44460144 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 17 9 9 9 8 7 7 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 2 3 4 5 5 6 6 6 7 7 8 8 8 9 9 10 10 11 12 12 13 13 14 15 15 16 17 18 18 19 19 19 20 21 22 22 23 17 24 24 24 14 36 9 13 27 11 23 9 10 12 25 26 11 15 14 16 28 17 18 16 22 29 30 20 21 31 20 21 24 32 33 23 34 35 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 2 1 2 1 1 2 1 1 1 2 1 2 1 1 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 1.523 6.1806 6.4229 6.2134 -6.1569 0.1149 -5.1271 -2.1711 -0.7252 -2.9722 -4.3319 -2.7099 1.4834 -4.8446 -2.4555 -4.0484 2.2497 2.1027 4.2547 3.6353 3.4883 -3.2725 -4.5895 5.7362 -0.6089 -0.3946 -0.3259 -2.1038 -1.4194 -4.463 1.5559 4.2391 3.9518 -2.8898 -5.2752 -6.3432 -0.7838 0.3683 0.6679 -1.3394 1.2179 0.3264 -1.2592 0.89 0.8402 -0.2637 -0.1739 2.1337 0.2224 1.0824 -1.5281 2.2296 -0.2748 0.625 0.0335 -0.3692 0.5305 -2.6482 -2.4612 -0.0663 0.243 1.8543 0.0325 3.0351 -1.681 3.2034 1.0169 -0.7557 0.8489 -3.6336 -3.3002 2.155 2.7077 -1.4404 0.6996 -0.0947 0.6486 0.2685 0.0301 -0.4283 -0.8118 -0.3855 -0.0209 -0.1114 0.1711 0.2909 -0.6996 0.2485 1.2253 -1.0122 -0.087 1.0962 -1.1412 -0.648 -0.2803 -0.2252 -1.725 -1.0743 1.1332 -0.1365 -0.9861 0.4952 -1.864 1.9144 -2.0709 -0.8866 -0.2223 0.8303 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 02A6687000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 72.0457 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.553 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10090160 65 16515401855068555112 10319926 262 18201707466473321338 10366900 7 17489295357344732097 10411042 1 18053099808196864831 10595046 47 18335704983416724100 11315181 36 18335420196756523013 11524674 6 17060619997200996167 11545043 162 17846777442368871603 11796584 16 18060139817428983030 12107183 9 17686332075552813576 12236239 1 18113620084024669620 12507557 5 14189569758642192605 12616971 3 17676775339480141388 12788726 201 18261951835080325921 13167823 11 18333730225772410814 13631057 29 17677335051524405619 13782708 43 17274536645700017471 13911987 19 15213028150045667734 13914758 101 14045749179948794699 14386348 63 17275107240573230326 14849402 71 18115590495526894828 15183329 4 18334575720603528318 15250474 111 18262222370437976714 15348495 7 17988637536612432072 15537594 2 17967811630862117691 16993438 75 14332028983491599243 17349148 13 16877935049355864248 17844677 252 18272654579827552008 18927931 339 18272089435483271055 19377110 9 17749376058319313672 200 152 17022616472855709885 20511986 3 17822839906196541533 20645477 70 15213288687146293224 20681677 155 18410855447417365963 21033648 144 16371295557617154830 21033648 29 16988548104900051465 21054139 6 17822005449795703314 21267235 1 18336269050362497783 21623969 137 15791737381857482392 21709351 56 17385721387493207196 21792961 116 16916796154690784524 220451 1 18334298643599001518 2297311 6 18272374191498308797 23035841 295 18409729539105237394 23402539 116 18333448754990499332 23522609 53 17970373493187756788 23536379 177 18413108334422207848 23559900 14 18200867465623735233 24771293 8 17968377970405417116 2838139 119 14332860240837504259 335352 9 18411980274542714525 34797466 226 17988372567654476220 351380 3 17967812760190628902 397830 11 17774427417388241122 4073 2 18335987549478879018 4214541 1 18413108364017720965 5104073 3 18271249434090015513 5265222 85 17987522679456982446 559249 180 18408322186018410575 602551 16 18271519883532157971 67856867 119 18263085577349648092 6823239 73 18130497621776149488 7495541 125 17917427674819565864 7970288 3 18051970613254080023 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 458.13 15.48 2.08 1.37 12.76 0.62 -0.79 0.52 0.88 -4.08 0.22 1.4 0.28 -1.31 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1002.07 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 250.9 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 4 13 18 10 16 19 6 12 7 11 17 5 9 8 2 14 3 15 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 33 1 -0.18 11 0.31 12 -0.15 13 0.1 14 0.08 15 -0.15 16 -0.15 17 0.18 18 -0.15 19 -0.14 2 -0.34 20 -0.15 21 -0.15 22 -0.15 23 0.16 24 1.16 27 0.4 28 0.15 29 0.15 3 -0.34 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.45 4 -0.34 5 -0.53 6 -0.87 7 -0.62 8 -0.14 9 0.51 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 5 donor 1 6 cation 1 6 donor 1 7 acceptor 6 13 17 18 19 20 21 rings 6 7 10 11 15 22 23 rings 6 8 10 11 12 14 16 rings 24 0 0 0 0 0 0 0 1 2