6702
-1.5147
1.7169
2.0029
-1.3319
1.5043
-0.0668
1.4171
0.0783
-0.9161
0.2016
0.7835
-0.6743
0.7291
0.9564
-1.2817
0.465
-2.5557
1.2776
-1.0318
1.388
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2010.09.21
030FDDCA00000002
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
30.5295
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
45.678
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
12236239 1 16559030506264962836
12251169 10 18261672670204715028
12500047 106 18338797917725046986
12507560 18 18340491053920260314
12592029 89 17274830129526295127
12633257 1 18115853243849310048
13544592 145 18337115579336072454
13581323 91 17167857565032908420
13583140 156 17489021694613021547
13675066 3 18409736153434000897
14115302 16 18187378626930169398
15375358 24 18341895207863210282
15375462 189 15068619417797291760
16752209 62 16515670131515813237
18186145 218 18409727327281534381
192875 21 14908183040479692114
19422 9 13767921291201093284
200 152 17275385400093657643
20279233 1 18411423942390006538
20645477 70 17775291525942740918
20832881 197 17979929206546378938
21501502 16 17898574434420575356
23048698 100 16845294942978789850
23402539 116 18340761633340283775
23559900 14 18341617018700134690
265663 24 17989486316750217279
3286 77 18413107251684339021
351380 180 18343582945601485049
5104073 3 18273217465266481931
57426455 114 18335701662963834115
59755656 215 18188210893377702399
69090 78 18412261766119129583
8272917 22 17775294832698248150
9709674 26 18342180019771443239
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
327.26
9.12
1.83
1.11
2.67
0.58
-0.23
-1.3
1.5
0.29
0.4
-0.06
-0.05
0.78
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
659.868
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
193.3
Conformer
RMSD
7
2010.09.21
0.6
Diverse Conformer
ID List
6
2012.02.08
2
16
9
26
34
31
45
55
14
37
51
53
7
49
27
35
41
30
11
46
8
54
42
29
23
36
52
32
48
12
38
24
33
15
43
13
44
50
19
39
28
21
3
5
1
18
47
6
25
20
10
17
22
40
4
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
20
1 -0.68
13 -0.15
14 -0.15
15 0.08
16 -0.15
17 0.08
2 -0.53
22 0.36
3 -0.53
33 0.15
34 0.15
35 0.4
36 0.15
37 0.45
38 0.45
4 -0.9
5 0.27
6 0.42
8 0.27
9 -0.14
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
2012.02.08
9
1 1 acceptor
1 1 donor
1 10 hydrophobe
1 2 donor
1 3 donor
1 4 cation
1 4 donor
3 8 11 12 hydrophobe
6 9 13 14 15 16 17 rings
17
2
2
0
0
0
0
0
1
10