9548881
1
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53
8
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8
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8
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
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23
8
33
9
34
15
47
22
53
22
7
8
11
24
9
12
25
10
26
10
27
28
29
13
30
31
14
32
17
35
15
36
16
37
18
38
39
20
40
19
41
42
21
43
44
22
45
46
23
48
49
50
51
52
1
1
1
1
1
1
1
1
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
1
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
6
7
8
11
24
1
1
7
6
12
9
25
2
1
8
1
10
6
26
2
1
9
2
7
10
27
1
1
15
3
16
14
37
2
1
12
7
32
14
36
15
2
1
13
11
35
17
20
40
1
1
2
5
10
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
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25
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27
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33
34
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36
37
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40
41
42
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45
46
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49
50
51
52
53
-3.3911
-2.74
3.6366
-4.1433
-1.8971
-1.7392
-0.8815
-2.1621
-1.6806
-2.2959
-1.0677
0.524
-0.6326
1.6107
3.0182
3.8731
-1.3647
3.5709
4.3658
-2.7898
4.1193
-2.8555
4.9226
-2.6422
-0.8732
-1.4118
-1.075
-1.7186
-3.3347
-0.1891
-1.7476
0.6601
-3.6473
-3.2309
0.3893
1.4874
3.038
4.9346
3.7428
-0.9094
3.7912
2.5016
4.1082
5.436
-3.3066
-3.3176
3.1223
4.393
3.0527
5.9962
4.6479
4.7325
-4.1974
1.0714
3.423
3.247
-3.887
-4.1753
0.945
2.0172
1.612
3.2961
3.1053
-0.4077
2.1432
-1.1421
2.0117
2.1403
0.8982
-1.9848
-0.2726
-1.5395
-2.3362
-2.6884
-3.5537
-3.9229
0.7774
1.8162
1.461
4.2068
3.6757
3.4491
-0.3053
-1.0518
2.3517
1.563
4.2335
-0.9554
1.8088
2.358
1.1628
0.5852
-2.4462
0.0309
-0.5111
-1.8652
-1.2978
-2.5629
-1.5109
4.0439
-2.3769
-2.9408
-3.7098
-4.2769
-4.7326
-4.6732
-2.0101
1.1123
0.8707
0.0538
-0.1028
-0.2427
0.4537
-1.5547
0.1649
-1.2278
-0.4461
-0.0519
0.7917
0.7228
0.2115
0.4976
1.5363
-0.4422
-0.1094
1.2321
-1.088
0.3354
-0.7071
0.3631
1.5331
-2.3399
0.2261
-1.9651
-1.2793
-1.0965
-1.0195
-1.1107
-2.8091
0.8938
1.1155
1.784
-0.8628
0.4025
1.542
2.4086
-1.4732
-0.4052
0.9061
-0.1019
2.1708
0.7449
0.6549
-2.1026
-1.1018
-0.7135
0.2917
-1.4186
-0.5305
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
0091B45100000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
32.4864
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
60.956
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10764073 3 17980795691029547281
12553582 1 17612328732559899792
15322534 239 16971409738508207510
15422964 175 18122626316695705368
20600515 1 13384373032309232282
20775438 99 17980721035459959791
21285901 2 17826502559590267791
21344244 181 18339343211822418935
23559900 14 18338783620375719136
5309563 4 18124036994736397254
621550 34 18053099807494699184
6443956 14 17832709354342225035
7399639 24 18126277795423356120
81228 2 18041569164155228617
9709674 26 18412256221316246612
9981440 41 17626625583852270056
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
443.98
8.68
6.61
1.34
12.14
5.19
0.27
4.49
2.27
-3.31
-0.93
-0.85
-0.13
2.62
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
870.486
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
266.7
Conformer
RMSD
7
2009.12.11
1
Diverse Conformer
ID List
6
2012.02.08
1
75
62
46
113
76
137
125
134
28
37
54
60
123
119
108
94
115
19
92
129
106
24
93
64
88
29
66
107
141
21
135
56
131
86
38
99
95
80
4
50
96
81
13
104
127
51
36
121
101
114
70
26
40
84
34
97
138
110
22
142
130
132
69
35
79
78
83
71
116
120
39
98
72
52
44
103
85
11
109
126
12
73
112
16
90
59
49
82
122
61
41
117
133
3
27
128
25
140
10
6
17
77
42
89
91
63
68
57
18
23
105
124
48
118
8
30
32
31
136
53
33
102
74
139
20
14
111
87
67
9
58
15
47
55
100
7
65
2
5
43
45
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
24
1 -0.68
11 0.14
12 -0.29
13 -0.29
14 -0.29
15 0.42
17 -0.29
2 -0.68
20 0.2
22 0.66
3 -0.68
32 0.15
33 0.4
34 0.4
35 0.15
36 0.15
4 -0.65
40 0.15
47 0.4
5 -0.57
53 0.5
7 0.14
8 0.28
9 0.28
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
11
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
12
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 23 hydrophobe
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
3 4 5 22 anion
4 16 18 19 21 hydrophobe
5 6 7 8 9 10 rings
23
5
5
0
2
2
0
0
1
1