4949 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 53 53 8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 5 6 6 6 7 7 7 8 8 8 8 9 9 11 11 12 12 13 13 13 14 15 14 15 9 10 10 16 7 11 12 10 17 18 9 13 19 20 21 22 14 23 15 24 25 26 27 16 16 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 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 -3.4744 -3.3897 2.9945 1.3809 -4.4169 -0.6134 0.7648 5.3757 4.0182 1.7116 -1.2918 -1.2589 6.5154 -2.5432 -2.5079 -3.2648 0.9621 0.9586 5.4543 5.4587 3.9134 3.9102 -0.7075 -0.6499 6.4728 7.4784 6.4769 -3.0504 3.0924 -0.0306 0.037 0.0376 -0.0285 -0.0532 -0.0233 0.0062 -0.0096 -1.2043 1.1705 0.0285 -1.2749 1.2848 0.0177 0.8093 -0.964 0.8198 -0.929 0.9244 -0.8621 -2.0957 2.041 0.9459 0.0054 -0.8266 -0.3768 -0.3183 0.5499 -1.0973 -0.6708 0.7706 1.2505 0.2355 -0.4497 0.0797 0.4881 0.5104 -0.7662 0.009 0.0335 -0.2481 1.8981 1.8293 0.9324 0.8483 -1.0395 -1.1103 0.6936 0.7334 -1.3618 -0.2467 -1.4486 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000135500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 25.0193 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.522 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10680689 15 18409736170429228146 10912923 1 17894628158993492304 11315181 36 18187086174449599092 12236239 1 17676483930270273034 12390115 104 18127699236383352289 12500047 106 18340200791408890936 13288520 33 18341897432345370927 13675066 3 12179848303774986760 14508225 48 18267572689050600229 16945 1 18338781374301975817 17539 30 18341321288943162295 17834072 33 18261677064763114188 17870717 6 18272379667418276054 19489759 90 18411699881375223808 200 152 18040715908988425186 20300324 65 18335139825396269304 20645477 56 18339646642102259953 20645477 70 16988288560749203326 20871999 31 18271235037470486501 21065201 7 18341603824623859930 21426921 1 18410575097785344667 2297311 6 18340491152942066307 23402539 116 18334572481649385646 23402655 69 18187645765464249328 23557571 272 18202004308796011392 23559900 14 18342449391894103096 2748010 2 17979893219916777883 4214541 1 18411138017911592600 531348 171 18337393730171671666 559249 180 18265328405203212690 573450 72 18261662702150000546 58051976 100 18412541037334395414 59755656 520 18058179327834585665 6327066 14 17899128326600154757 633830 44 17168436965302040698 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 330.55 11.6 2.87 0.96 23.73 0.12 0.03 -0.13 -3.19 -6.72 -0.51 0.22 -0.01 -0.05 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 625.453 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 209.8 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 113 87 101 4 105 61 34 51 79 36 37 76 59 11 110 14 108 6 81 72 83 94 24 19 98 20 62 28 103 70 18 30 69 75 35 50 112 22 84 97 41 96 89 29 13 33 92 90 9 99 63 44 106 52 88 43 56 8 104 86 10 107 7 73 95 12 80 39 53 48 40 3 57 42 91 74 111 100 26 47 82 15 67 102 38 21 85 2 16 68 60 45 78 32 5 93 58 49 109 23 17 66 27 55 71 54 64 25 77 65 31 46 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 16 1 -0.09 10 0.66 11 -0.05 12 -0.05 14 0.1 15 0.1 16 0.54 2 -0.09 23 0.15 24 0.15 3 -0.43 4 -0.57 5 -0.57 6 -0.57 7 0.43 9 0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 hydrophobe 1 13 hydrophobe 1 2 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 cation 6 6 11 12 14 15 16 rings 16 0 0 0 0 0 0 0 1 1