56588207 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 8 8 7 7 6 6 6 6 6 6 6 6 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 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 9 9 11 11 12 12 13 14 15 15 16 16 17 18 18 19 19 20 20 21 21 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 32 13 14 8 10 33 10 39 40 6 7 8 9 12 10 13 14 11 15 16 18 17 34 19 20 21 35 17 36 37 22 38 23 24 25 26 22 41 42 27 43 28 44 29 45 30 46 31 47 31 48 32 49 32 50 51 52 2 2 1 1 1 1 1 1 1 1 2 1 2 2 1 1 1 2 1 2 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 2 1 1 1 1 2 1 1 1 2 1 2 1 1 1 2 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 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 2.4144 -2.0216 -0.575 1.1165 0.1642 0.1952 1.1133 -0.8692 -0.3432 0.6308 -0.2767 0.7907 2.3586 -2.0666 -0.9462 0.3262 0.8561 -0.8151 3.6583 -3.4467 -1.4759 -1.4105 4.8319 3.6896 -4.57 -3.6009 6.0371 4.8946 -5.8478 -4.8784 6.0684 -6.0019 -1.1524 1.2088 -1.0222 0.3884 1.3195 -0.7752 2.0061 0.621 -1.9397 -1.8232 4.8366 2.7969 -4.4797 -2.7581 6.9511 4.9194 -6.7227 -4.9991 7.0067 -6.9966 -0.1605 -0.6739 -2.4914 -3.5094 -0.4143 0.9617 -1.1368 -1.2762 2.0057 -2.4181 3.3319 1.2214 -0.6653 -1.035 1.7626 3.5749 2.5256 4.3759 -0.7429 -1.1928 2.8119 4.1161 -0.2659 -1.2905 -0.94 -1.5902 -0.3366 -1.3613 -1.0848 -1.7349 -0.8844 -1.4823 -3.3191 0.4188 0.7633 4.5864 2.7273 5.4031 -3.4968 -4.3956 2.6107 4.9326 0.166 -1.6721 -0.6286 -1.7766 0.0348 -1.7877 -0.8877 -2.0394 -0.9395 -1.5938 -2.3135 2.3693 -0.1363 -1.4106 0.1315 0.5642 -0.6331 0.4253 -0.2055 -0.7834 0.2841 1.7989 -1.1726 1.1718 -1.4504 1.5289 2.2803 -0.4856 -0.4203 0.5887 -2.2017 -1.7203 -1.0038 0.8621 1.376 -0.7394 -0.305 1.5609 0.8352 -1.2802 0.9774 -0.4928 -0.0796 2.4023 -1.8714 1.9249 3.2417 -0.129 -1.8997 -1.4248 -3.1631 -2.3058 -2.0008 1.3482 2.413 -1.3961 -0.7591 2.5595 1.4478 -2.3158 1.5216 -0.9144 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 035F77AF00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 107.0059 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.929 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 102385 1 17835524821185007174 10930396 42 18192687125473288344 11421498 54 18040991813165973162 11578080 2 17914342268465241323 11582403 64 15867724458718239100 12035758 1 18200017560199016530 12156800 1 17606647328251553313 12160290 23 17903668209588300273 12788726 201 18113612357473586482 13134695 92 18189339129266478821 133893 2 17907602554561125273 13911987 19 18116737255050235534 14028597 1 17386288680069969633 14118638 360 18188215313331897870 14347332 77 18127140684539797662 15131766 46 15337971231857764266 15439362 3 18050564350882580793 15484559 13 15030615185268518614 15775530 1 17767413378932506822 17899979 19 17971485232903915940 17980427 26 16053476305180735513 1813 80 18343590658813907943 20600515 1 18127152933348168974 20642791 105 18190730952194980272 21304303 282 17387124265778304261 21641784 216 18188227419821092420 22121540 332 16485566486610571321 23419403 2 18058711594120053688 23559900 14 17970629821536767115 24771293 8 17703506692303021074 249057 3 18341611560493527591 283562 15 18338242557232058210 3380486 145 18198076802201685761 3380486 77 18042424532936330542 3493558 16 17749107742710772694 4066623 53 18187353364249533357 4409770 3 18264755589213669902 469060 322 18338531737163930696 5171179 24 18270665571909596849 6086070 43 18114169892259529539 7495541 125 17970081134890323363 77296 10 17386841708543454390 9981440 41 17839719497289957154 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 636.84 10.8 4.64 2.07 2.21 6.07 0.17 -10.01 0.98 -2.15 -1.15 -0.02 0.89 0.84 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1441.133 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 333.1 Conformer RMSD 7 2012.01.18 0.8 Diverse Conformer ID List 6 2012.02.08 1 20 9 28 17 27 18 25 16 3 19 24 7 13 8 14 23 12 22 21 11 2 15 10 4 26 5 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 50 1 -0.57 10 -0.07 12 -0.15 13 0.57 14 0.57 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.09 2 -0.57 20 0.09 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 0.03 30 -0.15 31 -0.15 32 -0.15 33 0.27 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.4 4 -0.88 40 0.4 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.05 50 0.15 51 0.15 52 0.15 6 0.05 7 -0.09 8 -0.24 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 11 1 1 acceptor 1 2 acceptor 1 3 cation 1 3 donor 1 4 cation 1 4 donor 5 3 5 7 8 10 rings 6 19 23 24 27 28 31 rings 6 20 25 26 29 30 32 rings 6 6 9 11 12 16 17 rings 6 9 11 15 18 21 22 rings 32 0 0 0 0 0 0 0 1 12