3622726
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
33
34
35
36
37
38
8
8
8
7
7
7
7
7
7
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
2
-1
8
1
1
1
2
3
4
4
4
5
5
6
6
6
7
7
8
9
9
9
10
10
10
11
11
11
12
12
12
13
13
14
14
15
16
19
19
19
20
20
20
10
13
8
8
14
15
30
15
17
17
19
20
17
18
16
18
37
38
11
14
21
12
22
23
13
24
25
26
27
28
29
16
18
31
32
33
34
35
36
1
1
1
2
1
1
1
2
1
1
1
1
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
1
1
10
1
11
14
21
3
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
33
34
35
36
37
38
3.8134
0.0232
1.5114
1.0172
-1.1552
-3.3135
-2.789
0.364
-2.2452
2.851
2.6094
3.9702
4.4241
1.5974
-0.2572
-0.584
-2.3728
-1.8654
-4.649
-2.9498
3.3102
1.8842
2.2637
4.6353
3.9548
5.5113
4.0786
1.8608
0.8973
1.4841
-4.6132
-5.1629
-5.2669
-2.1181
-3.7802
-2.6555
-3.1879
-1.8775
-0.6865
3.5308
2.1152
-0.2665
-1.0043
-1.721
0.5496
2.3739
2.8365
-1.6412
-1.3025
-0.8088
-0.0509
-1.5792
0.0147
1.3185
-0.6736
1.5264
-1.4584
-3.0729
-2.6334
-0.4931
-2.1631
-1.6616
-0.1905
-0.054
0.9879
-1.8113
-2.3555
0.4476
-1.0728
-0.7281
-2.3626
-3.4342
-3.7741
-3.1193
2.9345
3.6193
0.6831
-0.0408
0.7341
1.0393
0.4612
-0.1161
-0.3893
0.3007
-0.6595
0.2045
-1.2563
-1.6793
-0.4498
1.0553
0.5594
0.1933
-0.0097
-0.2743
-0.6122
0.2563
0.2921
-1.3895
-1.836
-1.86
-2.5805
-0.3324
-0.475
2.094
0.7264
1.5862
-1.6371
0.0226
-0.6281
-0.3587
0.1217
1.3107
-1.0184
-0.1335
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
0037474600000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
89.2739
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
50.827
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10498660 4 18338518534666285470
11578080 2 17098580627586258396
11640471 11 17460895994280479556
116883 192 18412537739194943045
12054548 360 18410855481766671566
12173636 292 17904757778393354877
12553582 1 18409448094257134211
12841375 25 18338799017595409707
14790565 3 17907300949152943041
15475509 8 18129115437524249815
16945 1 18122615063939321433
17357779 13 18272638061383104447
17492 54 18120389893392123236
192875 21 17312825987581355654
19422 9 12103546581842438286
19765921 60 17386856006294423832
20645476 183 17755583737423154563
20645477 70 18124304176336169183
20871999 31 18410572843043663015
22182313 1 18268407166193136377
22213442 358 18412544340069222482
23352939 185 18271534185878580201
23382010 3 17168147900553959946
23402539 116 18336543829437682342
23557571 272 18271524209033548106
23559900 14 18267294516365857969
23566358 2 18337662113692458053
2748010 2 18267845290050046001
352729 6 17688858745068733731
7364860 26 18126561460337489433
84936 31 17345462872590435608
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
364.1
7.62
3.37
1.07
1.73
2.18
-0.19
-4.95
-2.46
-2.34
0.05
0.89
-0.27
0.42
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
758.57
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
206.8
Conformer
RMSD
7
2009.12.11
0.8
Diverse Conformer
ID List
6
2012.02.08
1
13
10
2
16
8
14
3
12
11
4
15
5
6
9
7
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
21
1 -0.56
10 0.28
13 0.28
14 0.37
15 0.41
16 0.13
17 0.72
18 0.41
19 0.37
2 -0.52
20 0.37
3 -0.52
30 0.4
37 0.4
38 0.4
4 -0.87
5 -0.62
6 -0.84
7 -0.62
8 0.91
9 -0.9
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
6
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
10
1 1 acceptor
1 2 acceptor
1 2 anion
1 3 acceptor
1 4 donor
1 9 cation
1 9 donor
4 5 6 7 17 cation
5 1 10 11 12 13 rings
6 5 7 15 16 17 18 rings
20
1
0
1
0
0
0
0
1
13