754726 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 9 9 9 7 7 7 7 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 2 3 4 4 4 5 5 6 7 8 9 9 10 10 11 12 12 13 13 14 16 16 17 17 18 18 18 19 19 19 20 21 23 23 23 15 15 15 6 8 9 8 10 14 22 12 11 15 11 13 24 14 22 16 17 18 20 25 21 26 27 28 29 20 21 23 30 31 32 33 34 1 1 1 1 1 1 1 2 2 3 2 2 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 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 -0.9414 -2.6041 -2.5951 -1.8534 0.1169 -3.2099 -1.9531 -1.2373 -1.0969 0.8177 0.2434 -2.2474 2.3015 -3.4297 -1.8158 3.0637 2.9234 -4.8181 5.0813 4.4555 4.3152 -2.0858 6.5696 0.8715 2.6184 2.3475 -5.0019 -5.5452 -5.0125 5.0418 4.7913 6.9983 6.8967 6.9769 3.8214 2.8773 2.9618 0.3023 -1.0805 0.1792 -4.4563 -0.9488 1.4816 0.0168 1.3988 -1.8829 -0.0815 -1.1337 2.7963 0.9359 -1.1912 -1.6294 -0.2665 0.8435 -1.2838 -3.2954 -0.3649 2.2759 1.7983 -1.9921 -2.2211 -0.8104 -2.2635 1.6393 -2.1518 0.1369 -1.4095 0.0972 -0.1293 -1.1766 1.0017 0.0001 0.0249 0.0108 0.1185 0.0276 -0.0396 0.0022 -0.0432 0.0563 0.0032 0.0447 -0.0859 0.5722 -0.5646 0.0649 0.0056 0.5733 -0.5635 0.0904 0.0062 -0.1131 1.0585 -1.0205 0.9676 0.0497 -0.8063 1.0252 -1.0121 0.8804 0.0444 -0.8986 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000B842600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 48.0332 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.574 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319926 262 18268692958624713194 10411042 1 18122063379638359035 10493431 412 18125449609564707881 10616163 171 18411420622575900702 1100329 8 18192715764067641691 11056379 131 18411146814104634094 12107183 9 17685768031153099066 12173636 292 18193555558395333268 12236239 1 17530682109175704626 12403259 226 18199181966154064088 12403259 415 17989198258016117976 12553582 1 18337094778630252915 12788726 201 18260823800094254162 13140716 1 18195532721015187827 138480 1 16176789313263769513 14508225 48 18339911731936849389 14790565 3 18339086973910495793 14863182 85 15739103056183650391 15042514 8 18337676433229655643 15230672 131 17976549313184668870 15927050 60 17981889636506002381 15961568 22 18191021412608031364 16087824 20 18337671920215955741 17844677 252 18410580591803072148 1813 80 17676484007716873668 19141452 34 18200316649016449231 19591789 44 17978798908893172955 20510252 161 18341892957200224505 20600515 1 18127992960410832371 20693207 138 17844272665098130430 21065198 57 18411699855900948962 21236236 1 18341894060790671361 21267235 1 18337398239328208834 22122407 14 15841283660664828930 22182313 1 17846227609873222838 2297311 6 18411427228055727822 23366157 5 17321822401951715413 23402539 116 18343297094037301623 23557571 272 18272658935187848404 23559900 14 18340480183891154048 23845131 108 17619927062858371897 266924 87 18266449902926579311 283562 15 18339922619979455795 3178227 256 18263096564783281211 335352 9 18338234977158327359 350125 39 18413393159378912128 4214541 1 18411700946574806768 4409770 3 18261663814625573359 5104073 3 18270675364972342498 559249 180 18117835509112332466 59755656 215 18411136926995661742 7364860 26 17474389553121660121 81228 2 18335428975558873777 9709674 26 18343025463125815302 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 431.58 10.31 4.03 0.72 13.95 0.57 -0.02 -3.94 0.24 -5.65 -0.07 0.07 0.19 0.63 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 951.224 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 234.5 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 28 1 -0.34 10 0.35 11 -0.14 12 0.02 13 0.09 14 0.11 15 1.16 16 -0.15 17 -0.15 18 0.18 19 -0.14 2 -0.34 20 -0.15 21 -0.15 22 0.54 23 0.14 24 0.15 25 0.15 26 0.15 3 -0.34 30 0.15 31 0.15 4 0.6 5 -0.58 6 -0.71 7 -0.56 8 -0.03 9 -0.17 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 6 1 5 acceptor 1 6 acceptor 1 7 acceptor 5 4 6 8 12 14 rings 6 13 16 17 19 20 21 rings 6 4 5 8 9 10 11 rings 23 0 0 0 0 0 0 0 1 1