21126024 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 35 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 2 3 3 4 4 5 6 7 7 7 8 8 9 9 10 10 11 11 12 13 15 15 12 13 14 22 15 23 16 17 8 9 10 11 18 13 19 12 20 15 16 14 14 17 21 1 1 1 1 1 1 3 3 1 2 1 2 1 1 1 2 1 1 1 1 2 1 1 15 4 11 17 21 3 1 8 7 18 11 15 16 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 3.4594 3.0495 4.3351 -2.4915 -4.3797 -3.3834 0.4403 -0.9236 1.0083 1.1801 -2.0579 2.4879 2.3161 3.0559 -1.9881 -3.3394 -2.7691 -0.9985 0.4284 0.734 -0.963 4.5583 -2.3851 2.5635 -2.8941 -0.3586 0.9978 0.9249 -2.243 0.3385 0.5818 -0.926 1.3692 0.4138 1.1355 -1.1599 -0.129 -0.0401 0.6964 -1.2708 0.9236 -1.7285 2.3548 -0.2303 -1.2869 0.7084 -1.0381 0.7035 -0.5189 -1.8182 1.503 -1.3277 0.7494 1.1926 0.9038 0.1697 0.4656 -0.2553 0.4787 -0.1008 -0.9782 1.0423 -1.1715 2.224 1.3558 0.0503 -1.3091 -0.3327 -2.7408 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 01425B8800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 34.4917 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.596 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 14273452548507723503 11578080 2 17985234457688404000 12553582 1 18121496852409580082 12824470 246 18200018664322291183 13538477 17 17988926665115473105 13760787 19 18200885057587947429 13764800 53 15502650447936268845 14022347 108 16271660996067416497 14115302 16 17775007847230893961 15279307 12 18201723920704444115 15342168 16 17824564068993245757 15375462 189 18343023280738648882 15842332 3 18343581849988977699 16752209 62 17346590902980437647 16945 1 18260831484328647496 1813 80 18052550863524945806 18186145 218 18333734645631563268 18522851 12 18342459214141521291 19422 9 18201158848794150333 19784866 34 18265625453694571264 20281475 54 18343293747682751954 20645476 183 18130796624883165849 21524375 3 17753047491043241936 21639500 275 18187648033238747048 2255824 54 18408890642103977002 22802520 49 17531802433576921212 232386 152 17346306077422703762 23559900 14 16415479312347082490 23566358 27 18336277785539935870 23598291 2 18343024410283665389 25 1 18187092788520029800 2748010 2 17899721208496172064 3268164 11 14707214326988600003 474 4 18262808496208733904 6049 1 17168429259555705093 633830 44 18336844081652585140 74978 22 17917702522440218793 77492 1 18202002114041018329 81228 2 14979132275246808195 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 340.04 7.83 2.6 1.47 2.32 0.9 -0.24 -0.06 -0.78 -3.03 -0.5 1.71 -0.02 -1.85 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 682.777 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 204.1 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 10 3 2 4 9 7 6 5 8 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 22 1 -0.11 10 -0.15 11 -0.07 12 0.11 13 0.11 14 0.08 15 0.62 16 0.49 17 0.36 18 0.15 19 0.15 2 -0.11 20 0.15 22 0.45 23 0.4 3 -0.53 4 -0.68 5 -0.56 6 -0.56 7 0.03 8 -0.18 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 hydrophobe 1 2 hydrophobe 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 6 7 9 10 12 13 14 rings 17 1 0 1 1 1 0 0 1 2