64962687
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1
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17
9
10
7
9
13
6
10
24
9
11
12
8
10
22
14
15
23
16
25
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29
17
18
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42
1
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1
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2
1
1
1
1
2
1
1
6
5
9
11
12
3
1
7
4
8
10
22
3
1
2
5
10
1
2
3
4
5
6
7
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11
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42
1.3911
-0.2148
-2.2824
0.1141
-2.3967
-2.1427
-0.5306
-0.7709
-0.6513
-1.8
-2.5024
-3.0155
1.5572
0.5457
-1.7574
-1.6747
2.2345
2.2706
3.6254
3.6616
4.3391
0.1308
-1.1926
-3.2461
-3.5643
-2.3465
-4.0782
-2.7721
-2.9042
1.1299
0.3572
-1.4398
-2.773
-1.8282
1.1588
-1.8307
-1.9646
-0.6031
1.7645
4.1686
4.2173
5.4221
0.2244
1.7693
-1.6762
0.0387
0.315
1.0569
-1.1962
-2.2146
1.0112
-0.8796
2.5325
0.5361
0.1501
-2.8516
-3.2886
3.1011
0.2398
0.164
0.3433
0.2673
0.3571
-1.6594
-1.7332
0.5404
2.6249
3.1385
0.7089
1.032
-0.5385
-3.2147
-3.7085
-3.7653
-2.8965
-4.0811
-2.1604
2.5689
4.1436
3.1052
0.0919
0.4137
0.2771
0.4374
-2.6304
1.686
-1.8986
0.1476
-0.7796
0.446
-0.3255
0.7849
0.8149
-1.0935
0.1884
1.5913
0.0932
1.2273
0.3284
-0.9417
-1.1228
1.2917
-1.1403
1.2742
0.0582
-1.0687
1.672
-1.2894
-0.074
1.0896
1.3836
2.5375
1.746
0.3751
1.8843
-0.6051
0.2151
1.083
1.8046
-1.8852
-1.1152
-0.7216
2.2508
-2.0793
2.2073
0.0447
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
03DF407F00000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
98.15
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
35.521
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10863032 1 16272215145791272141
11578080 2 17318133428687430012
11582403 64 16477899652233776296
11640471 11 18113337483877504980
121448 382 18340470214818060865
12173636 292 18260556644717699844
12788726 201 17972904688891532359
13134695 92 16533124573574577237
13140716 1 18268148854085602393
13538477 17 18115035215571582706
13681431 1 17477760655529893239
14115302 16 18043239339560986343
14181834 199 17545863950540410103
14817 1 9030234221259567919
16752209 62 18189044472592739707
16945 1 18408317804492229522
17357779 13 17772738601434203607
18186145 218 17845940606767381304
19765921 60 18198338455624834529
20510252 161 18192430990218385674
20511035 2 17687463468970799021
20600515 1 17981054320516092707
20645476 183 18261405415970106168
21339142 149 18271522086913619378
21524375 3 18197784297442964261
23402539 116 18269825553493980855
23419403 2 17697294567612459449
23557571 272 17988374766149860084
23559900 14 17774721958040620022
305870 269 18118120268920820576
3797600 57 16882214378391167728
394222 165 17908709427826377857
4340502 62 18262249807278952377
576247 118 17693123037244283142
5845 1 8959057696591292381
6992083 37 17676762128572091286
81228 2 18270400619481396779
90525 40 18041005015974074458
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
412.34
5.53
3.07
1.91
4.92
1.32
0.73
-1.79
-0.38
-3.03
-0.28
0.3
-0.12
-0.58
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
856.114
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
235.8
Conformer
RMSD
7
2012.05.21
0.6
Diverse Conformer
ID List
6
2012.05.21
1
41
30
14
21
26
20
3
29
51
36
50
35
32
38
43
13
23
37
18
2
48
44
33
11
45
19
40
10
39
28
16
46
8
49
9
27
24
17
31
34
15
47
22
12
25
5
4
42
6
7
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
20
1 -0.18
10 0.57
13 0.12
17 0.18
18 -0.15
19 -0.15
2 -0.57
20 -0.15
21 -0.15
24 0.37
3 -0.57
39 0.15
4 -0.48
40 0.15
41 0.15
42 0.15
5 -0.73
6 0.36
7 0.36
9 0.57
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.05.21
3.8
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
7
1 16 hydrophobe
1 2 acceptor
1 3 acceptor
1 5 donor
3 8 14 15 hydrophobe
6 13 17 18 19 20 21 rings
6 4 5 6 7 9 10 rings
21
2
0
2
0
0
0
0
1
3