56588210 -OEChem-04192416093D 51 55 0 0 0 0 0 0 0999 V2000 1.6217 -3.9011 0.5109 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1410 1.3024 1.7939 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0898 -2.1300 -0.9080 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1269 -2.0064 0.9415 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3886 -4.2333 0.8107 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3824 -2.5984 -1.3248 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6101 -2.3220 -0.5075 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4251 -1.6477 -1.8352 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2612 -2.8143 0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 -2.2129 0.3412 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3243 -0.8347 0.3847 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1317 -2.9143 0.6901 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6461 -0.7358 0.7591 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5038 0.3055 0.1073 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6584 0.5279 0.8583 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4500 0.4334 0.9478 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1544 1.1876 -0.9110 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4790 1.6377 0.5992 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1237 2.5346 -0.4362 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9581 2.2952 -1.1822 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7050 0.7061 0.1602 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6447 1.8770 1.3452 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9443 3.6446 -0.6952 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4483 2.9849 1.0742 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0988 3.8669 0.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4394 1.8679 0.3976 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1316 -0.2030 -0.8079 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6006 2.1208 -0.3329 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2927 0.0498 -1.5384 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0271 1.2117 -1.3009 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3286 -3.5618 -1.8222 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5115 -1.7134 0.3832 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3559 -3.1040 -0.4373 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0477 -1.9751 -2.6587 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2035 -0.5873 -1.8333 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7486 -1.2901 -1.3649 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0683 -2.2424 1.2240 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9272 -0.1609 1.6585 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7350 1.0280 -1.5162 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6793 -4.9377 0.6335 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3000 -4.5882 1.0835 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6669 2.9702 -1.9843 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9378 1.2004 2.1452 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6905 4.3471 -1.4863 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3473 3.1584 1.6583 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7249 4.7291 -0.1545 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1304 2.5937 1.1449 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5829 -1.1085 -1.0427 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1724 3.0256 -0.1486 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6227 -0.6553 -2.2958 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9305 1.4090 -1.8707 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 2 16 2 0 0 0 0 3 6 1 0 0 0 0 3 9 1 0 0 0 0 3 36 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 4 37 1 0 0 0 0 5 12 1 0 0 0 0 5 40 1 0 0 0 0 5 41 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 31 1 0 0 0 0 7 8 1 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 13 16 1 0 0 0 0 14 15 2 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 15 38 1 0 0 0 0 16 21 1 0 0 0 0 17 20 2 0 0 0 0 17 39 1 0 0 0 0 18 19 1 0 0 0 0 18 22 2 0 0 0 0 19 20 1 0 0 0 0 19 23 2 0 0 0 0 20 42 1 0 0 0 0 21 26 2 0 0 0 0 21 27 1 0 0 0 0 22 24 1 0 0 0 0 22 43 1 0 0 0 0 23 25 1 0 0 0 0 23 44 1 0 0 0 0 24 25 2 0 0 0 0 24 45 1 0 0 0 0 25 46 1 0 0 0 0 26 28 1 0 0 0 0 26 47 1 0 0 0 0 27 29 2 0 0 0 0 27 48 1 0 0 0 0 28 30 2 0 0 0 0 28 49 1 0 0 0 0 29 30 1 0 0 0 0 29 50 1 0 0 0 0 30 51 1 0 0 0 0 M END > 56588210 > 0.8 > 1 23 31 22 10 30 37 13 50 25 34 51 40 24 38 43 7 27 21 4 26 35 6 29 2 42 45 15 36 48 18 5 49 28 32 33 14 9 44 46 11 47 3 16 41 12 39 8 20 17 19 > 49 1 -0.57 10 -0.09 11 -0.05 12 -0.07 13 -0.24 14 0.05 15 -0.15 16 0.57 17 -0.15 2 -0.57 20 -0.15 21 0.09 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.58 30 -0.15 31 0.1 32 0.1 33 0.1 34 0.1 35 0.1 36 0.37 37 0.27 38 0.15 39 0.15 4 0.03 40 0.4 41 0.4 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.88 50 0.15 51 0.15 6 0.05 7 -0.2 8 -0.2 9 0.72 > 6.6 > 11 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 cation 1 4 donor 1 5 cation 1 5 donor 5 4 10 11 12 13 rings 6 14 15 17 18 19 20 rings 6 18 19 22 23 24 25 rings 6 21 26 27 28 29 30 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 21 > 035F77B200000001 > 86.998 > 55.928 > 10290309 65 17766848595323553192 10305334 12 17897701358296661674 10930396 42 18192407716624364466 11370993 70 18338512070535146945 11578080 2 18115037414837646486 11621639 179 17538840288060466245 12107183 9 18188188993033875992 12788726 201 16966050714016752770 13140716 1 18339095864133648106 13540713 4 18264221346932834315 13583140 156 17558272287347931232 14068700 675 17914609458396634240 14955137 171 17550994353152481283 15238133 3 15864063256838478821 15439362 3 18410855451596873204 15775530 1 18264505037933457858 17492 54 18190757335799713422 20642791 105 17975966880541252177 20642791 239 18046660913137061310 20771845 165 18261111902274730428 20775438 99 18269816744580094911 22121540 332 17387395857824128693 22182313 1 18262813976502393371 22393880 68 18337665309801805903 23559900 14 18342740719488737480 24771293 8 18129092334826534746 266924 87 18052254287074217191 283562 15 17398963673848004762 3298306 158 18127980917475625716 3380486 145 17688325890141943363 350125 39 18191895425293097843 4017518 198 18201434827294351902 4409770 3 17831855021228853635 460360 51 18187654664351643714 474 4 18335692841681399561 5171179 24 18194673774737759820 5265222 85 17691700291891856164 532947 4 18411704292095763620 9981440 41 18264765635574582097 > 590.7 10.94 5.35 1.43 10.63 1.86 -0.2 -6.82 -3.55 -6.2 0.26 -0.13 0.02 2.05 > 1320.947 > 313.6 > 2 5 10 $$$$