59963631 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 8 7 7 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 2 2 3 3 4 4 4 5 5 5 6 6 7 7 7 8 10 11 12 12 13 13 13 14 14 15 15 16 16 17 17 17 18 19 20 20 21 22 22 22 23 23 23 9 3 8 14 32 11 41 42 6 9 11 10 12 8 10 17 9 24 16 18 25 15 19 22 19 20 21 23 18 26 27 28 29 30 31 21 33 34 35 36 37 38 39 40 2 1 2 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 2 2 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 -1 3 8 7 9 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 -0.2786 0.3251 1.0909 -1.8943 -2.5011 -3.4417 -1.928 -0.8607 -1.1688 -3.1184 -2.8116 -4.7098 4.2762 2.2961 4.6919 -4.0771 -1.6334 -5.0249 3.0784 2.7119 3.9098 5.0983 5.9698 -3.9035 -5.4661 -4.3411 -1.3763 -2.4886 -0.7911 -6.0108 2.7504 0.8395 2.1286 4.219 5.2152 6.0856 4.6316 6.1485 5.9446 6.8211 -2.1683 -0.9629 -0.8847 1.6788 0.6198 -2.94 -0.5692 0.3926 2.3024 1.3511 -0.1253 1.8196 -1.9325 -0.0312 -0.9713 0.374 -0.1117 -2.3398 3.7706 -1.3913 -0.7283 1.2336 0.9909 -2.1566 -0.3512 2.5048 0.6901 -3.3939 4.0905 4.3694 4.0008 -1.7099 -1.3959 0.0285 2.1016 1.6704 -2.8385 -1.8423 -2.7274 0.4141 -1.3184 -0.3254 -3.9128 -2.7014 0.8194 0.8888 1.2118 0.3643 0.0278 -0.3505 0.0732 0.495 0.4679 -0.3142 -0.0081 -0.7689 0.2078 0.5354 -0.8092 -0.4268 0.0977 -0.8065 0.8801 -0.4815 -1.1537 0.5946 -1.5441 -0.6234 -1.0702 -0.4629 1.1127 -0.2331 -0.563 -1.1326 1.6738 1.9961 -0.7767 -1.9435 -0.2539 0.9484 1.4051 -2.3075 -2.0565 -0.8561 0.3202 0.6746 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0392F8EF00000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 109.6003 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.627 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10595046 47 18335706040200257396 10616163 171 18411983542042369398 10693767 8 17984677152013106151 12107183 9 17686052791468457138 12363563 72 17418380207248342512 12553582 1 18337672018060693851 12670546 177 18260266356431103350 12714826 92 17988925565355957776 12788726 201 18410292480247158929 12954195 1 18271527490330806217 12969540 114 14996281431050861387 13941206 138 17967813812674628883 14251757 5 18335424611867085875 14251764 30 18117287050252097563 14347332 77 18409725127846919695 14576447 43 18408608067821327902 14790565 3 17981046315330867921 14866123 147 18271247110961049129 14955137 171 18263093257441535625 15183329 4 18335420153495574774 15250474 111 18335415713043105834 16752209 62 18338224990583514459 17857418 61 18410289199240518370 17870717 6 18271815600609632639 18681886 176 18341613729387941820 19958102 18 18261946349932120806 20374829 77 18343578560139026423 20403669 9 18202002148474772207 20511986 3 18041827442799102104 20775438 99 17189785362198415279 20871999 31 18410013234258371160 21267235 1 18339363067603842683 21307412 95 18272087253730029983 22393880 68 18411426077510816900 22950370 63 18338520849896303035 2297311 6 18412549829469930647 23379529 103 18200321046941511566 23402539 116 18341043052155586381 23557571 272 18059582351425845660 23559900 14 18340481274607287776 25122255 55 17702957920390481086 3004659 81 18261387845770945402 3117164 225 10375331984669250124 335352 9 18412539917329041853 44062 13 18270963444838588078 463206 1 18201431544884919943 474144 1 17678154041257667650 559249 180 18191862323726757874 59755656 520 17557437483002384273 633830 44 16733557005218641096 67856867 119 18261669368303643088 7164475 11 18408881820003962456 9709674 26 18339636875124777576 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 452.52 12.03 3.09 1.08 9.95 1.03 -0.14 -5.91 -4.64 -2.96 0.26 0.96 -0.01 -0.86 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 995.139 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 244.3 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 3 14 15 13 4 17 2 1 7 6 10 9 5 8 11 12 16 18 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 33 1 -0.57 10 -0.18 11 0.1 12 -0.15 13 -0.14 14 0.1 15 -0.14 16 -0.15 17 0.14 18 -0.15 19 -0.15 2 -0.49 20 -0.15 21 -0.15 22 0.14 23 0.14 24 0.15 25 0.15 26 0.15 3 -0.46 30 0.15 31 0.15 32 0.4 33 0.15 34 0.15 4 -0.9 41 0.4 42 0.4 5 0.09 6 0.03 7 -0.12 8 0.44 9 0.48 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 acceptor 1 2 acceptor 1 3 donor 1 4 cation 1 4 donor 6 13 14 15 19 20 21 rings 6 5 6 11 12 16 18 rings 6 5 6 7 8 9 10 rings 23 0 0 0 1 1 0 0 1 119