21089 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 15 8 8 8 8 8 8 8 8 8 7 7 7 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 3 3 4 4 5 6 7 8 10 10 11 11 11 12 12 13 13 14 14 14 15 15 16 16 17 18 18 19 19 21 21 5 7 8 9 16 17 14 29 15 30 18 20 34 35 13 36 17 19 20 20 22 22 33 15 16 23 17 24 18 25 26 27 28 21 31 22 32 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 14 3 15 16 23 1 1 15 4 17 14 24 2 1 16 2 14 18 25 1 1 17 2 11 15 26 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 -3.6951 -0.8013 -1.4369 0.7503 -2.9997 3.1793 -2.6404 -4.9101 -4.0976 5.2727 1.3169 3.5663 3.9561 -1.4807 -0.0779 -1.9705 0.3762 -2.59 0.8349 2.7177 1.6344 3.0954 -2.1091 -0.1156 -2.6669 0.8184 -1.893 -3.4666 -0.9718 1.6486 -0.2316 1.2661 3.7048 -2.8127 -5.5512 5.6511 -2.002 1.0069 3.8192 3.2341 -0.6528 1.8086 -2.5475 -1.4326 -2.9943 -2.2827 0.4716 -0.3882 -2.6399 2.6202 2.164 1.4969 1.5367 0.3353 -0.8044 0.6867 -1.8507 -1.5852 2.8104 1.4284 1.8522 2.2829 -0.1028 0.6911 3.6415 2.8803 -0.9618 -2.8494 -3.5935 -3.4086 -2.0662 -2.9668 0.0381 1.1308 0.3081 -1.2125 0.6018 0.5633 -1.0597 -0.8644 1.0896 -0.2508 0.2994 0.1439 -0.288 -0.4652 -0.8065 0.4384 0.5002 -0.3271 0.0509 0.3466 -0.1478 -0.0891 -1.3391 -1.6191 1.2066 1.1709 -1.0452 -0.8786 1.1426 -1.3279 0.0193 -0.341 -0.5197 -1.4967 -1.2515 0.3271 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000526100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 29.2092 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 71.144 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10616163 171 18267868276588686358 116883 192 18408315593117224893 12403259 226 18339356371448933720 12506688 2 18341893038841545689 12553582 1 18337686320370347899 12633257 1 17916315947914208795 13004483 165 18339912758470910351 13140716 1 18340773654162617035 13533116 47 17978236286202058363 13544653 18 18341613758672179555 138480 1 15240039435471762141 14251705 54 18337110193351871291 14790565 3 17473824403802903876 14863182 85 17904203981110231988 15352361 1 18410854382424245031 15422964 175 18338228379444741781 17357779 13 18339344332365504911 19141452 34 18268435629152462201 20291156 8 18411982494181014967 20645477 70 17901655296683734967 21452121 199 18336536231039162265 221490 88 18412546492407007066 23557571 272 18263905722496885048 23559900 14 18340194207556732080 2871803 45 18335695040161375115 46194498 28 17606104316247769375 5104073 3 18200025141296355202 6443956 14 18337667646037421045 8809292 202 18265899051336718434 9709674 26 18340480067372993053 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 388.83 8.1 4.33 0.91 1.55 1.3 -0.04 -9.09 -0.26 -1.47 -0.51 -0.44 0.09 0.38 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 798.674 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 225.6 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 44 27 6 41 12 45 21 37 14 43 2 33 11 39 17 10 23 28 36 18 20 35 32 19 30 31 5 40 7 34 16 42 29 15 9 26 38 8 22 24 4 13 3 25 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 30 1 1.51 10 -0.38 11 -0.47 12 -0.66 13 -0.47 14 0.28 15 0.28 16 0.28 17 0.58 18 0.28 19 -0.04 2 -0.56 20 0.84 21 -0.14 22 0.49 29 0.4 3 -0.68 30 0.4 31 0.15 32 0.15 33 0.4 34 0.5 35 0.5 36 0.4 4 -0.68 5 -0.55 6 -0.57 7 -0.77 8 -0.77 9 -0.7 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 14 1 12 donor 1 13 donor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 4 1 7 8 9 anion 5 2 14 15 16 17 rings 6 11 12 19 20 21 22 rings 22 4 4 0 0 0 0 0 1 5