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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 53 54 55 56 57 58 59 60 61 62 -6.7766 3.2633 -2.6327 1.4684 -2.9055 -5.3123 7.5081 -7.3384 -6.4478 -7.6751 -0.6762 0.2192 1.584 2.3663 -2.0352 -0.6411 -0.0078 -1.6298 1.4475 3.3206 2.4889 -0.9162 3.2649 4.0976 -3.0991 -2.7606 2.605 4.2827 5.4368 -4.4025 5.6169 6.2869 0.4017 1.3543 -0.0668 -1.1515 -0.5968 -0.0279 -1.1079 1.8537 3.2043 1.9227 -1.259 -0.008 -1.6516 3.8923 2.5891 -3.2908 -3.4878 -2.364 2.1985 3.3007 1.7874 -2.6246 3.8613 0.9506 5.9476 -4.8436 -4.209 6.2356 -8.2629 -7.1871 0.946 -0.3582 -0.1234 2.4054 -0.736 0.3131 0.4738 0.029 2.3541 1.0355 0.1094 -0.9851 -1.2133 0.0906 -0.6175 -2.2746 0.6161 -2.0858 1.0812 0.6699 -2.2346 1.3035 -1.6426 -0.4969 -0.4176 -3.1085 1.3927 1.6906 -0.5582 0.1919 1.6333 0.5162 -0.7308 -1.7034 -3.1913 -2.3945 1.4432 -0.1833 -2.2143 1.1682 -2.639 -3.0978 0.9955 1.8751 1.9989 -2.4263 -1.3113 -3.1214 -2.8975 -4.1156 2.3656 1.5977 0.8064 0.8481 2.5538 2.9678 -1.4063 -0.4551 1.1924 2.4063 0.1564 2.9635 -0.6479 1.753 1.9076 1.0419 -1.5085 -0.9383 -0.5986 0.5597 0.0763 -1.8467 0.3927 -0.2956 0.412 0.7748 0.717 -0.2771 1.7016 0.868 1.5515 -0.3533 -0.3149 -0.5553 -1.4783 -0.9741 -0.3362 0.8474 -1.5132 0.2534 -1.0461 0.1345 0.1902 -0.4975 -1.3445 1.3712 -0.1221 -1.2391 2.1183 2.4539 1.8262 2.5679 0.4154 -0.6754 -1.5469 -0.7391 -0.1356 -1.9208 -2.2733 -0.1099 1.638 1.0149 -1.2229 -2.3386 -1.9355 1.8835 0.7607 1.6426 -1.4899 0.8979 0.5295 0.6311 0.8619 0.2868 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 0312892800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 84.2358 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 71.243 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18187365419821377111 106641 1 11169918290280927044 10670039 82 18410570648812019765 10693767 8 17346314843430382798 10835480 77 18271242841500150496 11115154 58 16774080648974743729 11135609 99 12679168449402295452 11578080 2 18194957676371051072 11724838 91 13262684754851274617 12011746 2 18272653449897289880 12236239 1 16559039268124853618 12788726 201 18130507431455086329 12838862 33 18201709666298481648 13224815 77 18340774844343707826 13540713 4 17984132935930751363 13690498 29 17559660919590291583 14068700 675 13973963212237488987 14294032 229 16805594889720349591 14341114 176 11097851900323894068 14931854 50 18059867142655060796 15183329 4 17132112421325207125 15788980 27 17749392624282227130 18608769 82 18337958999840112227 20028762 73 10809353234851559825 20715895 44 18407762542883826124 21033648 29 18268701882907059008 21150785 3 17775845714378974125 21267235 1 8430322342478182414 221357 26 18131349687289628409 22393880 68 18338510966876173514 23559900 14 18201717405027728608 23576562 1 18267861868829621869 3004659 81 14620507935201570879 3009799 131 17988925574193779624 335352 9 18413673521995594364 3633792 109 18272654498233501841 4098825 35 18338796715155147341 4340502 62 14057005992599311689 465052 167 9511455654264211601 474113 269 18265331713056283918 58260988 393 15647329693871982205 59755656 215 18410860936907744804 6086070 43 17774719869974735019 70251023 43 17630337324374526262 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 608.17 16.5 2.37 1.5 15.41 0.9 0.12 -8.24 -6.16 0.69 0.2 0.31 -0.12 1.37 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1295.737 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 342.5 Conformer RMSD 7 2011.04.04 0.8 Diverse Conformer ID List 6 2012.02.08 1 18 22 51 17 30 39 43 21 23 40 29 14 25 50 52 9 53 12 3 32 45 27 46 15 8 38 6 57 19 24 5 28 49 10 4 13 55 26 2 7 33 42 37 47 41 16 11 20 34 48 56 44 35 31 54 36 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 1.51 10 -0.7 14 0.34 15 0.34 19 0.28 2 -0.34 20 0.28 23 0.14 24 -0.28 25 0.45 28 -0.29 29 -0.14 3 -0.68 30 0.34 31 -0.14 32 0.54 4 -0.68 5 -0.57 54 0.4 55 0.15 56 0.4 57 0.15 6 -0.55 60 0.15 61 0.5 62 0.5 7 -0.57 8 -0.77 9 -0.77 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 14 1 10 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 4 1 8 9 10 anion 5 11 12 15 16 18 rings 6 11 12 13 14 17 19 rings 6 13 14 20 21 23 24 rings 6 20 24 28 29 31 32 rings 32 8 8 0 0 0 0 0 1 6