52109338 -OEChem-03282418513D 59 63 0 0 0 0 0 0 0999 V2000 8.5795 -0.6421 0.1238 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0557 -1.3600 -0.0773 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2321 0.4702 0.0749 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0849 0.0887 0.0907 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9008 -0.4549 -0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5817 1.9304 0.1249 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4397 -1.8371 -1.4135 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9825 -2.3742 0.9808 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7432 -2.6299 -1.3459 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2829 -3.1734 1.0497 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6638 -3.7452 -0.3103 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8135 -0.8708 0.0154 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1448 1.6116 0.1419 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1887 -0.9013 0.6879 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4871 1.2785 -0.5151 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2286 -0.2324 -0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1479 0.6549 0.0668 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8045 1.0336 0.0474 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4649 -0.0960 0.0984 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9133 2.1169 0.1149 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1950 1.2405 0.0376 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0673 -0.8105 1.1339 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2453 0.4347 -0.9288 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4525 3.3998 0.1718 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7064 2.5331 0.0954 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8339 3.6137 0.1626 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4499 -0.9941 1.1424 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6279 0.2511 -0.9203 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2302 -0.4632 0.1153 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3166 -0.0726 -0.9572 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6361 -2.4636 -1.8202 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5777 -0.9961 -2.1042 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8116 -1.8974 1.9537 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1359 -3.0447 0.7887 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5686 -1.9547 -1.0873 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9703 -3.0523 -2.3310 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1802 -3.9841 1.7796 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0909 -2.5213 1.4052 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6289 -4.2591 -0.2415 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9210 -4.4894 -0.6217 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8969 -1.1781 -1.0343 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1839 -1.6074 0.5288 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2945 1.8883 1.1928 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7371 2.4867 -0.3780 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5925 -1.9151 0.5755 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0840 -0.6953 1.7604 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1419 2.1507 -0.3967 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3438 1.1054 -1.5890 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8995 0.4145 -0.0089 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4904 -1.2235 1.9568 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8049 0.9828 -1.7574 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7911 4.2625 0.2250 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7797 2.6972 0.0893 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2250 4.6261 0.2083 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9143 -1.5485 1.9534 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1736 0.6869 -1.7503 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0362 -0.5216 -1.9160 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2334 1.0194 -0.9698 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3721 -0.3107 -0.7894 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 2 16 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 3 17 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 4 19 1 0 0 0 0 5 16 2 0 0 0 0 5 17 1 0 0 0 0 6 17 2 0 0 0 0 6 20 1 0 0 0 0 7 9 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 8 10 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 11 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 11 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 14 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 15 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 16 18 1 0 0 0 0 18 20 1 0 0 0 0 18 21 2 0 0 0 0 19 22 2 0 0 0 0 19 23 1 0 0 0 0 20 24 2 0 0 0 0 21 25 1 0 0 0 0 21 49 1 0 0 0 0 22 27 1 0 0 0 0 22 50 1 0 0 0 0 23 28 2 0 0 0 0 23 51 1 0 0 0 0 24 26 1 0 0 0 0 24 52 1 0 0 0 0 25 26 2 0 0 0 0 25 53 1 0 0 0 0 26 54 1 0 0 0 0 27 29 2 0 0 0 0 27 55 1 0 0 0 0 28 29 1 0 0 0 0 28 56 1 0 0 0 0 30 57 1 0 0 0 0 30 58 1 0 0 0 0 30 59 1 0 0 0 0 M END > 52109338 > 0.8 > 1 41 17 40 28 19 36 9 43 2 11 22 38 33 14 39 15 8 31 10 32 4 13 26 7 25 12 23 34 18 29 24 3 37 5 30 21 27 6 16 42 35 20 > 34 1 -0.36 12 0.37 13 0.37 14 0.37 15 0.37 16 0.41 17 0.72 19 0.1 2 -0.84 20 0.31 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.08 3 -0.84 30 0.28 4 -0.84 49 0.15 5 -0.62 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 6 -0.62 7 0.37 8 0.37 > 6.4 > 8 1 1 acceptor 1 4 cation 4 3 5 6 17 cation 6 18 20 21 24 25 26 rings 6 19 22 23 27 28 29 rings 6 2 7 8 9 10 11 rings 6 3 4 12 13 14 15 rings 6 5 6 16 17 18 20 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 031B201A00000001 > 126.1825 > 40.631 > 10299344 5 18113902624775781264 10319926 262 18341881996338326928 10411042 1 18195245745066533647 10595046 47 18334015016975596232 11007060 377 18261397801578575496 11101153 10 18263647436101651685 11135926 11 17603580807976212026 11315181 36 18040154036860766031 11545043 162 18059850683802377601 11809386 21 18408599271332829291 11963148 33 18412257338298842670 12082328 90 18411980261304358766 12089408 11 18259704494375739790 12166972 35 17677048078804588951 12236239 1 18041000596606181888 12539745 222 17846506963263112195 12760667 363 18338233886194474851 13631057 29 18410290332974819123 13673619 4 17988644154740466395 13690498 29 18341326777652773655 13782708 43 17917144004703324546 14347332 77 18339361967495830333 14844126 61 18412542133389917035 14856354 85 18411700967664697165 15021287 119 17168154411655984565 15131766 46 15649909277453262813 15183329 4 17603579738624034074 15250474 111 18188478099629466203 15439362 3 17910114603982132613 15461852 350 17774994683235727477 15467298 65 18187351104670221426 15510794 2 17917992747030163550 1577012 14 18114179710338055066 15876981 60 18333736823101297181 15890870 6 18122059811496826461 16087824 20 18411415078854426429 16989713 51 17917423289136127319 16992828 155 17387687207158344317 17686467 74 18262797488624214104 18681886 176 18411695517904943464 18927931 339 18342738542172492071 19427546 20 18408319974120887117 21130935 74 18410006608268929306 21236236 1 18409729564806618859 21267235 1 18337392750729211179 21639891 77 18202001049643912857 21703447 108 18196078065945486777 21792961 116 17560805377981753610 21795232 338 18341619243530117953 22899556 105 17975431413956905911 2303208 19 17561088003661696110 23081809 10 18040718065541802216 23522609 53 17896343362605091956 23559900 14 18343575235597618993 249057 25 17895201030179079444 2747138 104 18338515377633643554 32027 91 17699020482972696550 335352 9 18410569557784656357 335507 130 18261403247444294218 3504750 166 17899117344615671912 3610482 184 17968961724066693661 395649 100 18407759244312090830 397830 11 17631437016822750288 4015057 19 17023476351231543428 4073 2 18336832992079091154 437795 160 18411972582372202130 44389302 135 18191012415379670778 497634 4 18040711485298633407 49967989 163 18115322171307319810 504579 68 18260824903911346598 5104073 3 18343020033833525001 5171179 24 18129370682925103561 5265222 85 18201156663637108502 5372103 7 13181645156892553811 57527293 21 17344348011108220373 57634706 229 17772485495191958449 58083652 198 15123498204151837770 5969126 39 18342450487485296911 59755656 520 16515691030895403737 6691757 9 18271812273012817681 6698420 124 17699585645129479273 6700243 42 17914088423087642829 9831232 110 18130236948428736606 > 586.61 23.25 3.81 1.02 48.52 0.04 -0.09 -7.51 -2.84 -12.5 0.18 0.2 -0.57 -1.35 > 1274.44 > 317.6 > 2 5 10 $$$$