54708266
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41
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5
8
9
11
27
12
2
1
2
5
10
1
2
3
4
5
6
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11
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46
4.1391
-1.2029
2.5711
2.4774
0.4299
1.0004
2.3515
1.8571
-0.033
2.7717
-0.5463
-1.9865
0.6007
3.2884
-4.7211
-2.6192
-2.7212
2.3373
-6.1832
-3.9865
-4.0885
1.547
2.8894
-6.4808
3.0462
3.262
-0.3117
-0.4434
4.3485
-2.0597
-2.2418
-6.6186
-6.6927
-4.4674
-4.6494
1.2368
3.6301
-6.0222
-7.5611
-6.0972
4.3344
3.9916
2.3057
2.3289
3.987
3.6261
-0.1898
-1.284
2.6027
2.4463
0.3651
-2.0752
-1.7592
0.627
-1.0149
-0.3618
1.272
1.0139
-3.3976
-2.8075
0.5214
1.1958
0.5855
1.9976
0.2591
0.9497
0.3394
-4.4186
-4.1242
-1.1862
3.9498
4.4937
2.2995
-3.6513
-2.6221
1.5289
0.4387
0.9351
0.493
1.0936
0.0043
-5.442
-4.9183
-1.4384
-1.3391
-1.8863
0.7508
3.9664
4.563
4.4665
3.8799
5.5243
-0.3757
0.3696
0.532
-1.776
-0.2355
0.1607
-0.05
-0.3891
0.122
-0.2924
-0.4103
-0.2799
0.4062
-0.011
-0.0318
0.9498
-1.3856
-0.6559
0.101
1.0739
-1.2616
0.4409
0.2317
0.4922
0.4393
1.8354
-0.6786
0.5694
-0.1687
1.8206
-2.3504
0.8476
-0.8422
2.0379
-2.13
0.6297
0.2574
1.4543
0.5796
-0.2576
-0.5182
-0.1146
-0.0865
2.4079
2.3802
1.8019
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
0342C82A00000001
Energy
MMFF94 NoEstat
7
1.6.0
Szybki
openeye.com
2012.01.18
81.2847
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
35.542
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10074138 170 17474924993651711640
10411042 1 17977383837365642702
1100329 8 18411980295658646538
11115154 58 17044244764281122597
12107183 9 17763754191935682257
12236239 1 18059574638429180605
12403259 226 18116712902790784493
12553582 1 17977665307878483758
12730499 353 18335993055257238937
12788726 201 16680603184625433788
13009979 54 17771910419864936243
13134695 92 18195798570937760132
13140716 1 18337951306862055768
13533116 47 18410017615963672681
13692114 37 18193832875912396434
138480 1 18265894657743339060
13955234 65 18411418410382270425
146900 427 18200326519199033345
14790565 3 17758690223249913687
14849402 71 18341053016596511240
14955137 171 18199192784686526998
15927050 60 18196933486039342934
17492 89 18265333915814993299
17980427 26 18271227413692663628
1813 80 17982459195755183863
19319366 153 18199742712646844165
20645477 70 18114183012608638919
21049683 271 18189064118458421502
21120745 212 17621331139232434188
21197605 99 18191314973432770003
221490 88 18117559526865874439
22149856 69 18190480414569063619
2255824 54 18412545383941253054
23559900 14 18113620054345033365
23845131 108 18194678404606360337
283562 15 17620461841514117007
3091708 16 9473884203945492832
3178227 256 18409176510478751850
350125 39 18263650717682999262
3886686 26 17979324755389289000
4340502 62 18267866258249345833
4409770 3 17256504839845722678
46194498 28 17603595101389502887
474 4 18270674380623588408
495365 180 18336547213149296528
5104073 3 18198342854135427019
57124632 79 18339629131452236832
621550 34 18334570278837864045
6442390 28 18121503711181460747
653340 110 17690560105762529450
6695519 79 18053120672672683875
7399639 24 18260817242159643653
7970288 3 17903637372219883635
9709674 26 18114753629411343939
9777508 108 17691404530935540448
9896288 288 17258196993259141704
9981440 41 18050837007805675616
Shape
Multipoles
8
1.8.1
OEShape
openeye.com
2012.01.18
511.59
10.3
5.52
1.14
19.16
0.22
-0.05
-0.47
0.93
-10.47
2.18
0.06
-0.96
0.64
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
1115.574
Shape
Volume
7
1.8.1
OEShape
openeye.com
2012.01.18
276.6
Conformer
RMSD
7
2011.09.13
0.8
Diverse Conformer
ID List
6
2011.09.13
1
6
5
4
7
3
2
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
34
1 -0.53
10 0.05
11 -0.18
12 0.03
13 -0.15
14 -0.15
15 -0.14
16 -0.15
17 -0.15
18 0.71
19 0.14
2 -0.57
20 -0.15
21 -0.15
22 -0.15
23 -0.15
25 0.28
27 0.15
28 0.15
29 0.15
3 -0.43
30 0.15
31 0.15
34 0.15
35 0.15
36 0.15
37 0.15
4 -0.57
41 0.45
5 0.01
6 0.09
7 0.03
8 0.01
9 0.47
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
5
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
7
1 1 donor
1 2 acceptor
1 24 hydrophobe
1 4 acceptor
6 12 15 16 17 20 21 rings
6 5 6 7 8 9 10 rings
6 6 7 13 14 22 23 rings
26
0
0
0
1
1
0
0
1
4