25237437 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 16 8 8 7 7 7 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 4 4 5 6 6 7 7 8 8 9 9 10 10 10 11 12 13 13 13 14 14 14 15 15 15 16 16 17 17 18 18 18 19 19 20 20 21 22 2 3 4 7 5 31 16 21 22 8 9 11 13 12 14 11 12 15 23 24 25 26 27 28 29 30 32 33 34 17 18 19 20 35 36 37 21 38 22 39 40 41 2 2 1 1 1 1 2 2 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 5 -1 4 16 18 17 2 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 1.6843 1.4674 2.6391 0.1804 -0.8139 -4.9547 2.1626 2.3249 2.3774 2.9167 2.7019 2.7544 2.1033 2.2132 3.3196 -1.9469 -2.9924 -2.2639 -3.9004 -3.0644 -4.8537 -4.0551 2.8264 2.9211 2.4422 1.0422 2.6818 1.1691 2.9091 2.4797 0.1168 2.4315 3.9458 3.9046 -1.7256 -3.3334 -1.9635 -3.874 -2.3816 -5.5811 -4.1549 1.9779 2.0326 2.8679 2.1111 1.1179 -1.715 0.3266 -0.0373 -0.6118 -2.2782 -1.3397 -1.9142 0.9405 -0.2587 -3.6707 1.1702 0.1671 2.1896 -0.2558 -0.3499 -1.1901 -1.28 -1.6309 -2.652 0.5167 1.1563 1.8579 -0.0513 0.5254 -1.1193 2.5806 -4.2967 -4.1102 -3.6923 1.9305 2.2465 3.1887 0.0957 -0.0445 -1.5572 -1.7125 -0.5766 -2.0097 0.0552 0.2172 -0.1464 -0.5087 -0.1615 1.1753 -1.1708 0.4934 1.5027 -0.8433 2.2832 -2.6133 0.8435 0.4866 0.1407 1.5617 1.1052 -1.1481 0.7331 -1.4193 2.543 -1.6247 3.2374 2.4215 2.169 -2.8671 -2.9273 -3.2419 1.1264 0.9752 0.0596 1.7692 2.4778 1.777 1.2316 2.1303 -1.9337 1.4496 -2.4094 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 018117BD00000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 62.5922 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.541 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10042902 136 18194969535102952366 10090160 65 18052819440277406341 11578080 2 18189324689524165884 11991303 11 17174913346598930236 12363563 72 18334852779899885875 12403259 327 17270306583975674520 12633257 1 16702007669704740027 13224815 77 18343585174599541871 13533116 47 18341050826510765307 14178342 30 17986395473268106003 14848160 33 18334287686958354091 14863182 85 18335979891335717536 150020 26 16413256047964284215 15664445 248 18192441981161671517 17818456 19 18200042716398008249 18981168 100 10519693544510910245 20291156 8 18411140190917020651 20600515 1 17769377119758481880 20645477 70 18041275577760684857 20775530 9 18118963581476444715 21421861 104 18272098218316890153 21731516 1 18190751838251753544 21756936 100 14402612300330579378 235170 7 17023468676409471455 23559900 14 17417547838471122325 238 59 16588320417765277424 25222932 49 17910393115389750623 3797600 57 15552739970943281754 6669772 16 18193282021499412996 6823239 73 16486707955499450541 7808743 9 9654132676736242618 8988823 20 16987981904453101553 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 429.92 8.79 3.22 2.04 10.81 0.39 -0.45 6.28 0.58 -2.62 0.48 -1.1 -0.21 -1.42 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 894.784 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 246.7 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 3 12 34 63 53 24 11 52 35 58 68 20 44 1 57 50 13 64 40 54 49 32 22 48 65 4 33 46 59 47 36 19 37 69 62 16 26 55 5 56 25 23 7 14 43 66 28 2 61 51 10 9 39 72 71 67 38 41 18 42 29 15 45 70 31 17 6 60 27 8 30 21 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 1.45 10 -0.14 11 -0.15 12 -0.15 13 0.14 14 0.14 15 0.14 16 0.3 17 0.09 18 0.06 19 -0.15 2 -0.65 20 -0.15 21 0.16 22 0.16 23 0.15 24 0.15 3 -0.65 31 0.42 38 0.15 39 0.15 4 -0.58 40 0.15 41 0.15 5 -0.43 6 -0.62 7 -0.01 8 -0.14 9 -0.14 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 7 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 6 6 17 19 20 21 22 rings 6 7 8 9 10 11 12 rings 22 0 0 0 1 1 0 0 1 2