60190974 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 49 50 51 52 53 54 55 56 57 58 59 60 61 62 8 8 8 8 7 7 7 6 6 6 6 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 19 19 20 20 21 22 22 23 24 25 25 26 27 27 28 28 29 29 29 30 31 31 31 32 32 32 33 33 33 13 45 14 18 24 33 8 10 14 11 15 18 18 22 48 9 11 34 10 12 35 13 36 37 38 16 17 39 40 15 41 42 19 43 20 44 21 46 21 47 23 24 25 26 27 28 49 29 30 50 30 51 31 32 52 53 57 58 59 54 55 56 60 61 62 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 3 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8 5 9 11 34 1 1 9 8 12 10 35 2 1 10 5 9 13 36 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 49 50 51 52 53 54 55 56 57 58 59 60 61 62 0.5418 -1.9014 -2.5308 -6.9145 -0.3677 -2.1984 -4.2921 0.0754 1.4036 0.9561 -0.8447 2.7181 1.4106 -1.6216 -2.6919 3.9375 2.6909 -2.9827 5.1298 3.8832 5.1027 -5.1208 6.3239 -6.4153 -4.6299 7.3511 -7.2191 -5.4338 8.6101 -6.7284 9.8077 8.6586 -6.7079 0.0887 1.4045 1.0383 -0.5611 -0.8439 1.3906 2.4268 -3.3277 -3.2939 3.968 1.7682 0.8656 6.0724 3.8465 -4.6994 -3.6262 -8.2289 -5.0504 8.6545 -7.3538 9.5803 7.8126 8.6162 10.7479 9.789 9.8138 -7.0811 -7.2644 -5.644 3.681 3.9879 -1.6505 0.1337 2.3069 0.5739 -0.4514 1.0116 1.7222 2.8727 0.5695 0.9832 2.8559 2.8395 1.8521 1.6476 -0.3511 -0.6036 0.9779 -1.0208 -0.3563 -1.4386 -1.0426 -1.1256 -2.7339 -1.6199 -2.1079 -3.7162 -2.3287 -3.4033 -1.4557 -3.6551 1.0458 0.3083 2.0618 3.8621 -0.4206 1.2602 1.8518 3.2523 1.6495 2.3276 2.6868 -0.9129 3.6621 1.5094 -2.0624 0.4783 -3.0331 -1.8717 -4.7236 -2.5417 -4.1678 -4.2003 -4.2944 -3.5022 -1.9654 -0.5116 -1.2097 2.027 0.7201 1.1361 -2.2534 -0.2536 1.6414 -0.1425 0.0632 1.0799 0.7091 0.5389 0.8769 -0.0472 1.6536 0.5726 -1.4871 0.0821 0.527 0.7038 0.1666 1.1725 0.4291 -0.1082 0.0229 0.1199 -0.258 -0.2943 -0.0442 -0.4928 -0.8728 -0.6225 -0.7828 -1.0369 -0.4164 -0.0282 -1.2189 -0.3032 1.9272 0.4178 2.021 2.5051 -1.9246 -1.5769 -0.3405 1.3088 1.0201 0.0744 -3.1701 0.5362 -0.4187 0.7455 0.2306 -1.1975 -0.7566 -1.8579 -1.4885 -0.2578 -0.305 1.0564 -0.6521 -0.9726 0.6518 -0.9129 -2.1033 -1.4595 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 039670FE00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 102.1995 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 56.127 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 10879989151632020998 10369192 42 10809343347329786459 10622 236 17484508294440540151 11135609 99 17989205979887385070 11393246 34 18342742879873078914 11497681 19 18413109485663665540 11963148 33 18265051328748331850 12522641 126 18263088868043507676 12645989 146 18412549829459751274 13631057 29 18338238164002422856 13782708 43 18202567280751335570 14068700 675 18411984671460512808 14931854 50 17894346674820712090 15183329 4 18114731733815677683 15392192 29 18262254269196293019 15510800 12 17988650657864401710 16126227 98 9151169857180525554 16993089 31 17273993354713509726 16994733 274 11386363768310432684 18603816 31 17203314620981067415 19301676 85 18335985375704019610 19438510 23 8790888471270631532 20028762 73 18202286909750856326 20105231 36 18260838142082708851 2026 5 18201998867769384359 21307412 95 18114467846187121763 21424621 283 9007060158484025404 23389318 12 18337117843648682750 23559900 14 18265891544245835225 255183 451 18409450298129316468 3004659 81 18189607418899475161 4339292 15 18337669725445391306 4353968 344 18263362483151022738 44280117 145 18338802213663020908 44802255 64 13984957220450571594 46194498 28 17533767463109558389 504579 68 17676211247846049674 5718773 13 18343302565857427978 5776283 40 11314318260495988966 6081469 158 18333733490311650214 9689198 14 11386361526316768882 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 640.7 25.67 4.84 1.25 30.27 0.12 -0.16 -34.47 -7.22 -1.69 -1.78 -0.7 0.57 -0.08 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1365.895 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 354.2 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 12 11 34 55 31 45 5 7 8 52 39 9 38 49 27 50 44 51 20 37 24 28 41 26 10 4 58 59 57 22 14 13 47 19 53 35 48 40 54 17 6 16 29 23 21 32 2 33 42 25 18 36 30 15 43 46 56 3 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 41 1 -0.68 10 0.22 11 0.3 12 -0.11 13 0.28 14 0.57 15 0.36 16 -0.15 17 -0.15 18 0.69 19 -0.15 2 -0.57 20 -0.15 21 0.07 22 0.12 23 -0.07 24 0.08 25 -0.15 26 -0.2 27 -0.15 28 -0.15 29 0.2 3 -0.57 30 -0.15 33 0.28 4 -0.36 43 0.15 44 0.15 45 0.4 46 0.15 47 0.15 48 0.37 49 0.15 5 -0.51 50 0.15 51 0.15 53 0.15 6 -0.66 7 -0.55 8 0.22 9 0.11 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 11 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 7 donor 3 29 31 32 hydrophobe 4 5 8 9 10 rings 6 12 16 17 19 20 21 rings 6 22 24 25 27 28 30 rings 6 5 6 8 11 14 15 rings 33 3 3 0 0 0 0 0 1 4