60193846
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1
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22
75
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8
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13
10
42
2
1
9
1
11
8
43
2
1
12
5
22
23
48
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2
5
10
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0.2665
2.2999
0.6286
-6.2069
0.5255
-2.8294
3.0953
-1.2768
-0.7331
-0.1639
-1.858
-0.2656
-1.9937
2.6259
1.8319
3.1146
0.962
2.8376
3.872
1.822
3.839
0.4153
-0.4827
-4.1235
-2.3492
2.885
3.6169
4.5861
1.6144
4.4823
-4.8763
3.3903
5.2332
2.3888
5.1804
-5.1977
-5.2516
-5.8945
-5.9482
-6.27
-5.7924
-2.013
-0.2322
-0.5885
0.5412
-2.2972
-1.4646
-1.2382
-2.3849
-2.8386
-1.308
0.267
1.6237
1.3761
-0.2326
0.4239
-1.1508
-0.9713
-4.0045
-4.7647
-1.3343
-2.9948
-2.3505
3.7958
2.6743
2.0519
4.4061
4.6366
0.8406
4.4451
3.9956
5.7828
2.2106
5.6895
1.0438
-4.8879
-5.0066
-6.2397
-6.8124
-4.7009
-6.2789
-6.1216
1.0407
-1.2987
-4.5396
-2.0299
-1.8258
1.5257
-1.7964
-0.6712
0.7632
-1.7461
1.8008
-2.3342
-0.7935
-0.9383
-1.3611
0.3228
2.28
1.5009
0.2199
2.4162
-1.119
-3.5475
-1.2315
2.1352
2.0117
-3.2314
1.7154
1.1375
3.5306
-1.5893
1.3434
2.8247
0.6825
3.7312
-0.6611
0.0076
1.9454
-0.7263
1.2114
-0.1244
-2.5815
-0.9093
0.7727
-2.7394
-1.5561
1.8264
2.8156
-2.6609
-1.8086
-0.115
-0.5936
3.1178
2.3538
-3.3205
-3.9793
-0.8825
-1.5929
-0.3743
3.184
2.1538
1.6865
1.638
3.1078
-3.7252
-3.5848
-3.4534
1.0181
2.1886
4.2568
-2.6331
2.9809
1.3867
4.5975
-0.994
-5.3014
-0.4099
2.9846
1.6797
-0.6911
-2.5896
-2.0797
-3.6256
-0.9909
2.491
1.8463
-0.8136
1.0979
1.0246
-0.7534
-0.2566
-0.0038
-0.2028
-0.0212
2.2146
-1.6101
0.2152
1.3528
-0.0955
-0.8728
0.7083
-1.3019
0.365
-1.6905
2.8441
3.2427
0.706
2.3212
-0.7602
1.8571
-2.1009
1.1967
-2.8408
-0.33
2.6694
-3.2551
2.34
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-0.089
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0.4354
0.5201
0.967
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0.1108
1.8266
-1.7426
-1.7093
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-0.9863
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3.3127
3.6151
3.7406
4.0333
2.7871
0.4019
1.5986
2.5565
3.1238
2.3668
-1.1085
0.2504
-1.4308
2.1305
-1.8313
0.9577
-3.1339
3.5573
-3.874
2.9703
-4.5186
2.2855
0.8633
-1.7333
-3.4268
-3.0019
0.5294
1.2787
0.4524
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
03967C3600000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
134.9854
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
55.912
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10169797 241 18341615987428124514
10974685 15 17749658671789216381
11093857 51 17968101910616866934
12156800 1 14244096967258152760
13782708 43 16128653007853396333
14068700 675 15769785606839830308
14347329 18 17531537571512417515
15001296 14 18129926993043168895
15324884 4 17763763374359424546
17909252 39 18130800000400731247
19311894 1 17343522015276873800
19319366 153 18189906322706227774
20775438 99 17773578593699831678
22393880 68 18336256874056218013
23559900 14 17561080293895102717
376196 1 17696158750442047200
513532 50 17917703592140354220
57527295 17 18199486384740561592
57527358 35 16845300409992831600
86090 222 18335699507333324545
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
805.34
13.32
4.35
3.64
18.76
0.12
-0.1
-0.93
12.53
-1.97
-3.48
-3.23
-1.27
2.38
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1736.87
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
443.6
Conformer
RMSD
7
2012.05.21
1
Diverse Conformer
ID List
6
2012.05.21
1
86
12
66
82
70
61
80
69
57
90
40
91
11
72
79
81
41
62
55
28
36
9
89
8
87
58
47
23
18
54
30
5
14
67
38
59
65
85
3
51
68
26
44
13
37
92
84
27
24
77
4
74
71
45
53
21
78
32
25
31
60
29
39
20
7
49
15
56
19
64
17
93
63
22
52
42
6
10
75
48
33
88
43
83
76
73
94
34
16
35
46
50
2
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
50
1 -0.56
10 0.3
11 0.27
12 0.3
14 -0.24
15 0.71
16 -0.05
17 0.42
18 0.05
2 -0.57
20 -0.14
21 -0.15
22 0.28
24 0.41
25 0.27
26 0.26
27 -0.15
28 -0.15
29 -0.15
3 -0.68
30 -0.15
31 -0.14
32 -0.15
33 -0.15
34 -0.15
35 -0.15
36 -0.15
37 -0.15
38 0.08
39 -0.15
4 -0.36
40 -0.15
41 0.28
5 -0.66
6 -0.81
67 0.15
68 0.15
69 0.15
7 0.05
70 0.15
71 0.15
72 0.15
73 0.15
74 0.15
75 0.4
76 0.15
77 0.15
78 0.15
79 0.15
9 0.28
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.05.21
8.2
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
11
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 6 cation
1 7 cation
5 7 14 16 19 21 rings
6 18 20 27 29 32 34 rings
6 19 21 28 30 33 35 rings
6 31 36 37 38 39 40 rings
41
3
3
0
0
0
0
0
1
1