56642940
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
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30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
8
8
8
8
8
8
6
6
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
2
2
3
3
4
5
6
7
7
7
7
8
8
9
9
10
10
11
11
12
12
12
14
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17
17
18
18
18
19
19
20
20
20
22
23
23
24
24
24
25
25
26
26
26
8
13
9
22
10
35
13
21
22
8
9
11
27
10
28
12
29
14
30
13
16
15
31
32
17
18
19
20
33
34
21
36
37
38
39
21
40
41
42
43
23
24
25
44
45
46
26
47
48
49
50
1
1
1
1
1
1
2
2
2
1
1
1
1
1
1
1
1
1
1
1
2
1
1
1
2
1
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
1
1
1
1
1
1
1
1
7
8
9
11
27
1
1
8
1
10
7
28
2
1
9
2
12
7
29
2
1
10
3
14
8
30
2
1
14
10
18
17
36
21
2
1
15
12
20
19
21
40
1
1
23
22
24
25
47
26
2
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
-1.0595
1.493
-3.8073
0.9051
-3.5118
1.5693
-0.2427
-1.4835
0.0747
-2.8541
0.772
-0.5668
0.2694
-2.9118
-0.6783
1.9213
-3.213
-2.568
-1.6378
0.4249
-2.8451
2.1099
3.5707
4.0054
4.3865
5.8775
-0.2681
-1.6769
-0.2809
-3.184
-1.5324
0.0462
2.2524
2.5567
-4.6792
-3.4908
-3.1347
-2.8186
-1.504
-1.5486
0.4781
0.2721
1.388
3.9336
3.3735
5.031
3.9554
6.3084
6.1718
6.3246
2.631
-0.3791
2.2976
3.5948
-2.7284
-0.6043
1.2509
2.0073
-0.1613
1.3242
2.2587
-1.2933
2.9269
0.1532
-2.622
2.6157
-1.052
0.4004
-3.0087
-3.6026
-2.2868
-0.5875
-0.803
-1.3901
-0.4147
-0.527
1.2053
2.8519
-0.2167
1.0132
-0.9971
-1.4573
2.1343
3.3886
1.8673
-1.1739
1.2558
-0.4463
0.6078
-3.9976
-3.7676
-4.5806
-3.2227
-0.6409
-2.241
-1.7657
0.0179
0.4511
-1.2275
-0.8594
-0.4822
0.7698
0.124
-1.2009
-1.5145
-1.5202
1.272
0.7502
0.7035
0.5634
0.809
1.5338
-0.4069
-0.3938
0.791
1.3877
0.1203
-1.8396
-0.0784
1.1226
-0.5861
-0.4236
-0.1927
1.1174
-1.19
-1.2358
2.3678
1.4324
-0.3257
1.5631
1.9435
2.4321
2.3018
0.9691
0.0953
1.1627
-2.2222
-2.4846
-1.9736
-0.5284
2.2038
0.6535
0.7758
1.9126
1.3883
1.0991
-2.0917
-1.4736
-2.0234
-0.2973
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
03604D7C00000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
84.0025
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
40.597
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1100329 8 18413673500331185233
12553582 1 18411135852784176818
12788726 201 18337959974454277282
13140716 1 18411699902839829633
13149001 5 18336829791832096081
14251740 79 18336275535557672582
14790565 3 18052547568752773769
16945 1 18195226863662131729
17357779 13 18202279238706312518
17492 54 18262794065133859037
18981168 100 13913155915311083573
20600515 1 18270945900213832024
20691752 17 17823965926514988043
20775438 99 17047363434434552383
20905425 154 18054231213016858564
21634736 98 18339076119862578053
23402539 116 18339646646671189574
23419403 2 17985799713985949952
23558518 356 18340203115677203673
23559900 14 18194958775919069274
23566358 2 18194668487442574956
238 59 8974124841714278814
2748010 2 18264473139696082241
2818148 4 17540292003526122779
3052486 1 18336528456916196171
3178227 256 18265072279492553825
4280585 95 18410003373746669480
57527585 103 17390235058739811291
70251023 43 18197772413649128511
81228 2 18269293321310353234
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
499.85
7.3
4.38
1.55
8.1
0.44
-0.2
-2.48
-3.23
-1.9
0.44
0.33
-0.09
-0.38
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1038.984
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
283.5
Conformer
RMSD
7
2012.02.08
0.8
Diverse Conformer
ID List
6
2012.02.08
1
20
30
32
13
31
28
24
10
18
14
29
21
6
16
25
19
5
4
22
7
27
26
23
9
15
3
2
17
12
8
11
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
32
1 -0.43
10 0.42
11 -0.12
12 0.14
13 0.71
14 -0.28
15 -0.28
16 -0.3
17 -0.14
18 0.14
19 -0.14
2 -0.43
20 0.14
21 0.54
22 0.71
23 -0.12
24 0.14
25 -0.29
26 0.14
3 -0.68
33 0.15
34 0.15
35 0.4
36 0.15
4 -0.57
40 0.15
47 0.15
5 -0.57
6 -0.57
7 0.14
8 0.28
9 0.28
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.02.08
3.8
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
8
1 24 hydrophobe
1 26 hydrophobe
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
1 6 acceptor
5 1 7 8 11 13 rings
26
4
4
0
3
3
0
0
1
13