68776170
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
16
7
7
7
7
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
2
2
2
3
3
3
4
4
5
6
6
6
7
7
8
8
8
9
9
10
10
10
12
13
13
14
14
15
15
16
16
17
17
18
5
11
6
8
11
7
9
26
11
12
12
7
10
19
20
21
9
22
23
24
25
27
28
29
13
14
15
16
30
17
31
18
32
18
33
34
1
1
1
1
1
1
1
1
2
1
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
1
1
1
2
1
2
1
1
1
1
6
2
7
10
19
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
0.538
2.2386
4.9563
-0.1597
-1.1124
2.5618
3.8636
3.3322
4.5935
2.6563
0.9123
-1.2619
-2.5779
-3.6849
-2.746
-4.9603
-4.0212
-5.1284
1.7683
4.1631
3.6924
3.0926
3.5395
4.4496
5.4224
5.7939
3.4352
2.8811
1.7089
-3.5908
-1.9035
-5.8225
-4.1527
-6.1213
2.2634
0.2121
-0.6512
-0.1099
1.9874
-1.2187
-1.5529
1.1713
0.7251
-1.5631
0.6365
0.6983
0.1232
0.948
-1.2579
0.3918
-1.8142
-0.9893
-1.8341
-2.5835
-1.5024
2.1641
1.2786
0.8215
1.3882
-0.9118
-0.9867
-2.6263
-1.3555
2.0273
-1.9259
1.0335
-2.8894
-1.4225
0.4157
-0.1179
-0.3251
-0.1332
0.393
0.0578
-0.6888
0.0829
-0.6557
1.5491
0.0174
0.0888
-0.0143
-0.2134
0.085
-0.313
-0.0146
-0.2136
-0.3856
-0.4666
-1.772
-0.3133
1.1549
-1.7395
-0.3847
-0.8448
2.0589
1.6844
2.0583
-0.3035
0.2463
-0.4697
0.064
-0.2913
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
041970EA00000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
39.3229
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
35.748
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10616163 171 18341052934553847279
11045515 52 18187366510680501077
11806522 49 18409451397155147132
12107183 9 17688025314911878065
12516196 113 18131348626701348433
12553582 1 18271513265055990359
12596602 18 14261342566152262919
12788726 201 18340205168165409937
12916748 109 10953737781389043839
13167823 11 18409448089793010863
13288520 33 18342461434845016981
13760787 19 18260828189714171859
14178342 30 17905873796102364290
14251764 18 18272377486455519761
14252887 29 17846787308114199534
14576447 43 18334856117295209482
14790565 3 17619069430777300801
15183329 4 18337100182547995701
15188451 53 15266763517115581053
15196674 1 18411419518362694959
15242433 33 18408041805857381575
15352361 1 18413390938342379639
17804303 29 18411701002477810533
17834072 33 18411420634985412446
17834072 8 18335414652444042629
18186145 218 17967525779313641183
18222031 100 17846205675016227741
200 152 18413671313707268121
20261772 1 17703787045882057574
20281475 54 18339641144301157737
20374829 77 18409726253275959811
20645477 70 18410856546992557070
20871999 31 18333448720936865285
21033648 29 16128363831926587587
21250096 35 18343300366380114897
21267235 1 18412272734953751327
221490 88 18192999433387213315
2215653 11 18341603824855864437
22485316 2 18408319990899634501
22854114 59 9583522022983511845
22950370 63 18341899588634900025
23402539 116 18411979152474581572
23403322 49 18413109468082642439
23557571 272 18059018267986270996
23559900 14 18340761624218066905
239999 70 18412546531182928094
2871803 45 18334013882803504266
2916195 48 12035738651395193022
300161 21 18334287669730765389
3004659 81 18260829272146358678
314173 41 18409450305869385609
314194 84 18272652380735679135
335352 9 18413108343313206405
34934 24 18341888653706225700
351380 3 18342737438197273623
4214541 1 18411138009263765741
465052 167 18059580225685988367
4921388 177 16298678282164671603
5104073 3 18413671301012284193
5283173 99 18261949640135772645
77779 3 18410576192933517917
9709674 26 18192150610600747179
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
354.36
11.15
2.08
0.83
2.62
0.26
-0.18
-3.62
2.02
-0.23
-0.3
-0.57
-0.2
-0.16
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
743.368
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
201.9
Conformer
RMSD
7
2012.05.21
0.6
Diverse Conformer
ID List
6
2012.05.21
1
19
14
23
22
24
13
16
12
21
9
7
18
20
17
11
10
15
8
2
6
4
3
5
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
23
1 0.18
11 0.46
12 0.46
13 0.05
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
2 -0.82
26 0.36
3 -0.9
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
4 -0.57
5 -0.51
6 0.37
7 0.27
8 0.37
9 0.27
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.05.21
3.2
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
7
1 3 cation
1 3 donor
3 2 4 11 cation
3 4 5 12 cation
5 1 4 5 11 12 rings
6 13 14 15 16 17 18 rings
6 2 3 6 7 8 9 rings
18
1
0
1
0
0
0
0
1
1