54661397
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11
31
1
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4
13
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32
2
1
9
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15
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33
2
1
10
8
16
9
34
2
1
26
23
56
28
59
30
2
1
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5
10
1
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2.0795
-1.2622
-2.477
1.8893
-0.8674
-0.6008
1.2866
0.8811
0.917
0.7831
0.0222
2.3063
-0.4419
3.3005
2.0051
-0.4666
3.8271
4.5822
5.0855
5.5783
-1.1932
-2.0859
-2.9252
-2.4559
-1.7295
-4.1971
-1.5012
-5.3546
-0.3101
-6.6752
1.995
1.2689
-0.0088
1.6305
0.3082
-0.5634
2.7979
1.4668
2.8396
1.7576
2.9854
3.0985
4.0907
4.9489
4.4517
4.8503
6.5937
5.5969
5.8435
-0.8845
0.1305
-3.0143
2.7706
-1.8977
-2.6183
-4.1839
-2.4014
-1.3451
-5.3713
0.6266
-0.4269
-0.2215
-7.1414
-7.3401
-6.5843
-1.6127
-2.6997
2.4013
0.3548
1.0972
-2.7516
0.287
-0.3127
-1.214
-1.6382
1.1599
1.6712
0.4329
1.5711
-2.0308
-2.4219
2.9268
0.8361
2.5837
1.2436
0.4574
1.7939
1.7828
1.1426
-3.4863
2.4603
-4.993
1.8399
-5.4186
2.5369
0.5781
-0.504
-1.3254
-2.2814
2.2139
0.903
2.1898
2.3114
1.0716
-3.0972
-1.8866
3.4739
3.5568
1.1656
-0.25
2.4833
1.3171
0.4981
3.3676
-0.0446
-2.4893
1.1106
-2.1461
-3.136
-3.24
3.5178
-5.4944
-5.3342
0.7747
-5.0089
-5.0862
-6.5097
2.4273
2.0927
3.6059
-4.0601
-1.1573
-1.905
-0.5885
-0.8468
1.0741
-1.9254
0.2504
-2.0114
-0.5327
-2.0167
-0.1387
0.3031
1.0047
-2.7107
-0.2637
1.4644
0.6247
2.2549
1.7061
1.4138
-0.9072
0.3438
1.425
1.598
0.3612
1.5781
0.61
2.4247
0.627
-2.7085
1.2577
-2.588
-0.2508
-2.1304
-2.9082
-0.973
0.1566
1.8675
-2.6902
-2.2441
2.0708
0.6059
-0.3554
0.5867
3.3208
1.3036
2.5095
2.1588
2.3242
1.7283
2.3563
-4.4883
2.6219
1.0068
0.1116
1.9515
0.5479
0.8281
2.034
3.4611
2.4269
1.6109
-0.12
0.41
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
0342111500000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
66.1108
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
55.825
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10074138 170 18192135208552423905
11578080 2 17411389551005179904
11607047 191 18342163437235289832
12058002 1 18264768929340063198
12293681 4 17975976785058258891
12422481 6 17982191185458722363
12597179 24 18343022189806418777
12788726 201 17685503439202023272
13135754 10 18191305090749126290
13149001 5 17983890837372725710
14020679 6 18339073775581217602
14675020 138 18260834748725559793
15219462 58 17612014998163632957
15338160 23 18051405472919799360
15775530 1 18056509272498189398
15878777 1 9887054461183303822
16114785 44 17556557057882502496
17980427 26 18050835637959137997
18681886 176 17461477721461907893
20600515 1 17756706699593979135
21033648 29 18262507105527005660
21049683 118 17985796363974536161
23419403 2 17628676086948269702
244849 19 17915766264861635087
24893989 43 14288473088735594937
3380486 77 17396996020306452922
376196 1 18059842948777735040
4340502 62 18272093773395205105
474 4 17704351048524829360
484985 159 17462809316591258650
497634 4 17461980353812676864
58260988 114 17824805957915097242
59444896 2 17838572822141396631
59755656 520 18410844469608006208
6669772 16 18338230449703679978
70251023 43 17342393882366344549
9981440 41 17632002148403260104
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
584.83
9.25
5.76
2.88
2.07
9.93
-2.22
-13.84
6.15
3.7
4.29
-2.41
1.92
3.25
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1234.153
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
328.5
Conformer
RMSD
7
2011.09.13
1
Diverse Conformer
ID List
6
2012.02.08
1
2
9
3
5
8
4
7
10
6
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
28
1 -0.68
10 0.06
11 0.3
12 0.27
13 -0.03
15 0.28
16 0.57
2 -0.57
21 -0.15
22 0.62
23 0.01
24 -0.15
25 0.3
26 -0.15
28 -0.29
3 -0.57
30 0.14
4 -0.81
5 -0.47
50 0.15
51 0.37
52 0.15
53 0.4
56 0.15
59 0.15
6 -0.73
7 0.27
8 0.41
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
9.8
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
11
1 1 acceptor
1 1 donor
1 2 acceptor
1 29 hydrophobe
1 3 acceptor
1 30 hydrophobe
1 4 cation
1 6 donor
5 14 17 18 19 20 rings
6 5 13 21 22 23 24 rings
8 4 5 7 8 9 10 11 13 rings
30
4
4
0
1
1
0
0
1
2