25425344
1
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53
16
8
8
8
8
8
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6
6
6
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6
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6
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
3
-1
1
1
2
2
3
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33
33
9
12
15
16
31
31
32
33
32
9
13
9
11
14
11
18
19
34
13
22
23
31
35
36
20
21
17
37
38
24
25
20
39
21
40
41
42
26
43
27
44
29
45
30
46
27
47
48
29
30
32
49
50
51
52
53
1
1
1
1
1
2
1
1
2
2
1
1
2
1
1
2
1
1
1
2
2
1
1
1
2
1
1
1
1
2
1
1
1
2
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1
1
1
1
1
1
1
1
2
1
2
1
1
2
1
1
1
1
1
1
1
8
9
14
11
34
10
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
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25
26
27
28
29
30
31
32
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34
35
36
37
38
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41
42
43
44
45
46
47
48
49
50
51
52
53
-5.7
2.8479
-3.8136
-1.5788
9.7373
9.7522
-5.9078
-3.6402
-5.0464
-1.2782
-2.7386
-7.2891
-7.1985
-3.0361
1.4949
3.5294
4.9968
-0.6195
-0.5505
0.7671
0.8362
-8.5267
-8.3903
5.5852
5.7722
-9.6908
-9.6258
7.7246
6.9491
7.136
-2.786
9.1467
11.1414
-3.0706
-3.7341
-2.1246
3.3968
3.1623
-1.1731
-1.0507
1.2748
1.3354
-8.5851
-8.3511
4.9935
5.3233
-10.6591
-10.5419
7.3875
7.6999
11.462
11.6924
11.3426
-1.1103
-0.5512
2.5932
2.57
-0.9439
1.3302
0.4023
-0.0593
-0.1656
-0.9051
-1.0311
-0.7462
0.0785
1.2121
-0.667
0.011
0.0837
-1.3274
-0.3637
-1.2082
-0.2447
-1.1602
0.5023
1.3099
-1.0755
-0.7267
0.0938
0.2179
1.3771
-1.0084
2.2293
0.2881
-1.0052
-1.9765
1.6542
1.0189
-0.6145
1.0246
-1.7517
-0.0339
-1.5388
0.1809
-1.8008
1.1436
2.2211
-2.0361
-1.0358
0.4212
2.3424
-1.9364
-2.0458
-0.397
-0.6682
1.0837
-0.251
0.8496
0.363
-0.2282
-0.5848
-0.9949
-0.2734
-0.1834
0.0315
0.1318
0.5224
-0.603
-0.9
-0.1585
0.8696
0.5646
-1.1232
1.0912
-1.2183
0.9963
1.0407
-1.2301
0.2552
0.5891
0.4012
-0.7195
-0.005
-0.0295
0.3041
0.2104
-0.3014
-0.5002
0.5521
-1.6221
-1.4739
1.7624
1.0766
-1.9573
1.9988
-2.1202
1.8598
1.9153
-2.1062
0.2296
0.8279
0.7862
-1.2036
-0.2685
0.335
-0.4027
0.2233
-1.5214
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
0183F5C000000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
104.6309
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
50.875
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10 15 18335137600772450303
10050765 1 18123469372085034475
10076449 9 17918274251053540313
10165383 225 17132115741208547479
106641 1 16588022428692236399
10674148 151 12967126112056963567
11135926 11 13901904475649128676
11315181 36 18186239520573800561
12013929 94 18113621222956472707
12498461 61 7997963562347017321
12522641 33 18334855000361931603
12643181 29 8286196150174361977
12664476 115 18410288125836486416
14118638 360 18272652294635762858
14251764 46 17846499235830624498
150020 25 18187362147214579193
15183329 4 18343299259064477840
15247644 1 16702302360232680558
15347591 1 18119243961504779363
15510794 2 17967253087688223098
15840311 113 17894916274137901404
18335252 98 18342460326448328254
19611394 137 18262247740698271243
19841028 212 17095514046422187506
20105231 36 18343020012374622491
21362267 2 18189321511623030460
21362267 313 15647879441037737096
21792961 116 18060421292093996114
22224240 67 15936406745316053139
232437 2 18333449850186443891
24771293 8 17917718985798736041
3092352 35 18060137652032327286
335352 9 17132114667297671370
335507 130 17846497024049139572
33684 2 15626506094677230414
4017518 198 16917065577947468551
4325135 7 17989767800169188869
59521270 166 10735888257307845867
6523845 18 16773792593237553705
6691757 9 13551479125351554393
67123 10 17821446867554827370
9663363 56 18411136936513283231
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
648.65
38.37
1.71
1.07
39.54
1.06
-0.04
-3.46
-4.16
-0.27
0.2
-1.06
-0.09
0.84
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1405.248
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
355.4
Conformer
RMSD
7
2009.12.11
1
Diverse Conformer
ID List
6
2012.02.08
1
39
50
44
51
27
25
53
23
26
7
30
21
38
59
28
45
33
15
18
35
6
42
56
52
22
48
37
40
54
34
60
47
31
58
14
29
16
11
46
49
55
24
9
36
5
13
3
32
10
8
20
57
43
4
17
19
12
41
2
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
46
1 -0.08
10 0.03
11 -0.18
12 0.04
13 0.23
14 0.03
15 0.08
16 0.42
17 -0.14
18 -0.15
19 -0.15
2 -0.36
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 -0.15
27 -0.15
28 0.09
29 -0.15
3 -0.9
30 -0.15
31 0.91
32 0.63
33 0.28
34 0.15
39 0.15
4 -0.9
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
45 0.15
46 0.15
47 0.15
48 0.15
49 0.15
5 -0.43
50 0.15
6 -0.57
7 -0.57
8 -0.09
9 0.33
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
9
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
10
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 6 acceptor
1 7 acceptor
3 3 4 31 anion
5 1 7 9 12 13 rings
6 10 15 18 19 20 21 rings
6 12 13 22 23 26 27 rings
6 17 24 25 28 29 30 rings
33
0
0
0
1
1
0
0
1
1