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8.5308 9.4687 8.6862 -4.0772 -6.3581 -4.0821 -6.1244 -8.2933 0.3254 2.8185 -1.2388 1.1133 2.2078 0.2745 -0.4741 0.1517 0.0205 0.827 0.3135 1.2304 1.7725 -0.0999 0.3941 -1.1387 -1.5483 2.1912 -0.39 -1.9226 2.564 -2.3852 -0.5088 0.1572 -1.8374 -0.4993 -2.4937 -1.8247 1.2793 -1.4488 2.8527 -0.0911 -2.8232 2.6478 2.2086 3.5878 -3.1413 -1.7728 -2.8916 0.8492 1.1916 -2.3892 -3.5258 -2.3489 -0.222 -0.2854 0.4717 0.1126 0.0229 0.056 0.5853 0.591 -0.0975 -0.1206 0.3909 -0.0108 0.1814 0.3383 -0.8501 0.6786 -0.0505 -0.3192 -0.8267 0.7022 0.1634 -0.024 0.1715 0.1814 -0.2601 -0.2364 -0.6778 -0.6661 -1.4808 1.2773 -0.4671 -1.4214 1.3104 1.1602 -0.5898 -0.1333 -0.8143 -0.1712 0.9406 1.3081 0.5155 -0.2828 -1.0124 -0.9945 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0092A99200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 96.2198 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.6 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 11887953254708514564 10299344 5 18411421713059367167 106641 1 11095880480623726021 11135926 11 18412258420835653967 11386260 185 16950564445058494940 11408170 132 18041000644014717108 11524674 6 16559031610398950727 11719270 70 17917996087507508807 11963148 33 18338513024746458598 11991303 11 15647340783419674467 12166972 35 18113901584639848316 12498461 61 18339359648187344362 12592606 108 18411981373057543663 12645989 146 18408889541996529732 12760667 363 18409171012836327433 13248334 5 18122625221917940584 13383668 362 18057308704020471832 13533116 47 18337954597013297912 13782708 43 18131632304753610856 13862211 1 18412265046946272354 13947934 56 18337104575851646524 14068700 675 18342178864414931832 14117953 113 18272091591040070975 14216079 64 18411700972101900582 14347332 77 18409446964300797052 14931854 50 17676487225032695114 15131766 46 16125815348383450728 15183329 4 18334294279664510523 15188451 53 18060702784171422096 15198563 99 16950554450938577317 15690457 1 18272930522965487078 16628084 112 18041831797158287195 18603816 31 17274528919939679455 19301676 85 18260270720330198450 20028762 73 18343866619422525574 2026 5 18340207363511590774 21033648 29 8213561261635361726 21130935 74 18271807972721302267 21150785 3 16225767419452565366 21267235 1 18408889524811288264 21304304 249 18411984654839878078 21585483 132 18268691969854722823 221357 26 18187082854281883508 22224240 67 12031791366260599813 22956985 138 17485102799887937782 232437 2 18410575103214779915 23522609 53 18123224322600367552 23528940 14 18192143808523460154 23559900 14 18188211034288976384 23569943 247 18409449154987683691 249057 25 18130804372619871513 255183 451 18408889525718948828 28498 318 18407758127683663509 3004659 81 18259981608478459337 3103668 31 17968649416158978509 335352 9 18408325496778702287 3383291 50 18335419067528862530 3633792 109 17530685424547709116 3711267 37 12612753488993104911 397830 11 15122650570475004847 4073 2 17897447422001178339 4340502 62 14189581836169779484 439807 62 18407760326701709198 444769 64 18410019836641106827 5470011 282 17676494981632680086 5718773 13 18412544310484473390 5758199 1 9583520918992449885 5937810 71 13912597222229650167 6081469 158 17894346665982357461 6138700 20 18409730668940443379 6438161 24 18408600366792063442 9962374 69 18341607157776898582 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 551.17 27.19 2.81 0.78 7.89 0.57 0.04 -19.47 4.06 -1.18 0.19 -0.23 -0.11 -1.45 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1190.047 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 306.2 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 17 19 10 8 20 15 6 11 16 21 23 14 18 5 9 2 4 12 22 7 13 3 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 38 1 -0.18 10 0.17 11 0.45 12 0.44 13 0.39 14 0.63 15 -0.15 16 -0.15 17 -0.14 18 -0.11 19 -0.15 2 -0.08 20 -0.15 21 0.06 22 0.14 23 0.1 24 -0.15 25 -0.15 26 0.18 27 -0.15 28 -0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 4 -0.06 40 0.4 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.51 6 -0.57 7 -0.49 8 -0.46 9 0.05 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 8 1 3 acceptor 1 5 acceptor 1 7 acceptor 1 8 donor 5 2 6 10 12 18 rings 5 4 5 11 13 14 rings 6 23 24 25 26 27 28 rings 6 9 15 16 17 19 20 rings 28 0 0 0 1 1 0 0 1 1