14854591
1
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39
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41
42
43
44
45
46
47
48
8
8
8
8
8
8
8
8
7
7
7
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
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3
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27
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29
10
14
14
22
19
26
20
28
22
26
27
28
12
13
32
15
18
26
44
45
13
14
30
15
31
16
33
34
17
19
35
18
20
21
36
37
23
24
38
25
24
39
27
40
41
42
43
29
46
47
48
1
1
1
1
1
1
1
1
2
2
2
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
1
1
1
1
2
2
1
1
1
1
1
1
1
1
1
1
1
1
1
12
9
13
14
30
3
1
13
9
12
15
31
3
1
14
1
2
12
16
3
1
16
14
17
19
35
3
1
2
5
10
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
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46
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48
1.1054
2.9831
0.8591
-1.2144
2.9911
1.6786
-5.7368
-1.2018
1.9526
-0.2168
0.769
1.4157
0.5025
1.5809
-0.2213
0.7953
-0.7035
-1.1646
1.2044
-1.6269
-2.5432
3.557
-2.9958
-3.453
5.0178
1.1491
-4.8817
-1.0266
-0.5753
1.4349
-0.0385
2.2481
-1.2378
0.2831
0.9689
0.7024
2.2849
-2.9037
-3.6952
5.5075
5.4752
5.1495
-5.1842
0.9116
0.3327
0.3988
-0.4807
-1.3143
-1.8774
-0.9851
2.4129
1.9451
-0.0126
3.3911
-0.0874
0.8293
-3.5364
-2.2995
4.6653
-2.179
-3.3805
-1.244
-3.5725
0.0936
-0.1498
-1.3469
1.1358
0.7899
-1.579
-0.3616
0.5484
-0.6329
-0.1572
3.4809
-0.8826
1.8377
3.1546
-1.7113
-3.7334
-3.8512
-3.9413
-4.3355
0.5048
0.9506
1.1281
-2.5001
1.2907
-1.1238
0.3424
0.4754
-1.8359
5.5537
4.6877
3.4171
3.0747
3.9262
-1.5149
-0.4249
-0.6877
0.8321
1.6705
-2.6038
-0.1599
2.89
0.7981
-1.267
-0.9198
0.886
0.7625
-0.3054
-0.5395
-0.1179
-0.2419
-0.8276
-1.1781
0.2367
-0.9239
0.6433
0.1291
-0.4508
0.3789
-1.5012
-0.5592
2.2189
2.7775
1.8606
1.6288
1.7216
-0.3613
-1.145
0.8795
-2.1363
-1.3506
-1.3771
0.5068
0.2368
1.2377
-0.5026
-1.0251
-1.3879
-0.0041
2.3579
3.864
2.5483
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
00E2A9BF00000004
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
100.705
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
51.387
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10165383 225 12679453214091287473
1100329 8 18264485268383350830
11578080 2 17765683885817625296
12293681 160 17914354595327933369
12788726 201 17987534743503573888
13004483 165 18046892789361958347
13140716 1 18193271021307341767
13965767 371 17622183268732852920
14223421 5 18052813646181504959
14787075 74 18058435659608488963
14955137 171 18260832617936555278
15420108 30 17551542962405623880
16945 1 18262224599462335927
20510252 161 17845932927249727267
20600515 1 18268698567292552564
20642791 178 18336826523921042725
20691752 17 18119551863663422646
20739085 24 18267313032123014255
23419403 2 16686472850610130446
23559900 14 18262784277446872823
3380486 145 15889970692877986411
350125 39 18126277546167988394
35225 105 16600746166364669012
3797600 57 17702652259877887338
392239 28 17917134078817548562
394222 165 18190471647570361313
469060 322 18334857173772859632
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
534.91
6.28
4.91
2.06
3.89
2.36
-0.96
-1.5
0.14
-2.16
0.74
-0.32
2.24
-1.93
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1162.832
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
285.5
Conformer
RMSD
7
2009.12.11
1
Diverse Conformer
ID List
6
2012.02.08
4
27
28
22
50
52
13
41
10
44
26
37
46
45
3
48
6
21
25
5
30
39
34
19
47
51
8
33
40
53
16
20
43
11
35
12
9
2
42
15
36
7
38
29
14
24
18
1
32
49
31
17
23
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
37
1 -0.26
10 -0.49
11 -0.8
12 -0.04
13 -0.04
14 0.65
15 0.46
16 0.14
17 -0.14
18 0.1
19 0.28
2 -0.43
20 0.08
21 -0.15
22 0.66
23 -0.15
24 0.09
25 0.06
26 0.78
27 0.42
28 0.66
29 0.06
3 -0.43
30 0.1
31 0.1
32 0.36
38 0.15
39 0.15
4 -0.23
43 0.06
44 0.37
45 0.37
5 -0.57
6 -0.57
7 -0.57
8 -0.57
9 -0.68
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
8.8
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
10
1 11 donor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 cation
1 9 donor
6 1 10 14 16 17 18 rings
6 17 18 20 21 23 24 rings
7 1 9 10 12 13 14 15 rings
29
4
0
4
0
0
0
0
1
2