9548880
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1
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56
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14
1
13
20
43
1
1
11
7
37
18
19
48
1
1
15
9
44
16
13
45
1
1
20
14
51
22
53
23
2
1
21
19
52
23
22
54
1
1
2
5
10
1
2
3
4
5
6
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56
4.0308
-3.1669
5.2556
-3.7753
-2.2174
-2.2364
-0.9106
-3.5637
0.2272
-1.1869
-0.8859
-3.5967
2.9427
3.541
0.5142
1.7233
-1.5244
0.0176
1.1147
2.5698
0.7476
2.1303
1.1911
-2.9418
-3.0603
-2.3716
-2.072
-1.4101
-0.0785
-0.7927
-4.3926
-3.7215
0.9143
0.3433
-1.9165
-1.3155
-1.6469
-2.8015
-4.5553
-3.4706
2.7799
3.6824
4.3925
-0.2973
1.8444
-1.4021
-0.8459
-0.0482
1.5648
1.9141
2.2092
0.069
2.4976
0.8405
-4.0784
4.8986
-0.1852
-0.6747
-0.7863
-2.8042
2.3906
1.1037
3.1781
0.3607
-3.5342
-3.3984
4.4254
-0.8968
-2.3356
-1.1003
-2.5619
-2.0274
-2.0141
4.6562
3.6988
-0.4411
2.649
0.8255
1.383
-1.9108
3.0274
2.1356
1.351
0.4534
2.502
3.4783
1.0149
0.0899
-3.4236
-4.552
-3.6566
-4.1481
5.1761
-1.5898
-1.411
-0.6554
-3.1169
-2.7595
-1.4267
-2.3098
-1.3492
-1.252
-1.7836
5.5821
3.2884
4.3054
-1.0791
2.9695
1.4571
0.7436
-0.5851
-1.0359
0.832
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1.3291
-1.5987
1.1266
1.9577
1.271
1.805
0.0406
-0.5394
0.4358
2.6593
0.5481
-0.145
1.1485
1.3755
-1.0976
-0.5285
-0.8931
-1.0932
-1.9106
-1.0245
-1.9735
-1.6054
1.4241
0.07
3.0135
1.6464
1.0596
2.32
2.0992
0.7552
-0.8021
0.4311
0.24
-1.3306
0.6316
2.3667
2.5391
3.7195
-0.1979
1.2394
-0.7582
1.8261
2.2161
-0.321
-1.9268
-1.0943
0.014
-1.3413
-1.8992
-2.7002
-0.2248
-2.7794
-2.4709
2.1985
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
0091B45000000001
Energy
MMFF94 NoEstat
7
1.6.0
Szybki
openeye.com
2012.01.18
14.0416
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
30.503
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
12100795 323 17473828325065164965
12156800 1 16886886100165677297
13402501 40 15741643275703249717
19026451 147 17769930504577109663
20600515 1 17691357127112605938
20764821 26 17113844322585767033
21315764 21 17897152736190323125
3493558 16 17623826321662444424
35225 105 17199070385163495125
445580 8 18198368198594918011
Shape
Multipoles
8
1.8.1
OEShape
openeye.com
2012.01.18
470.43
6.72
6.54
2.44
0.55
3.21
0.13
-5
-3.62
-1.31
2.01
-0.95
1.69
2.14
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
890.391
Shape
Volume
7
1.8.1
OEShape
openeye.com
2012.01.18
288.3
Conformer
RMSD
7
2009.12.11
1.6
Diverse Conformer
ID List
6
2012.02.08
1
86
62
63
111
10
75
89
17
47
22
2
71
116
101
94
45
98
106
33
32
97
41
31
100
19
26
82
102
114
88
12
103
109
38
9
105
4
74
7
25
76
112
81
65
83
72
48
93
24
28
117
50
27
115
70
3
56
40
91
77
119
59
54
92
42
11
110
30
84
13
113
99
61
67
104
60
79
18
66
90
96
35
29
43
5
37
20
108
46
36
57
118
68
15
80
21
87
85
53
55
39
23
95
6
16
73
69
51
34
49
107
8
44
58
52
78
14
64
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
29
1 -0.28
11 -0.29
13 0.14
14 0.42
15 -0.29
16 -0.29
17 0.06
18 -0.29
19 0.28
2 -0.65
20 -0.29
21 -0.29
22 -0.15
23 -0.15
24 0.66
3 -0.4
37 0.15
4 -0.57
44 0.15
45 0.15
48 0.15
51 0.15
52 0.15
53 0.15
54 0.15
55 0.5
56 0.4
7 0.14
9 0.14
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
15
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
6
1 12 hydrophobe
1 2 acceptor
1 4 acceptor
3 2 4 24 anion
4 9 10 15 17 hydrophobe
5 5 6 7 8 11 hydrophobe
24
1
1
0
4
4
0
0
1
1