44622866
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45
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53
54
55
31
32
31
56
57
58
59
60
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1
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2
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2
5
10
1
2
3
4
5
6
7
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9
10
11
12
13
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15
16
17
18
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60
-2.6131
-5.6127
-7.2189
-1.4095
-0.2821
1.7835
3.8369
-4.6808
6.7794
-0.1631
-0.5227
0.3968
-1.3284
-1.6692
-0.2974
1.7835
-1.7822
2.4238
0.4361
4.5975
-4.3333
6.0676
-6.7369
-6.0591
-8.1877
6.6118
-6.6724
-8.8538
8.1006
7.9744
8.7401
8.8911
-0.1586
0.7818
0.3918
-0.7649
-2.2799
-1.1821
-1.7757
-2.6218
2.3097
-2.1322
-2.0958
-0.0451
4.2888
4.425
4.3278
-8.3919
-8.6735
6.0057
-5.928
-7.4685
-8.7472
-9.9228
-8.4111
8.4385
9.8038
9.6803
8.2542
9.3458
0.7755
0.7451
0.1005
-4.0613
-1.4886
2.1521
0.9789
1.0303
-0.1997
-2.3054
-2.2402
-0.2689
-3.2857
-3.223
0.9213
-0.2499
0.9623
0.9755
2.0942
-0.2125
0.8665
0.1011
0.9236
1.0631
0.9123
0.6694
1.241
-0.4166
0.0843
0.947
0.6521
-0.2444
-1.6755
-2.8612
-2.7869
-1.5706
-2.7645
-3.9736
-3.8647
-2.6996
-1.1871
0.1864
1.9175
3.0568
1.8839
-0.9218
-0.7145
1.1217
1.7185
0.8957
1.5979
1.9916
-0.6336
-0.3792
-1.2476
1.3925
0.8644
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0.6611
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-1.9025
2.439
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0.2301
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0.4918
0.8199
-1.2439
1.2082
0.0575
-1.3212
0.9999
0.2454
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0.3608
0.0479
0.3243
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-0.6197
0.5734
-0.8941
-1.4299
1.9054
-0.5227
0.7809
-1.432
-0.3094
2.0032
-2.1409
-1.2103
1.4695
2.0413
-1.4821
-2.16
1.8802
0.8527
-0.1851
1.0502
0.7991
0.4682
0.0124
0.568
-1.1895
-1.9514
-0.3309
-2.3006
2.6248
1.8686
0.5445
-0.7553
-1.0821
-2.3067
-0.2991
1.7642
2.7766
2.4174
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2010.01.21
02A8E41200000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
85.4268
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
55.821
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
10050765 1 18122064200488341324
10165383 225 18343586252815785669
102385 1 17832710067059324420
10674148 151 17458068165926571212
11135926 11 18408882971471643377
11421498 54 17531245132375477875
11578080 2 17533794705902254000
11991303 11 18130504137436871743
12838862 33 18335998527124955180
13540713 4 18046069250942365240
14674994 50 16154564056087806486
14937079 2 18409165472667249424
15064986 266 17489297526941669506
15183329 4 18334858324924334644
15849732 13 17489868241531142348
19841028 212 14924213981086727548
22311459 1 18409730673377945828
23559900 14 18189060811592481896
23576562 1 18129656370668736781
249057 3 18412825759728635100
3178227 256 18342165683397443361
335352 9 18409449167935459860
3383291 50 18113620049675929126
3552219 110 6699809795572062346
5758199 1 18113615720306157313
6371380 46 18334017168327125896
6523845 18 18411710880712979941
6669772 16 18340485672337762062
6691757 9 18187635890975993578
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
628.2
28.14
2.76
1.64
20.77
3.91
-0.34
-10.99
-2.22
-2.13
0.14
-0.95
0.07
-0.85
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1303.55
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
361.5
Conformer
RMSD
7
2010.01.21
1
Diverse Conformer
ID List
6
2012.02.08
1
53
38
111
126
55
125
109
90
72
35
7
129
119
76
80
130
22
51
11
112
59
123
100
113
117
87
54
88
110
103
79
5
95
104
115
32
128
66
114
94
70
56
93
122
105
52
85
75
65
106
69
29
44
127
82
13
84
86
67
131
47
107
50
16
98
71
118
39
108
9
36
68
74
77
31
91
25
57
6
45
102
63
23
60
17
89
19
92
28
15
34
120
48
64
101
83
43
12
116
49
26
96
46
41
97
27
24
2
42
14
40
73
81
18
78
8
58
20
62
121
33
37
3
61
10
124
21
30
99
4
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
37
1 -0.29
10 0.37
11 0.37
12 0.1
13 0.28
14 0.28
15 -0.14
16 -0.15
17 0.37
18 0.41
19 0.16
2 -0.08
20 0.51
21 0.43
22 0.17
23 -0.14
24 0.05
25 0.18
26 -0.15
27 0.52
29 0.17
3 -0.34
30 -0.15
31 -0.15
32 0.14
4 -0.56
41 0.15
44 0.15
45 0.4
5 -0.84
50 0.15
56 0.15
57 0.15
6 -0.62
7 -0.87
8 -0.57
9 -0.62
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
10.2
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
11
1 28 hydrophobe
1 4 acceptor
1 5 cation
1 7 donor
1 8 acceptor
1 9 acceptor
3 6 7 18 cation
5 2 8 21 23 24 rings
6 4 5 10 11 13 14 rings
6 6 12 15 16 18 19 rings
6 9 22 26 29 30 31 rings
32
0
0
0
0
0
0
0
1
2