16195481 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 43 44 45 46 47 48 16 16 8 8 8 8 7 7 7 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 2 3 3 4 4 7 7 7 8 8 8 9 9 10 10 11 11 11 11 12 12 13 13 13 14 14 16 17 17 18 18 19 19 20 20 21 21 22 24 25 27 27 27 28 28 28 5 6 10 21 26 22 27 23 28 12 15 33 16 26 38 15 26 41 42 12 14 29 30 31 32 15 16 17 18 19 20 22 34 24 35 25 36 23 37 24 25 23 39 40 43 44 45 46 47 48 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 2 1 2 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 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 43 44 45 46 47 48 -4.872 4.0926 1.5005 3.8233 -5.1386 -4.2009 0.4083 3.8553 2.1563 -6.3361 -1.7864 -0.3916 2.1013 -2.5583 1.5573 3.2679 1.5075 -2.4555 -3.3571 3.8496 -3.9777 2.0879 3.2554 -3.1697 -4.0714 3.3099 0.5264 5.0157 -2.3526 -1.7132 0.0886 -0.4857 0.0809 0.5978 -1.8451 -3.4358 4.7564 4.7051 -3.0888 -4.6992 -6.5278 -7.1709 -0.3186 0.1605 0.9697 5.3283 4.8362 5.8324 -1.5238 3.8566 -3.0142 -3.3612 -1.194 -2.7729 2.0369 1.3259 2.7835 -1.4383 3.0234 3.1988 0.4093 1.8846 1.7943 0.2252 -0.6862 0.6157 2.1283 -1.038 -0.2065 -1.9525 -2.1284 -0.4365 1.0759 2.5914 -3.742 -3.4555 3.9559 2.8637 4.0697 3.4032 1.3637 -0.586 0.4237 3.1234 -1.1091 1.1883 -1.4252 1.2792 -2.1828 -1.1049 -3.096 -4.5621 -4.1635 -4.5049 -3.1945 -2.8742 -0.9969 -1.7545 1.4561 -0.0233 -2.39 -0.6651 1.0998 -1.0518 -0.228 -0.1202 1.4785 0.8798 0.3176 0.8578 0.3842 -0.4229 0.9502 1.4059 -0.2483 -0.5402 -0.2805 0.8349 0.092 0.833 -0.8211 -0.958 0.7114 -0.8002 1.3567 2.5626 1.3404 -0.1942 1.7827 1.5331 2.2831 -0.6766 -1.1314 -1.5907 1.2761 -1.6841 0.5613 -0.6175 0.4519 1.3352 -0.1962 -0.7837 -1.8487 -0.3588 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00F71F9900000024 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 78.3913 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 60.945 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10622 236 18269265781774452607 10928967 22 17916865850042061999 10940486 97 17979086985520201340 11069576 57 18411976987948227852 11315621 136 18409731746707969062 11387372 6 11734632788209664492 11607047 403 18128234849159461738 12553582 1 17756436963052616984 12788726 201 17917721163052250321 13009979 54 17987521416098196216 13726171 33 17488204705897813633 13911987 19 17901687164703632100 14117953 113 17984702208703903077 14415361 349 17696470681031737342 14931854 50 18339082695652791621 15537594 2 18200883997316568277 17138139 8 17984696981063922613 17909252 39 18273214231071763666 19319366 153 18267017452410017222 20775438 99 17624661916330739359 20775530 9 18339349774247369563 21054139 6 18340773736453369540 21634736 98 18264497191423320984 22393880 68 18338514136271556093 235170 7 17531514478027246189 23559900 14 18339910520708748353 238 59 18261671588068044827 238918 7 16329615506717299377 24771293 8 18339645530744577178 312425 83 18040704849659213445 4017518 198 16832346801617966037 4280585 95 18118961383043279218 44062 13 18268423547773299477 4409770 3 17542805543432566120 46194498 28 18040428923727027141 463206 1 18340770330126896993 4756261 7 18048558717451347946 7471813 234 18340482271034061842 86090 222 17621870316362615299 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 540.52 11.74 5.49 1.51 9.49 0.6 -0.32 5.48 -6.19 -5.63 -0.23 0.75 -0.37 -2.86 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1135.3 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 308.5 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 36 49 63 31 61 44 21 65 12 13 40 14 27 19 53 29 32 41 6 64 50 22 37 23 43 33 56 4 59 26 51 58 52 42 34 30 20 45 48 11 28 24 54 7 16 25 10 1 60 46 15 57 3 47 66 39 62 17 55 8 18 35 9 38 2 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 38 1 1.45 10 -0.98 11 0.14 12 0.37 13 0.09 14 -0.14 15 0.41 16 0.12 17 -0.15 18 -0.15 19 -0.15 2 -0.38 20 -0.15 21 -0.01 22 0.08 23 0.08 24 -0.15 25 -0.15 26 0.65 27 0.28 28 0.28 3 -0.36 33 0.4 34 0.15 35 0.15 36 0.15 37 0.15 38 0.37 39 0.15 4 -0.36 40 0.15 41 0.42 42 0.42 5 -0.65 6 -0.65 7 -0.82 8 -0.55 9 -0.66 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 10 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 donor 3 7 9 15 cation 6 13 16 17 20 22 23 rings 6 14 18 19 21 24 25 rings 6 8 9 13 15 16 26 rings 28 0 0 0 0 0 0 0 1 6