69146723
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-6.086
4.1126
2.7774
8.3273
0.0772
-2.0126
-1.9645
-4.0676
-3.9041
6.2992
6.3731
6.9263
7.8003
8.3351
4.8588
9.6717
2.7766
2.1152
2.0831
0.7277
0.0707
0.761
-1.2829
-1.2334
2.0218
-3.3709
-5.4244
-5.7464
-6.4372
-7.0811
-3.0604
-4.6845
-7.7719
-8.0938
-3.8933
6.8776
6.0236
5.7132
6.3117
6.9721
8.4425
7.7829
8.7101
9.0038
4.832
4.473
9.6586
10.3839
10.0462
2.5758
0.2152
-1.463
-1.752
1.6414
1.2308
2.7083
-3.5119
-7.35
-2.238
-2.6463
-5.1104
-4.0529
-4.0616
-8.5733
-9.133
-4.7245
-4.3183
-3.2821
0.5109
-0.7
1.7232
0.8851
-2.7368
0.8095
-1.4671
-0.2056
2.1722
-1.1562
0.1644
-0.9793
0.7149
-0.3904
-1.6491
1.4601
-0.5886
0.6238
-1.7091
-1.6486
-0.4185
0.7127
-0.3971
-2.5871
2.9259
0.9867
-0.4143
-0.9194
-0.1176
-1.1279
3.3361
-1.2462
-0.3261
-0.8313
4.5909
-1.9117
0.0147
0.9162
-0.3175
-1.9465
0.0455
1.6833
-0.2334
-1.1141
-2.6147
-1.7787
2.4351
0.8129
1.6337
-2.6738
1.6374
1.6316
-3.4674
3.2756
2.8245
3.6964
-1.0378
-1.5212
3.3733
3.3236
-1.552
-0.3723
-2.0716
-0.0999
-0.9937
4.6037
4.6505
5.4828
-2.2609
0.5638
0.8809
0.2774
-0.9625
-0.532
-1.1238
-0.1178
-0.203
-0.2836
-1.0574
1.1034
-1.0832
1.0062
-0.1756
0.2376
0.2665
0.4268
-0.2003
-0.5149
-0.3487
0.12
-0.6734
-1.2426
1.0156
-0.3127
0.2219
1.4817
-0.6902
1.8293
-0.4336
2.4812
-0.3426
0.9173
-0.2708
-0.8324
-2.086
-0.6055
1.7272
1.6181
-1.6709
-1.5982
2.025
0.5215
0.3432
-1.1954
-0.2622
-0.287
1.2526
-0.3024
0.2531
-0.7515
-1.6023
0.0497
1.7666
1.3822
0.0567
2.8061
0.2904
-1.4486
3.443
2.6732
2.121
-1.0414
1.1879
-0.9837
0.7367
-0.4394
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
041F186300000005
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
132.4001
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
55.901
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10 15 18408040719415661914
10369192 42 16845574197515307869
11007060 377 18335709303789892178
11315181 36 17967254187700321709
12107698 1 18260832600687997617
13383668 251 17916287502108612624
13540713 4 17983304725130065079
13560911 43 18410572885645664017
13811026 1 18260829267967598386
13914758 101 13686304569485000522
14118638 360 18410575042214559482
14150022 121 18272097046471794529
14251764 18 17418092122406763802
14849402 71 17989488562717810160
15131766 46 12965686921179620346
15183329 4 18273210907278525908
15461852 350 14908179785053003215
17686467 74 17967532384900204245
18608769 82 18411982493975533559
19611394 137 18041852843019712153
21792961 116 18410293567586378662
22311459 1 18343300370802072694
24771750 20 18195813097251125284
249057 25 17240780457748041908
249057 3 18130786806551088326
3178227 256 18411706495076655890
335352 9 18201432614399659894
3418910 222 18187660097501935972
350125 39 18413387631381098693
4073 2 18190462662857285795
4149490 64 15937277619424738641
5758199 1 17632298964587135215
70634741 139 17676486130000618133
9962374 69 18270671086631027143
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
680.53
27.18
3.11
1.51
31.39
3.64
0.24
0.65
4.65
-2.45
-0.21
-2.17
-0.46
1.67
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1439.371
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
382.1
Conformer
RMSD
7
2012.05.21
1
Diverse Conformer
ID List
6
2012.05.21
5
75
19
120
60
54
131
74
41
104
98
25
85
110
137
94
47
95
6
58
97
80
34
92
115
46
127
48
77
122
45
43
99
121
125
39
126
67
21
26
14
113
132
118
79
130
52
87
119
91
15
64
102
109
73
111
62
133
116
71
42
35
123
93
57
81
51
16
38
40
33
76
114
112
128
90
50
13
107
37
10
20
124
66
53
129
101
70
9
32
12
63
134
11
29
78
89
96
27
31
135
84
86
117
82
68
83
59
106
17
56
61
49
28
105
24
44
7
100
23
136
69
108
8
4
30
36
72
55
22
103
65
18
88
3
2
1
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
38
1 -0.18
13 0.27
14 0.27
15 0.28
16 0.27
17 0.08
18 0.08
19 -0.15
2 -0.36
20 0.31
22 -0.15
23 0.41
24 0.47
25 0.28
26 0.55
27 0.1
28 -0.14
29 0.18
3 -0.36
30 -0.15
31 0.25
32 0.14
33 -0.15
34 -0.15
4 -0.81
5 -0.62
50 0.15
51 0.15
52 0.4
53 0.15
57 0.4
58 0.15
6 -0.55
64 0.15
65 0.15
7 -0.62
8 -0.55
9 -0.7
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.05.21
10.2
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
11
1 2 acceptor
1 3 acceptor
1 4 cation
1 6 donor
1 8 donor
3 5 7 24 cation
4 6 8 9 26 cation
6 17 18 19 20 21 22 rings
6 27 28 29 30 33 34 rings
6 4 10 11 12 13 14 rings
6 5 7 20 21 23 24 rings
35
0
0
0
0
0
0
0
1
7