69707634
1
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44
8
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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
2
2
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3
3
4
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4
5
5
5
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15
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18
19
19
20
20
20
21
22
23
23
23
14
7
8
31
9
16
14
17
37
6
7
24
25
9
10
26
27
10
28
29
11
30
12
13
14
32
33
15
34
16
35
36
18
19
21
38
22
39
21
22
23
40
41
42
43
44
2
1
1
1
1
2
1
1
1
1
1
1
1
1
2
1
1
1
1
1
2
1
1
1
1
1
1
2
1
1
1
1
2
1
1
1
2
1
2
1
1
1
1
1
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
0.13
-1.0021
-4.0165
1.2236
-2.4387
-2.1231
-1.3525
-0.4417
-2.8651
-1.1921
-2.3864
-1.1095
-3.1375
0.1415
-4.3276
-4.7196
2.5444
3.5128
2.8778
5.1479
4.8145
4.1795
6.5403
-2.5593
-3.3991
-1.7266
-0.463
0.6011
-0.4345
-0.9476
-0.3211
-1.0805
-1.061
-2.8083
-4.9291
-5.6398
1.0685
3.2661
2.1849
5.5606
4.4288
7.1429
6.5518
7.0126
1.7989
-3.8096
0.0961
0.636
-2.1977
-1.1817
-3.2718
-2.7652
0.1017
-1.4628
1.2016
1.1718
2.3712
1.2516
2.4046
1.2509
0.5072
-0.1446
1.0326
0.2545
-0.271
0.9062
0.1197
-1.7014
-2.6723
-4.0815
-2.8603
-2.5724
-3.1428
-0.7361
-4.5608
0.2797
2.0219
3.2648
3.3053
1.2249
0.229
-0.5583
1.5494
-0.7793
1.3208
0.9773
0.0658
-0.7966
0.6616
0.2591
0.8634
-1.0605
-0.9155
0.1598
-1.0531
1.1207
0.1548
1.0911
-0.5386
-1.3079
-0.5024
-0.4365
0.2159
0.8755
-0.569
-1.3327
0.6794
0.4005
-0.8478
1.1641
0.9181
-1.8858
-0.6757
-1.6891
-1.5472
0.8406
2.1489
1.8615
0.1532
-1.9447
-2.0013
-1.0256
0.2587
1.4499
-1.9802
-2.3072
1.3281
-1.4529
2.1375
0.6028
2.0121
0.5476
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
0427A77200000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
59.5435
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 18131347531986075304
11405975 8 18411696625848562040
11524674 6 18131063806293605590
11720765 8 16764484377918444583
12035759 4 18268409340264214311
12236239 1 16950288390578690324
12293681 4 18060702784214062312
12422481 6 17751633247979059288
12500047 106 18412542111287040556
12553582 1 17458335373465231116
12616971 3 17312821594083162180
12633257 1 18410292536308898428
12788726 201 18048046447505454055
13004483 165 17696747027949442959
13544592 145 18272100344552392694
13551218 46 17968375637309149498
13583140 156 17060052717988695438
14251751 93 18335139787042302435
14866123 147 18409448128648748427
15042514 8 18191031299390196451
15348495 7 18201426026795586280
15375358 24 18131634465475777212
15420108 30 18268707217641464703
17913733 40 18126870213437637097
20554085 129 18125980708051081737
20600515 1 18342188755745934348
21033648 29 18270385105986697168
23559900 14 18343589512901743508
23728640 28 18335706086912277619
3298306 158 18263927631298803839
338550 245 18113902611748668818
3411729 13 17973167227953852265
4015057 19 17845638361155098368
445580 42 17968659461617367794
465052 167 17024053591084146569
508706 21 18341341075578570070
5265222 85 18264225715615681478
5309563 4 16896249906434403602
5364581 5 18053369175318065608
5385378 56 18122353380836821937
5924683 9 18129372859893072167
59755656 520 18339635659633137180
602551 16 18408882967060638060
7226269 152 18272367542926378032
81228 2 18048590718988729897
9862522 239 18041549235891986637
9953998 17 18336533994331781656
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
452.52
11.11
3.33
1.29
14.74
3.46
0.08
-5
-2.55
-4.21
0.06
0.4
0.18
0.1
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
967.652
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
248.7
Conformer
RMSD
7
2012.05.21
0.8
Diverse Conformer
ID List
6
2012.05.21
1
19
13
8
23
14
2
18
24
9
22
16
17
15
12
7
20
10
4
11
25
3
5
21
6
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
33
1 -0.57
10 -0.29
11 -0.14
12 0.2
13 -0.15
14 0.57
15 -0.15
16 0.16
17 0.12
18 -0.15
19 -0.15
2 -0.9
20 -0.14
21 -0.15
22 -0.15
23 0.14
3 -0.62
30 0.15
31 0.36
34 0.15
35 0.15
36 0.15
37 0.37
38 0.15
39 0.15
4 -0.55
40 0.15
41 0.15
5 0.14
6 -0.17
7 0.27
8 0.41
9 0.34
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.05.21
5.8
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
8
1 1 acceptor
1 2 cation
1 2 donor
1 3 acceptor
1 4 donor
6 17 18 19 20 21 22 rings
6 2 5 6 7 8 10 rings
6 3 9 11 13 15 16 rings
23
0
0
0
0
0
0
0
1
5