40995202 -OEChem-04202401213D 65 69 0 1 0 0 0 0 0999 V2000 -7.4551 1.3579 -1.1991 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1707 -4.6412 -0.4368 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9352 -4.5583 -0.7026 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0951 0.2677 0.5081 N 0 0 3 0 0 0 0 0 0 0 0 0 -0.2183 0.1903 0.2236 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8015 1.3539 0.1520 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8765 0.1745 -0.1804 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4310 0.9850 -0.5934 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0907 0.3109 -0.9445 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2556 -0.4929 1.4406 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8376 0.0668 1.5412 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2495 2.4682 -0.2519 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4855 0.1008 0.5289 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1679 0.1679 0.0854 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8151 -1.0489 -0.1105 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2877 0.8212 -0.3562 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0680 -0.7862 1.4342 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2122 -0.9928 -0.2419 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1310 -2.2752 -0.1765 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6723 0.6547 -0.3359 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1353 1.2843 0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4527 -0.9527 1.4544 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8951 -2.1905 -0.4393 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2549 -0.2323 0.5694 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8386 -3.4567 -0.3745 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2221 -3.4140 -0.5060 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8535 2.5304 0.0765 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1615 2.5576 0.5600 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2413 3.7105 -0.3456 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7936 2.2473 -2.0978 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8576 3.7649 0.6215 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9373 4.9178 -0.2843 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2480 -4.5948 -0.2923 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2454 4.9449 0.1994 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3979 -5.2409 0.4610 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0053 0.9097 -1.5241 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2817 -0.6908 -1.3495 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5911 0.8858 -1.7347 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2155 -1.5417 1.1201 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6612 -0.4559 2.4584 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8477 1.0474 2.0307 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2455 -0.5987 2.1820 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6342 2.6227 0.6385 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2124 2.9529 -0.0614 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7707 2.9965 -1.0832 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8346 1.5327 -1.0299 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4973 -1.3886 2.1328 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0542 -2.2690 -0.0643 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9070 -1.6465 2.1559 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9788 -2.1761 -0.5454 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3329 -0.3669 0.5893 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6632 1.6572 0.9060 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2267 3.7215 -0.7367 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5681 2.7143 -2.7153 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1258 1.7105 -2.7804 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2847 3.0567 -1.5632 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8754 3.7868 1.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4618 5.8367 -0.6149 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6127 -5.6245 -0.3693 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7190 -4.0303 -1.1045 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5416 -4.2279 0.6974 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7872 5.8850 0.2472 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9412 -6.1341 0.1410 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5552 -5.5497 1.0876 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0787 -4.6035 1.0340 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 30 1 0 0 0 0 2 25 1 0 0 0 0 2 33 1 0 0 0 0 3 26 1 0 0 0 0 3 35 1 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 4 13 1 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 5 14 1 0 0 0 0 6 14 2 0 0 0 0 6 21 1 0 0 0 0 7 18 1 0 0 0 0 7 21 2 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 36 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 11 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 12 45 1 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 14 15 1 0 0 0 0 15 18 1 0 0 0 0 15 19 2 0 0 0 0 16 20 1 0 0 0 0 16 46 1 0 0 0 0 17 22 2 0 0 0 0 17 47 1 0 0 0 0 18 23 2 0 0 0 0 19 25 1 0 0 0 0 19 48 1 0 0 0 0 20 24 2 0 0 0 0 21 27 1 0 0 0 0 22 24 1 0 0 0 0 22 49 1 0 0 0 0 23 26 1 0 0 0 0 23 50 1 0 0 0 0 24 51 1 0 0 0 0 25 26 2 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 28 31 1 0 0 0 0 28 52 1 0 0 0 0 29 32 2 0 0 0 0 29 53 1 0 0 0 0 30 54 1 0 0 0 0 30 55 1 0 0 0 0 30 56 1 0 0 0 0 31 34 2 0 0 0 0 31 57 1 0 0 0 0 32 34 1 0 0 0 0 32 58 1 0 0 0 0 33 59 1 0 0 0 0 33 60 1 0 0 0 0 33 61 1 0 0 0 0 34 62 1 0 0 0 0 35 63 1 0 0 0 0 35 64 1 0 0 0 0 35 65 1 0 0 0 0 M END > 40995202 > 1 > 1 13 45 42 35 48 23 26 54 33 39 50 3 32 43 11 40 53 19 16 52 46 22 15 41 38 18 25 7 21 14 17 31 44 36 49 24 47 28 30 8 6 34 9 2 4 27 51 20 37 29 10 12 5 > 43 1 -0.36 10 0.37 11 0.37 13 0.1 14 0.41 16 -0.15 17 -0.15 18 0.31 19 -0.15 2 -0.36 20 0.08 21 0.62 22 -0.15 23 -0.15 24 -0.15 25 0.08 26 0.08 28 -0.15 29 -0.15 3 -0.36 30 0.28 31 -0.15 32 -0.15 33 0.28 34 -0.15 35 0.28 4 -0.84 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.84 50 0.15 51 0.15 52 0.15 53 0.15 57 0.15 58 0.15 6 -0.62 62 0.15 7 -0.62 8 0.37 9 0.37 > 7.2 > 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 3 5 6 14 cation 3 6 7 21 cation 6 13 16 17 20 22 24 rings 6 15 18 19 23 25 26 rings 6 27 28 29 31 32 34 rings 6 4 5 8 9 10 11 rings 6 6 7 14 15 18 21 rings > 35 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 0271898200000001 > 169.4432 > 56.005 > 10411042 1 18051132485156992486 10673678 19 18339645671397842888 10675989 125 18339083692206744201 10835480 77 18335697244244904829 11062273 19 18193845834498472878 11093857 51 17897473746404459868 11135609 127 18340476812394872965 11136131 41 18263637532376994546 11297750 10 17970344811221281532 11377469 6 17557709062284403162 11411753 3 18040439867936446481 11719270 70 18339920515182172136 12440610 7 17895767312610923323 12730499 353 18410583911047797088 12788726 201 17037545367408333002 12857493 111 18049434851571533261 12977781 61 17969525838025402859 1361 2 18339082704343069377 13955234 65 18411143528402100010 14068700 686 18335422357352484877 14294032 229 17976544137020641516 14400156 413 18411693267395789049 14790565 3 17979075208281506068 14937079 2 18412546501603557528 15064986 96 18337093602573806512 15324884 4 17898602939960731482 15400415 2 18195811992568505336 15419008 42 17969203591651923877 15439362 3 18411698820703236364 15840311 113 18335144134362518477 15890870 6 18267588090719862584 15927050 60 18198626716755985238 16096371 109 18343576374285724760 16991971 28 18127138464052554118 18393751 57 18193556898631169576 19304144 158 18189045547073002881 19304671 126 17826482533033720989 19315958 150 18410302441400035547 19319366 153 18201437025505288660 19427546 62 18338800134196976016 1979834 28 18188217609778593541 21033650 10 16154845501252641045 21049683 271 18263375715981451622 21703447 108 18262797363357512769 22149856 69 18191612885554531081 23559900 14 18335701577544347641 23845131 108 18266178520843549562 244849 19 17969488343150072093 249999 5 18411982464342909050 32027 91 18263646165324179499 3627633 1 17618509775289784926 4144715 1 18187374220974679809 4403749 210 17978227493422535840 5309563 4 17979357460853499806 563151 97 18195802101248124047 6004065 56 18265891359557141666 6376802 90 18114179757672281881 6695519 79 17982192293565397611 6697151 62 18048576162922843751 7399639 24 18333729130503295349 > 682.75 17.28 7.33 1.17 29.33 4.79 0.02 -13.25 -0.29 -17.88 -1.14 1.97 -0.21 2.95 > 1496.019 > 368.1 > 2 5 10 $$$$