60542126
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41
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1
2
5
10
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-3.0899
1.6348
-4.9861
3.119
5.6909
-3.13
0.0833
-3.854
-3.0649
-4.2106
-1.8465
-2.9903
-2.2281
-3.7673
-2.7863
-2.9537
-2.1934
-0.7093
-0.0481
1.3369
2.458
2.2506
3.7487
3.3339
4.6246
4.832
1.7698
6.9763
-4.7898
-4.9372
-4.6966
-2.74
-3.7243
-2.32
-3.3106
-1.3687
-1.1031
-2.8478
-1.3249
-2.1192
-1.753
-3.9658
-2.7827
-2.2379
-2.5538
-2.424
-0.4555
1.2296
3.975
5.8051
1.7852
1.1532
1.3456
7.7053
7.2491
7.0483
2.9173
3.5269
0.5116
-2.3003
-1.5035
-0.7528
1.4666
-1.9117
-3.199
-1.7705
-3.3339
-1.9077
-3.2012
0.3751
1.4627
1.846
2.3599
2.5648
3.7681
1.8552
0.986
-0.2532
1.3857
-1.0927
-0.6929
0.5464
-2.6331
-1.0195
-1.9655
-2.5486
-0.8059
-3.2402
-4.061
-1.0523
-1.8833
-4.3057
-2.5696
-4.0574
-3.2338
-0.7477
1.1279
2.2066
0.9731
2.6205
2.948
1.3157
4.7469
-0.519
2.3238
0.919
-3.6233
-2.718
-1.9421
-1.7898
-0.1142
-0.8838
0.4304
-0.8075
1.1631
1.1677
0.4775
0.5795
-0.633
0.1064
0.3679
-1.3773
-0.5455
-2.2877
-2.0166
1.0741
1.4865
2.9511
-1.0353
-0.9048
-1.0337
-0.5598
-0.2907
0.3152
-0.6369
0.5751
0.229
-0.3769
1.4895
0.0926
0.6767
-1.644
-1.5667
1.4145
0.205
-2.1419
-3.3355
-0.3767
-0.2926
-2.3105
-2.6362
0.4837
1.356
3.1684
3.5914
3.2473
-1.8871
-1.2643
-1.2438
0.5692
-1.1345
-0.6778
1.9568
0.5892
2.2259
0.3653
0.6456
-0.9919
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
039BCCAE00000002
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
68.1683
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
45.676
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10483366 6 18192407742341173925
10622 236 18126558157777086823
11014199 57 18193838373412688154
11552529 35 18059851774734639296
11621639 254 17242201057647919724
12422481 6 17847064355386434230
12539773 59 18271818921225955715
12553582 1 18260258659728474002
12633257 1 17488482887150884353
12788726 201 17844265127619967985
13009979 54 18129101297838049807
14068700 675 18130493237020234469
14114206 34 17095516262630663732
14117953 113 18339082580110823645
14279260 333 18040988489779618906
14674994 50 17987492919333209173
14950920 106 17918275342218405040
15403338 16 18120653797879951591
15537594 2 18262536864932770068
17492 89 18047758388476013851
19311894 1 18263922301577913482
20554085 129 16915679003632311625
20764821 26 18124032325779964606
208703 8 18334576884038609923
21796203 349 17755343112197544656
229767 44 18341621382244534667
35225 105 17703500013797576183
4017518 198 17986393291556790695
4573279 73 18262808496873333884
46194498 28 16735227373660375727
463206 1 18261118503522607424
484985 159 18335408050694550959
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
556.36
11.7
5.15
1.86
14.02
0.49
0.42
-6.27
1.87
-3.17
-1.33
-2.34
-0.08
-3.41
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1135.19
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
326.1
Conformer
RMSD
7
2012.05.21
1.2
Diverse Conformer
ID List
6
2012.05.21
2
60
67
45
155
125
59
21
8
88
149
76
105
164
168
131
129
10
71
166
13
73
92
106
23
100
4
46
167
30
170
146
42
132
38
35
160
33
47
153
5
86
57
3
18
144
15
124
7
79
150
63
173
82
1
91
58
26
27
138
32
11
172
14
70
159
119
163
37
110
96
36
122
66
157
31
81
134
56
50
19
17
156
62
94
65
140
95
136
114
142
20
25
72
78
162
121
174
128
123
103
34
145
55
80
29
9
24
6
135
130
107
108
53
115
44
117
109
93
112
52
101
147
158
154
43
84
83
28
97
12
61
75
104
141
120
171
54
69
127
118
102
49
143
89
41
74
113
48
133
90
85
126
116
68
161
39
152
40
111
137
16
169
98
165
64
87
99
148
139
77
51
22
151
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
27
1 -0.46
14 0.57
15 0.29
17 0.41
18 0.05
19 -0.11
2 -0.08
20 0.33
21 0.05
22 -0.15
23 -0.15
24 0.08
25 0.08
26 -0.15
27 0.28
28 0.28
3 -0.57
4 -0.36
40 0.37
47 0.15
48 0.15
49 0.15
5 -0.36
50 0.15
6 -0.73
7 -0.57
8 0.3
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
9
1 16 hydrophobe
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
1 7 acceptor
5 2 7 18 19 20 rings
6 21 22 23 24 25 26 rings
6 8 9 10 11 12 13 rings
28
1
0
1
0
0
0
0
1
2