24747525 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 16 9 9 9 8 8 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 7 8 8 9 9 9 10 10 11 11 11 12 13 13 13 14 14 14 15 15 15 16 16 17 17 18 18 18 19 19 20 21 22 22 22 23 23 23 25 25 25 26 26 26 27 27 27 5 6 8 12 24 24 24 20 9 11 10 13 28 12 16 14 29 30 17 20 31 32 15 33 34 18 35 36 19 37 21 38 22 39 40 21 24 25 41 23 42 43 26 44 45 46 47 48 27 49 50 51 52 53 2 2 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 9 8 13 10 28 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 42 43 44 45 46 47 48 49 50 51 52 53 0.2744 5.9755 4.6953 4.6494 0.0706 0.3942 -0.4408 -0.8399 -0.1845 1.3031 -1.347 1.6722 -0.744 -2.7492 -3.7712 2.2959 2.9833 -5.1982 3.6355 -0.5157 3.9757 -5.3849 -5.0512 4.7175 -0.3819 -5.1662 -4.8677 -0.384 -0.6628 -1.4139 -0.2973 -1.8258 -3.0712 -2.7089 -3.4739 -3.7764 2.0438 3.2392 -5.8587 -5.5401 5.0166 -4.7886 -6.4326 -5.7288 -4.0346 0.5155 -0.2965 -1.2681 -4.4679 -6.1764 -5.571 -3.853 -4.952 2.5155 -0.6755 -1.4987 -2.3361 2.3398 3.8148 -2.6723 1.4875 0.1235 0.326 2.0446 1.5579 -0.8515 1.5235 1.9184 -0.5708 1.951 1.4621 -0.2062 -2.2968 1.0465 -0.0393 -0.8979 -1.1576 -3.2734 -2.3882 -3.2468 -0.2207 1.813 3.1358 -0.6747 -0.7257 1.9178 0.4329 1.5177 3.0105 -1.5343 2.9165 1.7794 1.9956 1.3287 -0.3595 -0.2137 -0.6406 -0.6902 -3.0402 -4.2899 -3.2171 -2.6497 -2.6148 -3.0341 -3.065 -4.3081 -0.937 0.3732 1.9183 -0.0881 -2.3602 -0.3117 0.6951 -0.0507 0.1621 0.017 1.2353 -0.5227 -0.8656 1.5373 0.4664 0.3843 -0.7036 0.7887 0.2073 -0.4738 -0.3303 1.0282 -0.1932 0.5963 -1.6132 0.1296 -1.0894 1.184 2.0592 1.172 -1.8515 -0.9728 2.5085 1.6313 -0.5089 0.36 0.8152 -1.1241 -0.0278 1.6846 -0.4655 1.8898 1.3047 -1.0161 -0.5365 -2.1915 -1.2193 -2.2502 0.9333 0.4897 -1.9007 -1.4574 -0.8355 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 01799E0500000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 37.0044 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.685 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11513181 2 17560239094923397287 11578080 2 17128454534247746216 11756154 67 17908995301182909086 12422481 6 18130224861172251847 12788726 201 18129392663960594518 12839892 36 18271243820514803811 13140716 1 18411698764214592240 14117953 113 18267589009937043357 14178342 30 18128554669214300697 15420108 30 17908147581695453657 16120349 21 18268427941366983930 17349148 13 18410584993611651401 17818456 19 18127974311521025847 19591789 44 18409446968563667685 20028762 73 18272652337849537343 25147074 1 18335703892700655188 338550 245 18412550902853285983 392239 28 17704354359959900481 439807 62 18263928920860410371 465052 167 18042138586692696440 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 515.09 11.7 4.15 1.38 3.17 0.89 -0.2 5.83 3.47 2.09 -1.18 -0.06 -0.16 -2.51 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1040.879 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 304.1 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 3 20 9 72 60 58 29 1 30 38 14 44 49 43 61 26 69 47 18 71 21 23 42 46 39 74 55 2 13 40 27 63 19 57 11 53 65 66 70 5 54 25 36 6 73 33 64 15 62 22 35 4 48 7 28 10 56 31 51 41 45 24 68 16 37 12 8 67 52 50 17 59 32 34 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 23 1 1.45 10 -0.14 11 0.36 12 -0.01 13 0.06 16 -0.15 17 -0.15 19 -0.14 2 -0.34 20 0.45 21 -0.15 24 1.16 25 0.06 3 -0.34 37 0.15 38 0.15 4 -0.34 41 0.15 5 -0.65 6 -0.65 7 -0.57 8 -0.85 9 0.5 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 10.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 27 hydrophobe 1 5 acceptor 1 6 acceptor 1 7 acceptor 3 14 15 18 hydrophobe 3 22 23 26 hydrophobe 5 1 8 9 10 12 rings 6 10 12 16 17 19 21 rings 27 1 1 0 0 0 0 0 1 3