382514 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 8 8 8 8 8 8 8 8 8 8 6 6 6 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 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 10 11 11 11 12 12 12 13 14 17 17 18 18 19 20 21 21 22 22 23 23 24 24 25 26 29 30 31 31 31 32 32 32 13 19 14 20 15 29 16 30 25 37 26 38 27 39 28 40 29 30 13 16 17 14 15 18 15 16 19 21 20 22 23 24 25 33 26 34 27 35 28 36 27 28 31 32 41 42 43 44 45 46 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 1 1 2 1 1 2 1 2 1 2 2 2 1 1 1 1 1 1 1 1 2 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 -1.8816 1.8817 0.9299 -0.9302 -6.2713 6.2718 -6.6743 6.6746 0.9111 -0.9117 -1.3923 1.3924 -0.8758 0.8759 0.4872 -0.487 -2.8096 2.8099 -3.0545 3.0547 -3.9106 3.9107 -4.3282 4.3284 -5.2035 5.2037 -5.406 5.4061 1.1104 -1.1108 1.592 -1.5929 -3.7671 3.7673 -4.4655 4.4657 -7.0858 7.0861 -6.6286 6.6291 2.547 1.7388 0.8453 -2.5484 -1.7388 -0.8468 1.9575 -1.9575 2.6239 -2.6236 -1.2916 1.2915 1.4447 -1.4444 2.5731 -2.5734 -0.2514 0.2513 1.0405 -1.0405 1.3216 -1.3216 -0.1063 0.1062 1.264 -1.2639 -0.9825 0.9825 1.8301 -1.8302 -0.4419 0.4419 0.9399 -0.94 3.1539 -3.1539 4.5704 -4.5702 -2.059 2.0591 2.9054 -2.9055 -0.7593 0.7589 2.4163 -2.416 4.5966 4.9804 5.176 -4.5959 -4.9807 -5.1757 -0.2996 -0.3 -0.3004 -0.3002 -0.3005 -0.2986 -0.2997 -0.2989 2.0401 2.0403 -0.2994 -0.3 -0.2997 -0.2998 -0.3 -0.2995 -0.2992 -0.3002 -0.2998 -0.3001 -0.299 -0.3002 -0.2996 -0.2997 -0.299 -0.2995 -0.2992 -0.2993 0.9814 0.9815 0.874 0.8738 -0.3008 -0.3019 -0.2998 -0.2995 -0.3008 -0.2981 -0.2999 -0.2989 0.3435 1.8772 0.3547 0.3441 1.8769 0.3534 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0005D63200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 76.4153 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.384 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10675989 125 17109307205756558189 10906281 52 18269857379132870916 10930396 42 18192123016021375272 1100329 8 18410856589704560669 11112241 14 16484416672785221552 11578080 2 16986577917555239210 11607047 403 15618016993570703751 12166972 35 18260271824362808588 12516196 113 18272367551368300812 12788726 201 18268147548895397378 13140716 1 18122626329516965993 13402501 40 18410573980856484020 140371 6 18271257062031066860 14787075 74 18410572859885889527 14790565 3 18336550408641940101 14849402 71 18341620355953729065 15196674 1 18410855430063391062 15927050 60 17696748132030357340 18608769 82 18261961834149013787 18681886 176 18201708553669927691 20028762 73 18343860044154903167 20642791 105 17976809897123505200 20642791 239 18191609616779106268 20832881 197 18343018874392684529 21033648 29 18187909690946691365 21133410 127 17827062220148582341 21267235 1 18340493279240976558 21279426 13 18338798914062254661 21703447 108 17835793475905736298 23559900 14 18341042012842546521 24771293 8 17844508085320055592 283562 15 18123755244902651408 3004659 81 18334014957025292014 3178227 256 18336560339302271233 335352 9 18410573980856484461 3383291 50 18408321103070253370 350125 39 18411419518811542757 4073 2 18113907073465380643 4093350 32 16415203420833878256 4258327 124 17241915214346622502 4340502 62 16298392326925134818 484989 97 18262524813882564259 5171179 24 18054226806602186650 5486654 2 18336270050662311382 59755656 520 18113615677193785687 6138700 20 18337391530705239686 9709674 26 18195523924858738463 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 599.85 12.8 4.42 0.98 0 0 0.51 0 -3.05 0 2.22 0 0 1.17 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1374.079 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 312.1 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 1 2 3 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 36 1 -0.28 10 -0.57 13 0.14 14 0.14 15 0.08 16 0.08 19 0.14 2 -0.28 20 0.14 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.08 26 0.08 27 0.08 28 0.08 29 0.66 3 -0.23 30 0.66 31 0.06 32 0.06 33 0.15 34 0.15 35 0.15 36 0.15 37 0.45 38 0.45 39 0.45 4 -0.23 40 0.45 5 -0.53 6 -0.53 7 -0.53 8 -0.53 9 -0.57 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 13 1 1 acceptor 1 10 acceptor 1 2 acceptor 1 5 donor 1 6 donor 1 7 donor 1 8 donor 1 9 acceptor 5 1 11 13 17 19 rings 5 2 12 14 18 20 rings 6 11 12 13 14 15 16 rings 6 17 19 21 23 25 27 rings 6 18 20 22 24 26 28 rings 32 0 0 0 0 0 0 0 1 15