60599641
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32
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58
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8
5
9
13
32
3
1
2
5
10
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
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1.094
-3.5403
3.9962
5.9844
-2.4689
-2.4079
0.6864
-1.0941
-1.1115
-3.3039
-2.5752
-2.8932
-0.6379
-3.4127
-4.6895
-3.1936
-5.3301
-4.587
-2.5571
-1.3517
-0.3113
-0.2569
1.4842
2.644
2.7667
3.6419
3.8872
4.8852
4.7625
2.9324
6.9576
-0.4122
-0.5335
-0.7392
-3.6582
-2.0493
-1.3286
-0.5762
0.3538
-4.3019
-3.7049
-5.2859
-2.6152
-6.4158
-5.1023
-1.5701
-0.8947
-1.7101
-0.9231
1.9654
3.6203
5.5005
3.1834
1.9878
2.8491
6.5479
7.4095
7.7605
-2.2329
-2.6204
1.4308
1.5188
0.9721
-1.7808
-2.1391
1.3384
1.6363
1.3848
1.8061
0.5932
2.5607
-0.8361
1.4146
2.2545
1.8728
2.2902
-2.6064
-3.5056
-2.9171
-3.0821
-1.7247
-0.8866
-0.1214
-0.8425
0.6881
0.7323
-0.0331
1.3287
1.5063
0.5073
2.5258
0.7732
1.2806
0.653
3.4027
2.3373
2.8875
-0.9378
-1.1124
1.0989
2.5666
1.9046
2.6392
-1.8554
-3.7408
-4.459
-3.6406
-0.1873
-1.4329
-0.0527
1.9863
1.6914
0.3149
1.8932
0.5156
2.1876
2.3147
-0.058
-1.9532
-0.0128
-0.9888
-1.9034
-0.2363
-0.6342
0.8898
0.0334
1.152
-2.3113
-1.4329
-2.3125
0.0646
2.3072
1.2204
2.334
-0.7942
-0.5979
0.3181
1.6862
0.7228
0.5296
-0.6301
1.5031
-0.8164
0.1572
1.3168
-2.8981
1.03
-0.8427
1.1566
1.4522
-2.6907
-3.009
-1.3115
-2.5025
-1.1035
-1.683
-3.3315
-0.7849
3.1698
1.2573
3.2246
-2.473
-1.5667
-0.1907
2.3284
-1.3584
2.4141
2.1114
-3.7369
-2.4839
-3.3045
1.9692
1.1484
0.7294
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
039CAD5900000002
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
97.2556
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
50.841
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
11049842 53 17630027274817299742
11578080 2 16844752883377064030
12156800 1 16888424458967608847
12788726 201 18051994789486786607
13583140 156 15502364643468746536
14068700 675 18124305263047109487
14468879 13 17060345097629051429
14765038 42 18411422804176603104
14840074 17 18259991435479956581
15119646 57 17560529485539524977
15297060 5 18273498961686555626
15968369 153 17983588678012508267
16067690 210 17632291255131401888
19319366 153 18337952268945715419
27425 322 17273159919624000096
354706 132 18201720652714900056
46194498 28 15121786337018313707
469060 322 17312822710368710911
50150288 127 17475850679236859329
513202 73 11915100322181402407
5937810 71 17678754547697407004
59755656 520 18411986828071730210
6034566 193 18268139877999982053
6287921 2 17909559354736267715
6523845 18 17968956171080609878
7288768 16 18335145267362992155
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
609.26
11.96
3.98
2.61
12.02
3.19
0.55
-9.6
-3.01
-2.5
-0.63
-1.14
-0.67
-3.23
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1298.196
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
343
Conformer
RMSD
7
2012.05.21
1.4
Diverse Conformer
ID List
6
2012.05.21
2
106
131
19
44
136
14
103
5
10
94
30
72
154
76
17
28
120
21
124
133
67
74
121
142
51
66
47
62
143
147
54
89
128
130
164
1
7
161
75
87
63
141
102
160
50
27
53
42
140
139
123
37
84
101
22
85
45
155
32
39
156
33
52
23
109
118
29
97
79
149
88
110
92
59
122
144
116
16
13
41
83
158
86
112
162
25
100
117
35
3
71
24
56
60
129
151
40
125
107
105
61
57
48
95
138
99
134
68
26
126
8
153
113
80
12
15
137
91
148
20
70
11
31
78
108
96
46
98
119
6
146
36
111
81
64
159
157
43
90
93
34
132
127
163
65
77
38
115
114
135
4
49
145
152
73
58
104
82
150
55
69
9
18
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
39
1 -0.08
10 0.1
11 -0.14
12 0.37
14 0.3
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.57
2 -0.57
20 0.24
21 0.05
22 -0.11
23 0.33
24 0.05
25 -0.15
26 -0.15
27 0.08
28 0.08
29 -0.15
3 -0.36
30 0.28
31 0.28
4 -0.36
42 0.15
43 0.15
44 0.15
45 0.15
46 0.37
49 0.15
5 -0.84
50 0.15
51 0.15
52 0.15
6 -0.73
7 -0.57
8 0.37
9 0.14
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.05.21
9.6
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 21 22 23 rings
5 5 8 9 10 11 rings
6 10 11 15 16 17 18 rings
6 24 25 26 27 28 29 rings
31
1
0
1
0
0
0
0
1
2