53377411 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 17 16 8 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 2 2 3 4 5 5 5 6 6 7 7 7 8 8 8 9 10 11 11 12 14 14 15 15 16 16 17 17 18 18 20 20 21 22 23 24 24 25 25 26 19 23 26 13 22 11 13 27 9 12 10 22 30 9 10 14 13 15 12 16 17 18 28 19 29 20 31 21 32 19 33 21 34 35 23 24 25 36 26 37 38 1 1 1 2 2 1 1 1 2 1 1 1 1 1 2 1 1 1 1 2 2 2 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 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 5.1349 -0.0573 -0.7841 3.5285 -2.7213 -1.1997 1.4462 0.8036 -0.6272 1.7837 -3.3346 -2.5609 -1.3801 1.1632 3.1232 -4.6931 -3.1697 2.5028 3.4829 -5.2884 -4.5276 2.3064 1.6449 2.2157 1.2426 -0.0348 -3.2811 0.4107 3.9329 0.4555 -5.2915 -2.5894 2.768 -6.3443 -4.9916 3.2792 1.4679 -0.9558 2.9036 -3.0587 2.6228 -1.6602 1.6724 0.6654 -0.5731 1.7694 1.4326 0.7776 0.8606 0.3568 1.9798 3.1112 1.1278 0.5559 -0.4676 3.4613 2.4696 -0.2666 -0.7787 -1.6773 -2.9966 -4.2494 -5.2737 -4.7649 2.0217 3.8953 0.4144 -0.7739 0.949 -0.8726 4.5108 -0.5096 -1.4199 -4.431 -6.3301 -5.3135 -0.6409 0.3508 2.142 -0.1039 1.3385 -0.7897 -0.01 -0.0914 0.0874 -0.134 0.381 -0.6643 1.2896 -0.2186 -0.3036 0.4869 -1.616 -0.388 -0.4305 -0.4677 -1.5179 -0.0022 0.1756 0.225 0.4087 0.493 2.1107 -0.1944 -0.3525 0.1005 1.3042 -2.4415 -0.4872 -0.3932 -2.2617 0.1343 0.4757 0.6313 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 032E798300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 74.9813 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.703 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10064457 181 18048315840617868021 10090160 65 18411133679520084412 108634 29 17836934764764296534 1100329 8 18410287047599358406 11014199 57 17690278214274893263 11069576 57 18270097051457153991 11135609 187 18409445929303596436 11991303 11 17751651077074230542 12107183 9 17837499553460092865 12156800 1 17474639107737878234 12236239 1 18059019491672616468 12553582 1 17905330628388700982 12788726 201 17560531646567704353 13004483 165 17400073072236424561 13052359 8 18049161369755332856 13140716 1 18411694417823902202 13540713 4 17407690966438184876 13692114 37 17982154923266210342 13785724 45 17693952791352070183 138480 1 18193272983891150678 13911987 19 18116447027247018100 14659021 117 17180524780868187290 14866123 147 17977950416692821946 14931854 50 18198333151635591439 15927050 60 18268996552298401991 16993438 75 17756991473258645259 17138139 8 17698703024791082751 19319366 153 18341606083666043679 19930381 70 18336265626693346867 20028762 73 18343579625713351118 20642791 105 17544468013519418816 20775438 99 17397497019461706237 21133410 171 16453995015848959371 21133410 52 18195219218800874786 21421861 104 18127990632633724505 21796203 349 17761248460190463122 2255824 54 18410011009602468422 4058900 60 18336553788928966733 4409770 3 17832991920320022922 5309563 4 18049161064565248175 550186 72 17615684034997390538 563151 97 18410865351718543212 59755656 520 18264767847520013444 7097593 13 17910679765268587961 9777508 108 17762898071028595248 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 514.11 8.42 6.63 1.18 4.04 11.77 0.17 -6.59 -2.76 -5.27 1.59 1.07 -0.66 -1.22 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1119.934 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 279.6 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 11 22 8 18 20 7 12 16 13 17 6 19 23 5 14 15 9 4 21 24 10 2 3 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 38 1 -0.18 10 0.12 11 0.12 12 0.18 13 0.63 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.18 2 -0.08 20 -0.15 21 -0.15 22 0.71 23 -0.05 24 -0.15 25 -0.15 26 -0.11 27 0.37 28 0.15 29 0.15 3 -0.57 30 0.37 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 4 -0.57 5 -0.55 6 -0.63 7 -0.55 8 0.09 9 0.36 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 9 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 acceptor 1 7 donor 5 2 23 24 25 26 rings 6 11 12 16 17 20 21 rings 6 5 6 9 11 12 13 rings 6 8 10 14 15 18 19 rings 26 0 0 0 0 0 0 0 1 10