53377400 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 16 16 8 8 8 8 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 1 1 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 13 13 14 14 14 15 15 15 16 16 20 21 21 22 22 23 23 24 24 25 25 26 27 27 27 12 17 19 9 13 18 39 18 20 17 19 38 19 20 40 10 14 15 11 28 29 12 16 13 30 31 35 36 37 32 33 34 17 18 21 22 24 23 41 25 27 26 42 26 43 44 45 46 47 1 1 2 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 2 1 1 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 2.0102 -0.7998 5.9073 2.6258 0.7285 -2.3584 -0.1254 -2.4358 5.9869 4.7458 3.4948 3.5499 4.8087 7.2457 6.1542 2.1515 1.2423 1.7507 -1.0878 -2.9906 -4.4745 -5.2115 -6.6054 -5.1313 -7.2624 -6.5254 -7.3939 4.6952 4.8372 4.7593 5.013 5.263 6.3538 6.9826 7.3822 7.1966 8.1395 -0.518 2.3362 -3.0764 -4.7344 -4.5757 -8.3479 -7.037 -7.4735 -6.9196 -8.4046 -1.787 -2.9706 -0.9058 2.9243 2.1825 1.2976 -0.3703 -0.9699 0.0652 0.9939 0.2061 -1.0889 -1.8324 0.8962 -0.6182 0.6353 -0.3523 1.9337 -1.3775 0.2835 0.3357 -0.555 -0.5055 1.2761 0.4348 1.3257 -1.4568 1.5885 1.6879 -2.343 -2.5827 -1.1819 0.1149 -1.3353 1.69 1.3546 0.2615 0.5674 3.7991 -1.7386 -1.2717 1.9759 0.4853 2.0575 -1.0804 -2.4439 -1.5958 0.7479 -0.5681 0.911 -0.2406 -1.2491 0.5251 0.163 -0.0614 -0.1558 -0.1141 0.0973 0.5656 0.8462 0.1278 -1.5225 -0.1064 0.2092 -0.5869 -0.1255 0.2447 0.2593 -0.5212 -0.508 1.0531 0.286 1.0662 -1.343 -1.0333 0.732 1.8132 0.0754 -1.816 -2.3115 -1.4966 -0.6139 1.1223 0.1265 0.1299 -0.577 -0.2327 -1.1836 1.6717 0.3042 1.6846 -2.3677 -1.3646 -0.9444 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 032E797800000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 92.1361 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 61.047 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 15791736321406683214 10299344 5 18341894078081225971 10688039 33 17458342992357595092 10763959 59 17676481757418242229 11315181 36 18343018896705797377 11578080 2 17630310068975685576 12166972 35 18272088314101525145 12236239 1 18343300353579674163 12516196 113 18410011022540351576 12838862 33 18263346101601995112 13533116 47 18261387798125528458 14068700 675 18343864407108348824 14170010 4 18260266365158531968 14251764 18 18410572894229764450 14394314 77 18342742888585275425 14849402 71 18336831986582204465 15131766 46 14998282641879195878 15183329 4 18409168809301728899 15461852 350 17704074040202745823 15475509 8 18270413702421337558 1577012 14 18341612586336057435 15840311 113 18260834826077234140 15849732 13 18412826893225058742 16090146 7 18058750072906216434 18681886 176 18272644675738059931 19319366 153 17530962476009246770 20028762 73 18272651229542162247 21033648 144 18187920742376844813 21033648 29 16732971043088657573 21150785 3 18272650168616388606 21267235 1 18188772739635356922 21641784 216 17386582249806675804 21792961 116 17168417169934981710 23522609 53 18193304964234123605 23559900 14 17968096469125411721 23569917 315 18341618148504413703 23569943 247 17841727209564977798 23622692 88 18334579057175562303 24771293 8 18268981159436163536 255183 451 18124320398908233398 3004659 81 18343865523783436665 3178227 256 18260278442680051675 335352 9 18408606985579220854 34797466 226 17275105055199923504 350125 39 18410572868819033641 397830 11 16009612302692647137 4017518 198 17775574135086945206 4073 2 17895199968699957434 4325135 7 18272367577945050919 4340502 62 15482670165612104172 484989 97 18194683890071602515 504579 68 18130496488811657293 513532 50 17917441891124444990 5758199 1 18412829071079679707 59755656 520 18261387875883559487 6328613 192 18338804515275075756 70251023 43 17972035835021468818 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 529.91 21.09 2.38 1.05 14.74 0.15 -0.13 -1.19 -0.89 -0.5 -0.26 0.08 0.08 -2.1 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1112.621 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 300.9 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 3 55 66 51 27 45 8 50 60 65 9 24 33 2 26 18 5 13 42 23 61 10 29 40 21 59 54 47 22 52 1 48 49 34 15 38 19 57 35 31 70 17 44 69 14 6 53 16 64 32 62 25 43 41 39 4 46 28 63 37 56 68 58 7 20 11 36 67 12 30 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 32 1 -0.08 10 0.18 11 -0.18 12 -0.14 13 0.46 16 -0.09 17 0.1 18 0.81 19 0.5 2 -0.38 20 0.54 21 0.09 22 -0.15 23 -0.14 24 -0.15 25 -0.15 26 -0.15 27 0.14 3 -0.56 38 0.37 39 0.5 4 -0.65 40 0.37 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.57 6 -0.57 7 -0.49 8 -0.49 9 0.28 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 6.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 12 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 donor 3 4 5 18 anion 3 9 14 15 hydrophobe 5 1 11 12 16 17 rings 6 21 22 23 24 25 26 rings 6 3 9 10 11 12 13 rings 27 0 0 0 0 0 0 0 1 11