69888030
1
2
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5
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33
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40
41
42
43
44
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46
47
48
49
50
51
52
8
8
8
8
7
7
7
7
7
7
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
2
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3
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21
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23
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25
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26
26
11
14
12
33
13
34
15
42
11
16
17
16
19
35
16
18
17
24
22
24
22
48
49
12
27
13
28
14
29
15
30
31
32
18
22
20
36
37
21
38
39
23
40
41
25
43
44
45
26
46
47
50
51
52
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
1
2
1
1
2
1
1
1
1
1
1
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
1
1
1
11
1
5
12
27
1
1
12
2
11
13
28
3
1
13
3
12
14
29
3
1
14
1
13
15
30
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
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
-2.1327
0.5279
-1.9717
-4.7137
-0.5713
1.5639
0.3374
-2.6544
-2.8132
-1.0902
-0.7448
-0.2441
-1.5141
-2.4763
-3.9499
0.4953
-1.4665
-0.8845
2.733
3.7759
4.2814
-1.6044
5.3715
-3.2565
5.935
7.0669
-0.2327
0.3899
-1.4042
-2.2843
-4.1978
-4.2393
1.308
-1.3016
1.5883
3.1583
2.4646
3.3578
4.6217
3.4554
4.6804
-5.6506
6.1912
4.9685
-4.2273
5.1294
6.3019
-0.1883
-1.6324
7.9072
6.7292
7.4282
-1.5719
-3.1867
-1.6802
-2.6666
0.2424
0.4419
2.2781
0.7192
3.0789
4.6563
-1.2412
-2.0977
-2.6164
-2.6819
-2.6044
1.0208
1.0579
2.3154
1.1724
1.2232
-0.1674
3.3485
-0.0712
1.7998
-1.4318
-1.3375
-1.4576
-1.5373
-3.593
-3.5829
-1.6593
-3.4366
-2.8094
-1.6367
-0.558
0.6788
2.1894
1.7263
1.8314
-0.7767
-0.6814
-2.6215
0.5532
0.4362
1.6198
-2.044
-1.9596
4.8603
5.3898
-0.7662
-0.8457
-2.337
-1.0595
-0.1841
1.9318
-1.0528
-0.6104
-1.6411
-0.6166
0.5445
1.1474
0.6292
-0.8521
0.3177
0.9639
-0.2145
0.141
-0.9747
0.0213
0.0069
-2.068
-0.9544
-0.5542
0.5984
0.5165
1.0872
0.9324
1.944
-1.7943
1.0131
1.4457
-0.8112
0.633
0.79
-0.6257
2.635
-1.8175
-2.9493
-2.3776
-0.0737
-1.2975
-0.1691
-1.4369
-0.7961
0.1397
1.4018
1.5365
1.355
0.0439
0.2203
1.0649
1.5372
2.8617
2.2051
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
042A681E00000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
49.2563
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
86.41
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10319926 262 18201721696644309214
1100329 8 18268728249991376945
11036077 4 18336256830995625770
11578080 2 16916515748085205751
12553582 1 17764625347839775134
12633257 1 18410573938851368412
12788726 201 18194702551218473140
13004483 165 18198902694020757678
13140716 1 18269572674473239313
14178342 30 18339364068014536702
14784336 7 18121209041971128962
14844126 61 18341041982540099914
14866123 147 18337391530921530570
15042514 8 18340501009828856685
15420108 30 17831576474892369996
15537594 2 17458916938434569702
15842332 3 17969525817236049876
16728300 4 17967827062775195067
17780758 139 18335973187350496600
19319366 153 17034184692763956918
20554085 129 17983566408291483393
20832881 197 18192996148085794207
23419403 2 17345752039980342817
23559900 14 17620481645524169669
23728640 28 18409457959617080394
25147074 1 18114758104962296236
352729 6 18194711261154206325
5104073 3 18412254048648253872
56633871 153 17972594395349352202
57527295 17 17688877853262501191
57527585 103 17314252036392667490
58807428 26 18048891692843086560
7064713 232 18337951174256081346
81228 2 17911275924067611925
9981440 41 17345182308357755668
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
481.7
10.45
4.84
1.57
22.77
2.16
-0.01
-6.18
4.58
-5.9
1.16
1.13
0.03
-2.77
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1005.966
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
269.1
Conformer
RMSD
7
2012.05.21
1
Diverse Conformer
ID List
6
2012.05.21
1
105
13
104
88
112
70
108
50
45
63
26
57
51
64
123
25
44
22
73
27
56
55
106
125
121
79
91
5
60
69
100
38
118
43
93
15
34
77
111
58
6
46
32
120
14
20
117
85
96
107
29
128
3
28
81
19
18
4
102
94
66
115
76
68
67
47
86
127
12
8
72
84
114
87
95
92
35
80
109
52
11
41
23
53
122
78
16
40
113
98
33
90
99
124
31
59
24
30
37
65
71
129
61
48
101
89
7
2
36
103
21
82
42
119
126
62
97
54
116
83
75
74
10
39
110
9
17
49
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
28
1 -0.56
10 -0.9
11 0.54
12 0.28
13 0.28
14 0.28
15 0.28
16 0.27
17 0.11
18 0.23
19 0.37
2 -0.68
22 0.41
24 0.47
3 -0.68
33 0.4
34 0.4
35 0.4
4 -0.68
42 0.4
45 0.15
48 0.4
49 0.4
5 0.05
6 -0.85
7 -0.57
8 -0.57
9 -0.62
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.05.21
9
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
17
1 1 acceptor
1 10 cation
1 10 donor
1 2 acceptor
1 2 donor
1 26 hydrophobe
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 6 donor
3 8 9 24 cation
4 20 21 23 25 hydrophobe
4 5 6 7 16 cation
5 1 11 12 13 14 rings
5 5 7 16 17 18 rings
6 8 9 17 18 22 24 rings
26
4
2
2
0
0
0
0
1
6