9584529
1
2
3
4
5
6
7
8
9
10
11
12
13
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21
22
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39
40
41
42
8
7
7
7
6
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
2
2
3
3
3
4
5
5
5
5
6
6
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11
11
12
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15
15
15
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18
18
19
19
20
21
21
22
22
23
17
14
16
4
17
39
20
6
7
24
25
8
26
27
9
28
29
30
31
32
13
12
13
14
12
16
17
33
34
18
19
20
35
21
36
22
37
38
23
40
23
41
42
2
2
1
1
1
1
2
1
1
1
1
1
1
1
1
1
1
1
1
1
3
2
1
1
1
2
1
1
1
2
1
1
1
1
1
2
1
1
2
1
1
1
1
4
-1
3
20
15
38
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
33
34
35
36
37
38
39
40
41
42
0.7088
-1.754
1.7337
2.9218
-7.0376
-7.1515
-6.6916
-7.5693
-5.3779
-3.0277
-0.6279
-1.8546
-4.3048
-2.9276
5.2397
-0.6318
0.6186
6.2195
5.5156
3.875
7.5113
6.8073
7.805
-6.2788
-7.9903
-6.1942
-7.8885
-7.4654
-6.6967
-6.8377
-7.6458
-8.5437
-1.8971
-3.8086
0.2774
6.0028
4.7579
3.7096
1.6958
8.2883
7.0365
8.8107
-0.3401
2.7305
0.5881
0.031
-1.7736
-1.433
-0.5588
-2.6465
0.0065
1.0159
0.9671
0.4118
0.4687
2.1618
-0.2439
2.1169
0.3624
0.053
-1.0197
0.2762
-0.4397
-1.5123
-1.2223
-2.5544
-2.1895
-1.0654
-0.6342
0.209
-0.8591
-3.455
-2.3828
-3.0231
-0.4922
2.6794
2.6316
0.6613
-1.2607
0.8897
1.1131
-0.214
-2.1217
-1.6059
1.7639
-0.9044
-0.0672
0.271
0.313
-1.1758
1.176
-1.9918
0.8395
0.2213
0.307
0.6537
0.5607
-0.5476
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0.7434
-1.3049
0.7421
-0.5682
-1.1191
0.9282
-0.0024
0.4509
0.6636
-1.5612
-1.3187
1.0613
2.2303
-1.8947
-3.0513
-1.6646
1.2575
-0.9158
-0.759
-2.1784
1.4819
-1.4739
-0.9348
-1.8435
1.7975
0.1424
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
00923F9100000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
46.5327
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
40.604
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10 15 13326857734106074547
10595046 47 17822579305240645096
10917259 128 12974421401977491135
11135926 11 17313106333092554651
11181472 205 11169903958529097518
11524674 6 17418375787769518263
12166972 35 17822302271139325892
13540713 5 17170098249883280089
13668630 136 18130232562781355590
13673619 4 18273495684711080137
13782708 43 18273211993335578467
13862211 1 18333735714693233417
13914758 101 13117998902860202197
14344974 204 16772664593946981143
14556957 393 17240495675767891485
14767858 380 17821447962734480507
14931854 50 17095519591445920891
16994733 274 12324229577907004079
1754908 1 16702301252236813458
18643901 69 18343590637444781383
19427546 20 17895193239146016117
20554085 129 11675160427674905404
21150785 3 17095530595510841944
21267235 1 18113627802598047353
21637258 2 18272931644141621633
23389318 12 18261114114530144382
23522609 53 18047507523610551956
23559900 14 17386580179020878592
2838139 119 12468643850352156415
34797466 226 18272942614042139620
3633792 109 15936410026855475212
397830 11 17060045004063986643
406291 66 17915171533332729759
4339292 15 18342727520933060575
445580 167 17967821573954345444
445580 204 11386359340674267911
5104073 3 12750935754894617783
5385378 56 10447662287502819045
5758199 1 9223237347397785053
5937810 71 15213288700601148175
59682541 35 16630802223417601834
5969126 39 18260827086351221637
7226269 152 9367347024925371407
9953998 17 16343708734142122283
999808 66 16774076280644668191
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
452.52
26.03
2.21
1.38
7.64
0.19
-0.18
-21.78
-4.99
-4.04
-1
-0.96
-0.51
-2.16
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
945.574
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
253.7
Conformer
RMSD
7
2009.12.11
0.8
Diverse Conformer
ID List
6
2012.02.08
1
15
18
5
9
17
14
10
19
16
12
3
11
21
22
13
4
7
20
8
2
6
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
30
1 -0.57
10 0.07
11 0.09
12 -0.15
13 -0.07
14 0.16
15 0.09
16 0.16
17 0.54
18 -0.15
19 -0.15
2 -0.62
20 0.3
21 -0.15
22 -0.15
23 -0.15
3 -0.37
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.06
39 0.37
4 -0.51
40 0.15
41 0.15
42 0.15
7 0.2
9 -0.2
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
8
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 acceptor
1 8 hydrophobe
4 5 6 7 9 hydrophobe
6 15 18 19 21 22 23 rings
6 2 10 11 12 14 16 rings
23
0
0
0
1
1
0
0
1
2