53558323
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
8
7
7
7
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
2
2
2
3
3
4
4
4
5
5
6
7
7
8
8
9
9
10
10
12
12
13
14
15
15
16
16
16
17
17
18
18
19
11
5
11
21
6
7
14
31
32
6
9
12
8
11
14
15
10
20
13
16
13
22
23
17
18
24
25
26
27
19
28
19
29
30
2
1
1
1
1
2
1
1
1
2
1
1
1
1
1
2
2
1
1
1
2
1
1
2
1
1
1
1
1
1
1
2
1
1
2
5
10
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
-0.9261
1.2312
0.1443
-2.0537
2.0875
1.5309
-0.657
-2.1164
3.4713
4.3132
-0.1388
2.3863
3.7716
-2.7683
-2.8402
5.7929
-4.1442
-4.2161
-4.8683
3.8889
1.6375
1.9784
4.4177
-2.3458
6.1659
6.0741
6.2957
-4.665
-4.7796
-5.9395
-2.5439
-1.0565
-2.4708
-1.7276
0.758
1.7661
-0.6648
0.569
-0.23
-0.0096
-0.8432
0.229
-1.5932
1.6376
1.4687
0.96
-0.7947
0.0512
1.1447
-0.61
0.3597
-1.8116
-2.6201
2.6092
2.3122
-1.5498
-0.2908
-0.6823
0.9897
1.8969
-1.2201
0.5036
2.4637
1.6514
-0.7258
-0.4183
0.2876
-1.528
-0.1198
0.2169
0.0281
0.1476
-0.1731
0.1153
-0.4017
0.504
0.4531
-0.614
1.045
0.0611
-0.4783
1.1808
0.4192
-0.4377
-0.6834
0.7719
0.682
1.6508
1.0315
-0.7023
-0.1964
-1.0655
1.8807
0.5253
-2.0722
-1.6469
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
03313C3300000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
69.287
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
40.627
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10 15 18262791986913487856
10608611 8 18335699386963645325
11471102 20 18272652329232578954
11543360 7 14117511086546420008
12119455 92 18412825789560946547
12236239 1 16630246935500849825
12403259 415 18410849971519257832
12403814 3 18334573572918972055
12507560 40 18114462262523524670
12592029 89 18408885105606666586
13140716 1 18199744920333848482
13214271 11 18261110777540982607
13583140 156 17313924394811770344
13675066 3 18335138726259116626
14289901 80 17095529473933663960
15099037 51 18343302570099153998
15196674 1 18270680990915269306
15219456 202 18336266760727781899
15309172 13 18343868818392474643
15653759 3 17967534571001036769
1813 80 13407076938385262034
18186145 218 18060700606580759240
200 152 17917706894827526761
20261772 1 18337391637968262422
204376 136 18272373087470440471
20645477 56 18339633555558468024
20645477 70 18200875063368108430
21033648 29 18340472418189700680
21267235 1 18341622490767992682
21682296 61 18128262173288386774
22182313 1 18337391522278420028
22854114 59 18411984663112768547
23227448 37 18341048639480686270
23402539 116 16702021971956144984
23493267 7 18113611261893006944
23557571 272 17822294539707134349
23558518 356 17905036307502210370
23559900 14 17749956539981245858
25 1 18343577417587977046
335352 9 18343584045360734038
34934 24 18343012312204694202
350125 39 18055635263669655747
3524813 1 18409160008940626412
5104073 3 18271238456406756354
69090 78 18342735247352385431
81228 2 17691946568455839971
8272917 22 17916594111787703535
9999458 23 18187366554125084444
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
370.2
10.33
1.81
0.95
3.52
0.38
0.03
-2.18
-1.55
-0.04
0.4
-0.75
-0.09
0.99
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
819.312
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
197
Conformer
RMSD
7
2011.09.13
0.6
Diverse Conformer
ID List
6
2012.02.08
1
4
5
3
2
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
29
1 -0.57
10 -0.14
11 0.63
12 -0.15
13 -0.15
14 0.1
15 -0.15
16 0.14
17 -0.15
18 -0.15
19 -0.15
2 -0.55
20 0.15
21 0.37
22 0.15
23 0.15
24 0.15
28 0.15
29 0.15
3 -0.63
30 0.15
31 0.4
32 0.4
4 -0.9
5 0.12
6 0.18
7 0.36
8 0.09
9 -0.15
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
1
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
8
1 1 acceptor
1 2 donor
1 3 acceptor
1 4 cation
1 4 donor
6 2 3 5 6 7 11 rings
6 5 6 9 10 12 13 rings
6 8 14 15 17 18 19 rings
19
0
0
0
0
0
0
0
1
64