15998125 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 48 49 50 51 52 53 54 55 56 9 8 8 8 7 7 7 7 7 6 6 6 6 6 6 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 3 -1 9 1 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 17 17 18 18 19 20 20 21 22 22 23 23 24 24 25 25 26 26 27 28 29 29 30 31 32 32 33 33 34 28 19 9 9 10 11 14 12 13 15 16 19 22 16 20 30 12 35 36 13 37 38 39 40 41 42 16 43 44 17 18 23 45 24 46 21 21 26 25 28 29 27 47 27 48 30 49 31 50 51 32 33 52 31 53 34 54 34 55 56 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 1 1 2 2 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 2 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 48 49 50 51 52 53 54 55 56 -0.3777 -3.8126 -5.8116 -6.5637 1.497 4.0282 -1.7427 -1.0032 -5.6823 2.7417 1.6787 3.8894 2.7919 0.3958 5.2557 -0.8383 5.3412 6.4433 -2.9588 -2.1684 -3.1676 -1.4659 6.5647 7.6669 -4.3339 -2.349 7.7276 -0.7836 -1.8851 -4.5015 -3.5093 -0.5161 -1.6176 -0.9331 3.0134 2.6082 0.784 1.9284 3.7035 4.805 2.9482 2.478 0.614 0.214 4.4587 6.4188 6.6128 8.5721 -5.0978 -1.5844 8.6802 -2.4183 -3.6045 0.0171 -1.9421 -0.7247 -2.1185 -1.4576 4.4767 2.5826 -0.2868 0.5092 -1.3879 0.6789 3.2484 -0.775 -0.1204 0.2099 0.8859 -1.2088 1.0067 -0.5908 2.264 0.2659 -0.8541 1.2958 0.5852 -2.7629 2.7605 0.7624 1.2276 2.6646 2.0097 -3.0792 -3.7603 2.5914 3.3102 -4.4146 -5.0958 -5.4229 -1.7581 -0.8961 0.2526 -1.0842 1.1433 -0.2294 0.9041 1.8894 -2.2138 -1.2721 2.8832 -0.7147 3.7328 0.1767 0.6543 3.2369 2.3962 -3.5145 4.3741 -4.6689 -5.8808 -6.4626 -2.034 -0.8323 -0.3358 -1.1519 1.3448 0.2871 0.29 1.2076 -0.5567 1.9514 -0.1023 1.7179 -0.4051 1.6209 -0.1645 0.9959 -0.7951 -0.0017 -0.1867 0.7415 0.0766 -0.0234 -1.2447 -0.4512 -0.356 0.9715 -1.0727 -1.1914 0.8481 -0.12 0.5423 -1.4929 0.5466 -0.6239 1.5435 3.0333 -0.6111 -0.5678 2.2649 2.1305 -1.491 -0.09 1.2541 2.7006 -0.9351 0.4683 -1.7261 -0.32 -0.8751 1.4917 -1.4227 1.7625 0.7442 -2.4042 1.2233 -0.8587 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00F41CAD00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 137.7572 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.936 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10369192 42 18335985286020610245 10675989 125 17909841941877308512 10985338 8 17827620483601047377 11049842 53 18197766718516960106 11763715 3 17471309808025180238 11828042 200 18193263312796367303 11991303 11 18413106169210461110 12013929 112 18264783073885661060 12107183 9 18190172396420416794 12788726 201 18191297380729644179 13150687 139 18338803308204181924 13257819 37 18342735217677842103 133893 2 17554335709445254499 13540713 5 18041263457827583362 13690498 29 18053669354671199058 13757389 114 18339360876658786743 13911987 19 18341047424580636465 14040221 304 18264756685264346573 14114206 34 17980463874572978398 14114211 68 18128533770013993953 14251757 5 18270682085989563650 14294032 229 18342177791448119411 15064981 113 18270953549830134940 15064981 194 17969796365129767117 15131766 46 16660917911305504796 15163728 17 18340491049989295903 15198563 99 18125712642220751999 15297060 5 18272092660629579689 15439362 3 18193840336196437558 15444296 8 17983018048251899870 15876981 60 18046350996332925086 16992828 155 17894341172788680844 19053607 189 18122893244940704841 20101258 96 17906176504907094187 20505436 4 18040714753779334458 20511986 3 18040989661920425392 21033648 144 17895189944821353101 21033650 10 17274830103819990240 21133410 127 17899137105033500532 21781055 127 17915459398513102912 22956985 138 8861212113806861303 23366157 5 17763179142827201331 23569943 247 13396979007244431548 24771750 20 18198342853861698191 249057 3 18339362943128944986 255183 451 17190378028556056887 27425 322 18040999505895596122 3552219 110 17243025819501098035 3610482 184 17897181310966439412 4015057 19 15841263852712950666 4058900 60 18269280062571977233 4409770 3 18339926038531291355 44249763 50 18270955877877053984 44802255 64 18342187695305327846 484985 159 15553899921298723487 497634 4 17387124480759148018 504843 32 18335423469585022995 5219985 13 18337383842782312501 5265222 85 18412543228005489545 531348 171 18338805606571263546 563151 74 16588026766604444640 57527295 17 15984547680737666761 6058803 2 18042667546945331450 6327066 14 18335138644465574549 6700243 42 17480064025427242420 6898599 12 18337394949894878660 9981440 41 18410296878737151955 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 649.92 16.13 6.6 1.48 29.79 6.27 -0.2 -21.69 5.95 -11.96 1.91 0.61 0.55 -0.94 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1432.665 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 349.2 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 20 27 10 38 18 31 13 32 30 16 15 12 36 29 6 8 19 28 14 35 37 11 9 34 17 5 7 3 2 33 25 23 4 21 24 26 22 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 46 1 -0.19 10 0.27 11 0.27 12 0.37 13 0.37 14 0.33 15 0.1 16 0.45 17 -0.15 18 -0.15 19 0.54 2 -0.57 20 0.18 21 0.09 22 0.12 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.19 29 -0.15 3 -0.52 30 0.13 31 -0.15 32 -0.15 33 -0.15 34 -0.15 4 -0.52 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.81 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 6 -0.84 7 -0.24 8 -0.63 9 0.91 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 2 acceptor 1 3 acceptor 1 3 anion 1 4 acceptor 1 5 cation 1 6 cation 6 15 17 18 23 24 27 rings 6 20 21 25 26 30 31 rings 6 22 28 29 32 33 34 rings 6 5 6 10 11 12 13 rings 6 7 8 16 19 20 21 rings 34 0 0 0 0 0 0 0 1 1