67972140
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7
4
15
8
24
2
1
8
7
17
10
25
2
1
11
6
13
14
30
3
1
2
5
10
1
2
3
4
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3.8303
0.3331
-1.8834
-1.374
-4.0327
2.0839
-2.3897
-3.5807
-1.7097
-4.7167
0.8486
-1.2236
0.1775
-0.0672
-2.7382
-5.1445
-3.1943
3.1028
2.9687
4.2645
3.996
5.2919
5.1576
-1.9534
-3.9589
-2.7833
-1.2131
-4.3828
-5.5737
1.0369
-1.246
-1.9201
0.0924
0.8043
-5.6382
-5.8515
-2.8128
-2.4218
-4.0605
-4.2569
2.1887
2.0812
4.3823
6.1964
5.9663
3.1236
-0.0205
2.0951
-0.4263
1.9895
-1.6238
0.3356
-0.5449
-0.9636
0.3487
-1.3172
-2.3996
-2.6166
-0.529
1.5216
1.2839
-1.5596
-0.7072
0.5938
-1.0838
1.5182
-0.1595
1.1416
0.7723
-1.1119
-0.9115
-0.3315
0.9312
-0.2528
-0.7287
-2.6863
-3.0729
-3.2995
-3.1388
0.7248
2.0323
-1.0613
-2.2459
-2.1628
2.8106
-2.5373
0.9305
-2.0941
-0.4527
1.8512
-0.7399
1.2576
-1.1432
-0.2751
-0.3884
-0.0315
0.4318
0.8297
-1.5878
1.3297
-0.7179
-1.7352
-1.1585
0.2118
-0.4641
0.2156
1.9082
0.1537
-0.3314
0.828
-0.1422
1.017
0.5321
1.3397
-0.0293
-1.7893
-2.3345
2.1979
1.6538
-1.6241
-2.793
-1.2197
-0.3017
-1.8922
-0.587
0.587
2.8059
1.5466
2.2003
-0.942
0.3966
-0.8581
1.2116
1.542
0.6871
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
040D2C2C00000003
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
65.2518
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
40.596
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
11045977 3 17894916208694734096
11370993 144 17749387031596868322
11796584 16 10879985831390602189
12363563 72 11963395124041009322
12403259 118 18409443695830334240
12403814 3 18410852191932447135
12422481 6 18261114036799408533
12633257 1 16588311600471777196
12788726 201 17770210875726483846
12892183 10 17894630336025108970
12978246 48 18412826880514931408
13583140 156 17749655308233932566
14026960 21 18409736153006733260
14251764 38 18336271154121493656
14341114 176 17967819318974994168
14341114 328 17603878813791148212
14950920 106 17531239608520047000
15183329 4 10880001233280040435
15188451 53 16226055534844381203
15342168 16 18060146405676076125
17980427 23 18260272958376255373
1813 80 13912614813840687066
18222031 100 13334743448247862579
193927 3 11747216818973504664
20261772 1 18411980278188666052
204376 136 18060137613667453423
20645477 56 18201717371047739534
20715895 44 18196086642889869665
21033648 29 17986652819403657880
21033650 10 15266522676465755018
21120745 212 17551798448587733903
21756936 100 18190184675610284438
21864079 5 18338234972583577300
23227448 37 18341050812697162766
23557571 272 18116454565003383391
23559900 14 17898311415061364799
339767 52 9222959123716956212
3472631 163 17703788175996630024
350125 39 17916579985661638659
351380 3 12179848298857657416
474 4 18412825763764775450
4921388 177 14620502467481597069
5104073 3 18186525422760090744
57527293 21 18266198260618919259
7970288 3 12324248264687866752
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
448.52
11.29
2.75
1.47
4.29
0.52
0.03
5.98
4.02
0.49
-1.3
-0.92
-0.61
-0.35
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
939.478
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
251.7
Conformer
RMSD
7
2012.05.21
0.8
Diverse Conformer
ID List
6
2012.05.21
3
93
40
68
102
106
36
19
1
82
77
62
107
86
111
58
96
88
73
81
2
92
98
34
76
25
72
64
74
108
91
57
39
41
113
9
24
11
61
85
100
97
63
109
23
78
83
66
89
51
105
7
90
75
21
59
49
14
31
104
20
17
22
87
71
12
8
80
67
53
65
38
18
110
44
60
43
13
101
10
103
47
48
42
37
112
6
32
69
35
84
27
52
95
94
99
56
50
79
54
28
33
5
70
30
46
26
55
29
45
16
15
4
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
24
1 -0.18
11 0.43
14 0.57
15 0.57
16 0.3
18 0.1
19 -0.15
2 -0.57
20 -0.15
21 0.18
22 -0.15
23 -0.15
3 -0.57
4 -0.66
40 0.37
41 0.4
42 0.15
43 0.15
44 0.15
45 0.15
5 -0.73
6 -0.87
7 0.36
9 0.3
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.05.21
5
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
8
1 2 acceptor
1 3 acceptor
1 5 donor
1 6 cation
1 6 donor
6 18 19 20 21 22 23 rings
6 4 9 11 12 13 14 rings
6 5 7 8 10 15 16 rings
23
3
2
1
0
0
0
0
1
12