76420216 -OEChem-05062404583D 47 50 0 1 0 0 0 0 0999 V2000 0.9272 2.1251 -1.3961 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1526 -2.4045 0.0734 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9282 -3.6272 0.2093 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2703 -3.3759 0.1899 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6672 -0.1991 -0.5686 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0567 -1.3423 0.3988 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6450 0.3972 0.3513 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8744 -0.0715 -0.4723 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1389 -1.0293 0.0777 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6422 -1.1218 -0.0921 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0585 1.3354 -0.7081 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5571 1.2067 -0.8702 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1242 -2.5162 0.2165 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3951 1.0791 -0.0923 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9811 -0.5870 -2.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3866 -2.0800 0.2715 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1813 0.4167 0.2530 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2527 0.8632 1.7686 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2205 1.5359 1.2140 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2266 1.7755 -0.9693 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7034 -1.3831 0.3101 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8775 2.6891 1.6434 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8836 2.9286 -0.5400 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7091 3.3853 0.7664 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9670 -1.0555 1.4549 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4520 -1.6831 0.9032 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6065 -1.4319 -0.8312 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4995 1.1307 -1.6919 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2843 2.3778 -0.4521 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4615 -1.5058 -2.3332 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6616 0.1902 -2.7400 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0491 -0.7667 -2.1973 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5760 1.4239 0.4284 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5213 0.0956 -0.7381 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6332 -0.2541 0.9924 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6327 1.8717 1.9683 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6720 0.1956 2.5301 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1688 0.8887 1.9167 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5830 -4.5731 0.0941 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5612 1.0298 1.9131 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3958 1.4652 -1.9941 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7396 -0.7181 1.1765 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5141 -2.1126 0.3884 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8432 -0.8001 -0.6020 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7372 3.0481 2.6588 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5308 3.4717 -1.2225 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2195 4.2840 1.1002 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 10 1 0 0 0 0 2 13 2 0 0 0 0 3 4 1 0 0 0 0 3 13 1 0 0 0 0 3 39 1 0 0 0 0 4 16 2 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 13 1 0 0 0 0 6 16 1 0 0 0 0 6 25 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 8 10 2 0 0 0 0 8 12 1 0 0 0 0 9 10 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 11 12 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 14 19 2 0 0 0 0 14 20 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 16 21 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 19 22 1 0 0 0 0 19 40 1 0 0 0 0 20 23 2 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 22 24 2 0 0 0 0 22 45 1 0 0 0 0 23 24 1 0 0 0 0 23 46 1 0 0 0 0 24 47 1 0 0 0 0 M END > 76420216 > 0.6 > 1 6 7 4 5 8 3 2 > 26 1 -0.57 10 0.03 11 0.06 12 0.49 13 0.44 14 -0.14 16 0.33 19 -0.15 2 -0.62 20 -0.15 21 0.06 22 -0.15 23 -0.15 24 -0.15 3 -0.41 39 0.4 4 -0.49 40 0.15 41 0.15 45 0.15 46 0.15 47 0.15 5 0.28 6 0.12 8 -0.12 9 0.14 > 2 > 9 1 1 acceptor 1 3 donor 1 4 acceptor 3 2 3 13 cation 3 7 17 18 hydrophobe 5 3 4 6 13 16 rings 6 14 19 20 22 23 24 rings 6 2 5 6 8 10 13 rings 6 7 8 9 10 11 12 rings > 24 > 0 > 2 > 0 > 0 > 0 > 1 > 34 > 048E147800000001 > 83.843 > 45.799 > 10064457 181 18196665007644011632 10165383 225 17904225640830395884 10863032 1 18268426837063827952 10948715 1 18126561223950712245 10967382 1 17471574330597213551 1100329 8 18266185122318676497 11370993 70 18265891359076918385 11640471 11 17413582844658925177 11646440 116 18268719475483967907 12390115 104 18341063938718878500 12422481 6 18045813150943533393 12553582 1 18049450536528009767 12788726 201 18193854835984923348 12954195 1 18123218881155476140 13027679 85 17977948209110968519 13132413 78 17834131010229557327 13140716 1 18048323528503956066 13149001 5 17552674385439709311 13965767 371 17972591083549648448 14081887 123 18341321305616668354 14142880 1 18334564733612591388 14178342 30 18335412466110607418 14223421 5 18341053016347766070 14787075 74 18201142275154009245 14955137 171 17183667653156386066 15131766 46 15408916188478490696 16752209 62 18336261331467269582 16945 1 18262237836482808007 17138139 8 17912606252033983437 19591789 44 17472705724046978086 19765921 60 17914329070395198721 20510252 161 18340486759000391266 20600515 1 18120945163559014287 20642791 105 18335410275487661561 20739085 24 17613171671816884836 20775438 99 16469478849117410119 21033648 29 18195236720697271168 21524375 3 17913767223894807909 21731228 192 18268157456694196769 229495 10 13900533337514979449 2334 1 18336268929217229303 23419403 2 16823571028049177134 23558518 356 18335992973426585139 23559900 14 18196372739788889340 2748010 2 18191599544457921463 283562 15 18337668719267841066 3091708 16 9271496003003203451 350125 39 18338529525166030875 3886686 26 17976505392374119754 4340502 62 18196381312744618081 474 4 17908700631522546881 495365 180 17614551549998276421 5104073 3 18337655470453730888 6992083 37 18113904853326056300 81228 2 18265914590554821075 84936 182 17767394686949900648 9981440 41 17557385965127384570 > 473.1 6.33 4.14 1.35 6.03 1.47 0.07 -2.58 -1.17 -4.31 -0.75 -0.1 -0.72 -0.15 > 1040.752 > 254 > 2 5 10 $$$$