644731
1
2
3
4
5
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7
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9
10
11
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13
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18
19
20
21
22
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29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
8
8
8
8
8
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
1
1
1
1
1
1
2
2
3
3
4
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17
19
19
19
20
20
20
21
21
21
22
22
23
24
24
24
7
21
8
34
15
44
16
24
18
23
11
18
8
9
11
10
25
14
26
27
12
28
29
13
13
30
31
16
15
32
33
19
20
17
18
22
35
36
37
38
39
40
41
42
43
23
45
46
47
48
49
1
1
1
1
1
1
1
1
1
1
1
2
1
1
1
1
1
1
1
1
1
1
1
2
1
1
1
1
1
1
1
1
1
2
1
1
1
1
1
1
1
1
1
1
1
2
1
1
1
1
1
7
1
8
9
11
3
1
8
2
7
10
25
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
39
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41
42
43
44
45
46
47
48
49
-1.4404
-2.1919
-4.7046
3.5048
1.6794
0.2974
-1.0526
-0.9085
-2.1683
-0.1938
0.2508
1.2167
1.2857
-2.3327
-3.4862
2.4595
2.5372
1.4401
-3.6093
-3.3011
-0.447
3.492
2.9218
4.751
-0.3377
-3.1206
-1.9453
-0.1554
-0.7613
1.8488
1.6218
-1.4577
-2.4916
-2.0581
-2.7095
-3.782
-4.4692
-2.342
-4.1018
-3.3677
-0.4996
-0.6952
0.5881
-4.8201
4.471
3.2534
4.6249
5.2595
5.38
1.07
3.3384
-0.9476
0.7863
-2.727
-0.8003
1.203
2.7169
0.5541
2.9862
0.4451
2.4149
1.0153
-0.9199
-1.6249
0.2735
-1.0123
-1.4654
-3.0697
-1.6078
1.5965
-2.0589
-3.0761
0.9096
3.2382
1.0636
0.6511
4.0633
2.5543
3.0575
2.4434
-1.5026
-1.0246
4.2861
-3.6518
-3.1015
-3.5673
-2.0445
-2.1733
-0.5918
1.0274
2.6295
1.5392
-0.9692
-2.0857
-4.0621
1.0356
1.7971
0.0412
1.9072
0.2429
-0.3653
-1.384
1.0651
0.8395
0.5308
0.2691
-0.3055
-1.0503
0.2964
-1.0142
-0.4632
0.0616
-0.6806
-0.6662
-0.1184
0.6038
-0.1853
-2.1995
2.7684
-0.0874
0.6416
-0.7064
1.0429
-0.1174
-1.3732
-1.2546
-1.884
-0.3882
-2.0328
-0.2271
1.1416
0.0712
-0.4096
0.8966
-0.6481
-2.4956
-2.6906
-2.602
3.7028
3.0332
2.4216
0.6
-0.5427
0.9323
0.3747
-1.0947
-0.9179
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
0009D67B00000009
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
85.1457
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
50.891
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
11578080 2 18128515133486687233
12035759 4 18336835276821863902
12403259 327 13829311496857800415
12403260 363 18334857243114964660
12553582 1 18340762745378630415
12596599 1 17984717623188566758
12788726 201 18059582347684370161
13004483 165 18337660911264787927
13032168 30 18270413779525052816
13083527 12 17970043627077629186
13140716 1 17971767566620254360
13583140 156 15625088708599651454
13911987 19 17752789075576976772
14178342 30 17975957796722779786
14787075 74 17771903007215678280
15099037 8 18337951169317905942
16945 1 18335709398173547352
17349148 13 18113052749336893922
17492 54 17897170336813301580
19591789 44 17471018445828473555
20291156 8 18412541016081280567
21452121 199 18265027276128731155
21634736 98 18262520278112120166
23402539 116 18339083791159504716
23419403 2 16960068567977111824
23557571 272 17987508226538810930
23559900 14 17839450099977813978
23598288 3 18130508526850750007
238 59 17751085927374730662
2748010 2 17680451973794625988
46194498 28 17459462446014216999
463206 1 18264771136964126695
7164475 11 18337950086891026686
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
459.58
6.91
4.02
1.62
0.61
0.2
-0.62
-4.94
2.78
0.56
-0.2
0.5
0.53
-1.82
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
986.588
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
254.3
Conformer
RMSD
7
2009.12.11
0.8
Diverse Conformer
ID List
6
2012.02.08
9
24
23
29
13
30
10
28
20
18
25
2
8
27
7
26
19
11
17
6
15
16
1
14
32
12
22
4
5
21
31
3
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
22
1 -0.56
11 0.17
12 0.14
13 -0.14
15 0.28
16 0.08
18 0.4
2 -0.68
21 0.28
22 -0.15
23 -0.01
24 0.28
3 -0.68
34 0.4
4 -0.36
44 0.4
45 0.15
46 0.15
5 -0.28
6 -0.57
7 0.42
8 0.28
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
5.8
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
10
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
3 15 19 20 hydrophobe
5 5 17 18 22 23 rings
6 6 11 13 16 17 18 rings
6 7 8 10 11 12 13 rings
24
2
0
2
0
0
0
0
1
1