60396764
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5
10
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2
3
4
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11
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59
-3.015
3.7025
-1.8587
-4.0627
6.9051
-6.016
-1.7473
-3.2719
-4.6834
-2.3077
-3.6443
-4.669
-3.8577
5.9953
6.88
8.2691
4.5584
-4.4677
-2.4083
7.774
8.3216
-6.5733
-5.8511
-0.3607
2.3701
0.532
0.1122
1.8972
1.4775
-2.7187
-3.9739
-5.4997
-5.1005
-4.1262
-2.8808
-1.5313
-1.8069
6.1631
6.0947
5.8689
7.1836
8.929
8.6886
4.2747
4.4788
-3.8778
7.5949
8.8372
7.5618
7.7247
8.009
9.3569
-7.6548
-6.3483
-2.3251
0.2415
-0.573
2.5314
1.8401
-3.6057
-0.3225
1.747
-1.0092
0.2042
0.2996
0.6515
-1.3824
-2.1295
-2.507
-3.2148
0.2511
1.3703
-0.2168
-0.7454
0.3416
0.1222
2.6196
1.2858
-0.2805
1.3225
1.5312
2.7103
0.4035
-0.0846
0.8117
-0.2487
0.5677
-0.4928
-0.5725
-1.7521
-2.5337
-1.7997
-4.0988
-2.8745
-2.1713
-2.8699
0.2861
-1.2872
-0.829
-1.7519
0.7569
-0.6225
-0.3884
1.2109
3.5297
0.7699
-0.4186
-0.873
2.2207
0.8757
1.6514
1.5475
3.6734
0.3175
1.3204
-0.5729
0.9123
-1.0015
-0.4555
1.2456
-1.4159
-0.2097
-0.4975
-0.0865
0.6562
-1.3905
0.5058
-1.0302
0.7644
-0.1925
-0.2873
0.5575
-1.6128
0.0185
0.1942
-0.2723
-0.4039
-2.7499
1.1774
-0.0752
-0.1645
0.8065
1.1017
-0.1846
1.9453
-0.0371
2.0929
-1.8649
-2.1502
-0.1054
1.4645
1.1937
1.4746
-0.3345
-1.9333
1.514
0.7839
-2.0238
-1.2975
-0.7501
0.3325
-0.7319
0.0747
-0.3425
-3.0039
-2.5313
-3.6472
0.9851
2.126
1.3265
0.0106
-0.1504
1.4251
-1.0928
2.7244
-0.8468
2.9819
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
039994DC00000007
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
102.1502
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
50.747
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10 15 12901555637356052128
10165383 225 18273215262834598881
10411042 1 17977381961330240603
11135926 11 17894898612625776738
11200772 48 18408889550766143914
11524674 6 17632289073551363583
12082328 90 18260546745082255658
12655364 131 13613979755033918652
13757389 114 18410290282041977157
14856354 85 18410859867060137093
150020 25 18131638877119054492
15183329 4 16587745357001120062
15230672 131 18340202978107271430
15419008 91 18201706376406988928
15510794 2 17988924466746299782
15685185 35 16588891091030149428
20281389 69 13695588858870873380
21792965 131 14924221677066696673
21795232 338 18338520854201872411
23559900 14 17917421056042906520
24771293 8 17968373563805868300
249057 3 18411417319492842525
25269216 80 18189915252059326726
2838139 119 16370722643640371324
3610482 184 17967256386206995978
397830 11 17916009352159210752
4073 2 18412261749102699970
5265222 85 18343579672324708874
5758199 1 17604150337524125144
58083652 198 14836397052095604730
58902169 19 17894355480204886238
59755656 520 16877943836579098369
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
559.27
22.75
2.8
1.68
46.62
1.8
0.3
-5.93
6.17
-7.17
0.35
3.14
0.38
1.28
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1169.168
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
316
Conformer
RMSD
7
2012.05.21
1.2
Diverse Conformer
ID List
6
2012.05.21
7
72
60
1
31
91
85
3
30
89
75
86
9
77
52
18
45
73
83
68
84
71
15
53
6
70
25
58
74
63
28
22
49
80
47
43
78
79
59
69
44
24
50
64
20
61
11
19
88
46
48
62
65
16
35
57
87
67
54
39
82
26
40
56
10
8
13
81
38
17
32
76
66
51
2
41
27
42
5
12
33
14
23
36
4
21
55
90
34
29
37
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
35
1 -0.56
10 0.28
11 0.28
12 0.41
13 0.09
14 0.27
15 0.27
16 0.27
17 0.28
18 -0.15
19 0.54
2 -0.36
22 0.16
23 -0.15
24 0.12
25 0.08
26 -0.15
27 -0.15
28 -0.15
29 -0.15
3 -0.57
4 -0.84
46 0.15
5 -0.81
53 0.15
54 0.15
55 0.37
56 0.15
57 0.15
58 0.15
59 0.15
6 -0.62
7 -0.55
8 0.37
9 0.37
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.05.21
11.2
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
10
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 cation
1 5 cation
1 6 acceptor
1 7 donor
6 1 4 8 9 10 11 rings
6 24 25 26 27 28 29 rings
6 6 12 13 18 22 23 rings
29
0
0
0
0
0
0
0
1
2