24203553 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 16 8 8 7 7 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 2 3 3 4 4 4 5 5 6 6 6 7 7 7 8 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 20 20 21 21 22 22 23 23 24 25 25 25 9 10 8 19 25 6 8 9 9 14 7 26 27 11 28 29 10 12 30 31 32 13 33 15 16 20 21 17 34 18 35 19 36 19 37 22 38 23 39 24 40 24 41 42 43 44 45 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 10 1 8 12 13 33 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 -0.5433 0.6539 -6.9922 1.5716 1.9626 2.9725 3.1499 0.5471 1.1933 -0.76 4.6114 -1.9347 -3.2614 3.3434 -3.9271 -3.8499 -5.1811 -5.104 -5.7696 4.0572 3.9992 5.4265 5.3686 6.0821 -7.616 3.4041 3.4539 2.6772 2.7373 5.1656 5.0914 4.694 -1.9727 -3.48 -3.3434 -5.642 -5.5573 3.557 3.4535 5.9821 5.8793 7.1481 -8.579 -7.0329 -7.83 -0.944 2.6803 -1.059 0.5207 -1.8319 0.9131 2.4256 1.4628 -0.7998 0.7604 2.8438 1.3924 0.7513 -1.5687 0.4099 0.4849 -0.1979 -0.123 -0.4643 -1.3789 -1.4969 -1.117 -1.2352 -1.0452 -1.3833 0.6067 0.6846 2.8415 2.9062 2.4957 2.431 3.9345 2.4781 0.6118 0.7454 -0.4367 -0.3286 -1.4398 -1.65 -0.9696 -1.1797 -0.8408 -1.849 -2.1202 -0.4852 0.1092 -0.0959 0.2664 -0.012 0.0943 -0.0647 -0.1227 -0.0342 0.0622 0.0312 -0.2 0.0283 0.091 0.0478 -1.0863 1.3274 -1.0274 1.3864 0.2089 1.2312 -1.1813 1.1855 -1.2268 -0.0434 -0.9753 -1.0073 0.8749 -1.0204 0.7725 0.6776 -1.0933 -0.2433 -0.0253 -2.0568 2.2537 -1.9797 2.3522 2.1947 -2.1091 2.1069 -2.1836 -0.079 -0.7413 -1.5381 -1.5647 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0171512100000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 109.2075 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.446 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11724838 91 18343014519654243730 12166972 35 18060421292262684544 12236239 1 17988929989963576337 12403259 415 17894909620711085973 12516196 113 18342738494331557763 12596602 18 16988843852370052643 12616971 3 18131063849016165229 12623949 98 17202493191227067934 13140716 1 18409169948164589818 13533116 47 18272089439250951193 13668630 136 18342177752466567599 13685833 64 18409449180920334931 13782708 43 17894910720191117147 13862211 1 18336827502894271162 14849402 71 17489015076585572496 15475509 35 14835860434454832644 1577012 14 18060147561370821793 17349148 13 18342745087132750488 17492 89 17829887642956241874 17844677 252 18335140873648390709 17857418 61 18407760318016978603 1813 80 18271817769520897789 18222031 100 18340486677649246090 19377110 9 17847063298206975729 20028762 73 18273495671831862255 20554085 129 17915171541949076960 20612939 158 18410857680626500853 20645477 70 18408884040143338908 21065198 48 18131078143110704233 21150785 3 17458349645230034430 21267235 1 18413111640898354774 21344244 78 18130777959024597592 23522609 53 18121534334109403620 23559900 14 16877950468525697141 23569943 247 17698176045147586854 25147074 1 18129371764697380862 3004659 81 18334295361732355909 335352 9 18409736188558637260 3411729 13 18263362654970644936 34797466 226 16271929346199277768 3737641 26 17558275327905280102 42630746 31 18410855486568209912 465052 167 18412546483774952542 484989 97 18115888419863858426 5104073 3 18410017619868835281 513532 50 13912327906589787276 59682541 52 13407071441201280418 7495541 125 17967817128678654098 8863177 126 17969235580241140763 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 496.64 17.61 2.41 1.14 19.74 1.54 -0.08 -8.09 1.28 -3.4 0.21 0.28 -0.33 -0.54 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 1060.096 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 277.8 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 33 1 -0.24 10 0.12 12 -0.18 13 0.03 14 0.18 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.08 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.28 3 -0.36 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.42 40 0.15 41 0.15 42 0.15 5 -0.63 6 0.3 8 0.62 9 0.65 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 11 hydrophobe 1 2 acceptor 1 3 acceptor 5 1 4 8 9 10 rings 6 13 15 16 17 18 19 rings 6 14 20 21 22 23 24 rings 25 0 0 0 1 1 0 0 1 1