60604934
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-1.7326
2.7552
-4.0409
-5.9284
1.5421
3.7778
-0.4855
0.7906
0.9155
-0.6258
-0.2612
-1.6121
-1.6134
2.9048
3.747
3.9498
4.3246
4.7301
5.1046
5.3074
4.9473
2.7828
1.6999
0.3455
-1.6082
-2.7216
-0.1568
-2.8501
-3.6688
-3.9259
-4.8732
-4.7447
-3.0303
-5.7456
1.3193
0.746
0.6325
1.6446
-0.9746
-0.6132
-0.0375
-0.3598
-2.6264
-1.426
-2.0778
-2.2698
2.895
3.4242
3.5139
4.1741
5.5535
5.916
5.1992
5.7854
3.7145
1.618
2.0072
0.3088
-2.0907
-3.6131
-5.4762
-3.279
-2.0455
-3.0282
-6.6851
-5.4897
-4.9639
-3.4724
-2.2809
0.6575
1.1003
2.2666
-2.3686
-2.3364
2.601
2.7407
2.0231
1.8607
2.2336
2.7305
2.8003
1.9972
0.6355
2.6149
-0.1085
1.871
0.5092
-1.5644
-2.6518
-3.5037
-3.3125
-2.3306
-1.4447
-4.0321
-0.8112
-1.2225
0.0447
0.2669
-0.3668
0.3768
2.4766
2.1987
3.6894
3.7991
2.6614
2.1558
0.9436
0.8101
1.9003
2.6004
3.8114
3.0074
1.3595
3.8653
2.7436
0.1646
3.6746
2.3518
-0.0582
-1.74
-1.944
-2.7124
-3.2764
-4.5528
-4.8333
-1.0173
-1.6608
-0.193
0.9489
0.7224
-0.6802
3.002
2.5909
2.9185
-1.6178
-1.3482
2.5866
0.5947
-1.1122
0.7315
0.341
0.1035
-2.3537
0.1849
-2.7742
-2.1736
-0.7341
-1.0038
-0.0485
-0.2727
1.0608
0.6124
1.9461
1.7218
0.3733
-0.1775
0.4563
-0.1734
-0.3427
-0.0973
-1.2373
1.1387
-1.0967
1.3754
0.376
-0.86
3.5533
0.2675
0.9764
0.2451
-2.2951
-3.171
1.217
-0.0012
-2.5439
-3.8669
-0.3354
-0.7183
-2.7974
-2.2532
-0.7354
-1.9706
-1.1489
1.2488
2.8104
2.4209
-0.6795
0.9685
1.6851
1.5263
0.3704
-1.7937
1.8858
-2.0883
-1.6446
4.4533
3.2211
3.8405
0.4591
-0.7908
0.8933
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
039CC20600000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
92.1974
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
50.752
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10439779 11 18054211401049952490
11513181 2 18060423512334139142
12422481 6 18187650176211396745
12633257 1 18339642355893554308
13122387 1 17328852211359361230
14279260 333 16806703137554225544
14725015 67 17971467399423690371
14840074 17 18333735736210170244
15001296 14 18337383941545091368
16112460 7 18267580398480408232
16120349 306 18341889735895579395
161222 619 16826440212348103777
20511986 3 17917418835428730353
20764821 26 18263624260921820342
21796203 349 17896907502253930360
21857420 4 13500176672454655980
245318 6 18339655523820126415
25265897 201 17486803979786716966
338550 245 18335421266187691940
4112364 45 17628096516242053441
463206 1 18338229496230963448
550186 83 17603853508281897984
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
671
11.95
5.31
2.4
0.4
3.3
-0.7
-4.77
-6.36
1.68
2.32
-1.35
-1.35
-0.57
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1408.764
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
379.7
Conformer
RMSD
7
2012.05.21
1.6
Diverse Conformer
ID List
6
2012.05.21
1
47
2
95
15
113
28
54
36
45
33
26
60
92
111
20
66
68
65
6
37
82
120
81
98
108
58
55
52
46
29
89
109
44
79
70
77
31
12
9
24
100
17
71
114
21
10
23
88
64
11
69
5
93
87
61
40
75
122
86
18
74
104
83
102
73
57
19
91
30
27
110
48
62
34
49
117
35
3
115
14
56
51
123
42
59
84
105
121
53
116
22
99
106
94
67
72
8
43
16
41
90
107
119
80
76
32
96
7
85
25
50
78
4
101
63
118
39
97
112
38
13
103
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
39
1 -0.08
14 0.41
15 -0.14
16 -0.15
17 -0.15
18 -0.14
19 -0.15
2 -0.57
20 -0.15
21 0.44
22 0.57
23 0.24
24 0.05
25 0.33
26 0.05
27 -0.11
28 -0.15
29 -0.15
3 -0.36
30 0.08
31 0.08
32 -0.15
33 0.28
34 0.28
4 -0.36
49 0.15
5 -0.81
50 0.15
51 0.15
52 0.15
55 0.37
58 0.15
59 0.15
6 -0.73
60 0.15
61 0.15
7 -0.57
8 0.27
9 0.27
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.05.21
11.4
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
10
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 cation
1 6 donor
1 7 acceptor
5 1 7 24 25 27 rings
6 15 16 17 18 19 20 rings
6 26 28 29 30 31 32 rings
7 5 8 9 10 11 12 13 rings
34
0
0
0
0
0
0
0
1
2