23480 -OEChem-04262407033D 48 49 0 1 0 0 0 0 0999 V2000 2.3393 -1.0737 0.5253 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8144 -0.7636 -0.8043 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3036 -1.0671 -0.9054 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7558 -0.7541 0.6069 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5910 -0.3318 0.1313 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5871 -1.5848 -1.8375 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5450 1.1889 -0.0066 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0269 -0.8388 0.1628 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0866 -0.3665 2.0521 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5600 -1.9925 0.1975 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0690 0.4133 -0.3365 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7288 1.9608 1.1192 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7297 -0.7752 1.3481 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3209 1.7338 -1.2514 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5799 -1.3454 -0.9949 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6865 3.3494 0.9935 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0447 -1.2392 1.3770 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2785 3.1224 -1.3769 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8950 -1.8094 -0.9660 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4613 3.9301 -0.2544 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6275 -1.7563 0.2201 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8954 0.2946 -1.0597 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0184 -0.8904 -1.9376 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1737 -2.1496 -0.7513 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1777 -0.5836 1.1175 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8325 -0.5191 1.2132 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0103 -1.5777 -2.7740 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6285 -2.6447 -1.5553 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5697 -1.2697 -2.1721 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8584 -1.1838 2.7465 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1499 -0.1256 2.1654 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5174 0.5138 2.3739 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8087 -2.0763 -0.8604 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0732 -2.9219 0.5181 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5361 -1.9815 0.7013 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4730 1.3011 -0.0815 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1051 0.7262 -0.1347 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0669 0.3027 -1.4158 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8894 1.5240 2.0992 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2871 -0.3892 2.2605 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2040 1.1500 -2.1557 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0553 -1.3860 -1.9417 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8256 3.9784 1.8679 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6142 -1.2007 2.3010 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1099 3.5755 -2.3495 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3510 -2.2078 -1.8677 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4291 5.0112 -0.3525 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6516 -2.1172 0.2425 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 1 26 1 0 0 0 0 2 3 1 0 0 0 0 2 6 1 0 0 0 0 2 22 1 0 0 0 0 3 5 1 0 0 0 0 3 23 1 0 0 0 0 3 24 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 25 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 7 12 2 0 0 0 0 7 14 1 0 0 0 0 8 13 2 0 0 0 0 8 15 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 16 1 0 0 0 0 12 39 1 0 0 0 0 13 17 1 0 0 0 0 13 40 1 0 0 0 0 14 18 2 0 0 0 0 14 41 1 0 0 0 0 15 19 2 0 0 0 0 15 42 1 0 0 0 0 16 20 2 0 0 0 0 16 43 1 0 0 0 0 17 21 2 0 0 0 0 17 44 1 0 0 0 0 18 20 1 0 0 0 0 18 45 1 0 0 0 0 19 21 1 0 0 0 0 19 46 1 0 0 0 0 20 47 1 0 0 0 0 21 48 1 0 0 0 0 M END > 23480 > 0.8 > 3 14 2 10 13 1 12 7 15 11 5 16 6 4 9 8 > 27 1 -0.9 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 0.27 20 -0.15 21 -0.15 26 0.36 39 0.15 4 0.27 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 0.29 7 -0.14 8 -0.14 > 6 > 5 1 1 cation 1 1 donor 4 4 9 10 11 hydrophobe 6 7 12 14 16 18 20 rings 6 8 13 15 17 19 21 rings > 21 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 00005BB800000003 > 76.9134 > 25.371 > 10165383 225 17118362826023902284 10764073 3 16412974547053900889 11045515 52 18333446564694347909 11101153 10 18334305279856555556 11265709 11 18409175419467433005 12160290 23 18046922471717631829 12363563 72 18333453157263717611 12553582 1 18339376239461619655 12633257 1 17275110500511976330 12643181 29 17331683445523426998 12788726 201 18260546710616580522 13004483 165 18410568466287534227 13134695 92 18265611160016542813 13140716 1 18410018701947223105 13149001 5 17898015878277214227 13294875 104 17481714465110751137 133893 2 17760066807222921239 13544653 18 18408603690453302019 13583140 156 17912900839630516954 13681431 1 18265626552952504197 13965767 371 17411657638901470347 14022347 108 18194148324059416871 14081887 123 18268426845585223434 14178342 30 18119526531962219426 14181834 199 18123753316404066605 14251757 17 16226036842555929839 14347332 77 18339368449055719582 14840074 17 17978772834532575488 14955137 171 17983883320905520726 17357779 13 18271508841440109781 17980427 23 17346600816007374073 1813 80 18340215166917703343 18186145 218 10953736733306792919 18222031 100 18271807972790309175 18769570 83 18189044318738398717 18785283 64 17611190742510269573 20097449 115 18409169947763532929 20600515 1 18335993050635561907 20739085 24 18199188562691203960 21041028 32 18337682992066358977 21069387 34 15502652659754749002 21304303 282 17394689957791261749 21344244 78 18058179482780378339 21524375 3 17327187541732320301 22112679 90 18122660251380062733 23175994 123 18186802504517987167 23366157 5 17829607615018700831 23402539 116 18410572872850412690 23419403 2 18120624033102313045 23557571 272 18339643339166635118 23559900 14 18197783189621243510 23845131 108 17332536674687538409 312423 11 18187941525781943470 3187 122 18338216207666031624 59554788 62 17845924186827938326 59755656 520 17688586065815962220 6049 1 17773042960339649694 621550 34 17989202642761157878 6442390 28 17477219227747925745 6913067 236 17844787283420650238 7164475 11 18335420111068069686 7364860 26 17981894343479149701 7399639 24 18130775760154029586 81228 2 18193009131360044509 90316 7 18413387613995552955 9981440 41 17124468508771945370 > 427.19 8.11 3.78 1.64 2.57 5.29 0.13 -8.23 2.29 -1.3 -0.54 0.42 -0.06 0.01 > 892.995 > 243.4 > 2 5 10 $$$$