60506428 -OEChem-05092415303D 58 61 0 0 0 0 0 0 0999 V2000 2.5293 -1.6306 2.2245 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5126 3.1804 0.7563 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1080 -2.2791 0.6851 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4402 0.5537 -1.3483 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4884 -2.3845 0.2483 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3656 -1.3385 -0.5758 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0325 -0.5873 -0.7165 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3643 -2.1650 0.7197 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1559 -1.5435 -0.5861 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1283 -3.0650 0.7984 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5612 -0.4096 -0.6636 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8643 0.6576 0.2277 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5480 -0.4483 -1.6214 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2789 -3.1459 0.8187 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0477 1.2453 -0.2245 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7391 -1.3417 -2.7805 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2437 1.1814 1.3791 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4751 -2.2944 1.1915 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6436 2.3353 0.4199 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8285 2.2714 2.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0100 2.8379 1.5598 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7520 -1.6939 0.3736 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7117 -0.3303 -0.2535 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6307 0.8055 0.5521 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7544 -0.1992 -1.6417 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5926 2.0725 -0.0302 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7159 1.0677 -2.2240 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6354 2.2036 -1.4183 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4762 4.4445 0.0954 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4265 -2.0488 -1.4125 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9347 0.2003 0.0387 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9892 -0.0860 -1.6916 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2681 -2.7856 0.7662 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3876 -1.5210 1.6056 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0701 -0.9416 -0.6494 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1642 -2.2350 -1.4392 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1775 -3.8309 0.0132 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1521 -3.5863 1.7632 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1530 -3.8484 1.6531 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4532 -3.7492 -0.0798 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2684 0.7601 -1.8898 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8272 -2.3822 -2.4516 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6434 -1.0922 -3.3452 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8874 -1.2690 -3.4646 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3232 0.7636 1.7740 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5635 2.7770 0.0517 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3544 2.6798 2.9225 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4469 3.6841 2.0840 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3459 -2.9445 -0.5870 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5167 -2.3086 -0.1149 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0222 -1.6291 1.4341 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5949 0.7117 1.6347 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8169 -1.0770 -2.2794 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7488 1.1686 -3.3050 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6093 3.1562 -1.9362 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4123 5.2136 0.8721 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5824 4.5462 -0.5294 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3982 4.6321 -0.4652 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 2 0 0 0 0 2 26 1 0 0 0 0 2 29 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 3 14 1 0 0 0 0 4 13 1 0 0 0 0 4 15 1 0 0 0 0 4 41 1 0 0 0 0 5 18 1 0 0 0 0 5 22 1 0 0 0 0 5 49 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 6 30 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 35 1 0 0 0 0 9 36 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 12 15 1 0 0 0 0 12 17 2 0 0 0 0 13 16 1 0 0 0 0 14 18 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 19 2 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 20 1 0 0 0 0 17 45 1 0 0 0 0 19 21 1 0 0 0 0 19 46 1 0 0 0 0 20 21 2 0 0 0 0 20 47 1 0 0 0 0 21 48 1 0 0 0 0 22 23 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 24 52 1 0 0 0 0 25 27 2 0 0 0 0 25 53 1 0 0 0 0 26 28 2 0 0 0 0 27 28 1 0 0 0 0 27 54 1 0 0 0 0 28 55 1 0 0 0 0 29 56 1 0 0 0 0 29 57 1 0 0 0 0 29 58 1 0 0 0 0 M END > 60506428 > 1.4 > 1 44 35 52 43 72 2 75 20 66 19 82 41 76 18 12 51 50 74 80 6 69 55 38 47 78 9 37 29 62 32 68 8 60 11 59 45 21 23 73 79 71 67 64 54 24 77 25 36 42 5 31 81 57 63 15 61 65 58 3 49 40 10 26 33 39 48 27 70 53 28 13 56 16 30 46 4 34 14 22 17 7 > 36 1 -0.57 10 0.27 11 -0.18 13 -0.33 14 0.33 15 -0.15 16 0.18 17 -0.15 18 0.57 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 0.44 23 -0.14 24 -0.15 25 -0.15 26 0.08 27 -0.15 28 -0.15 29 0.28 3 -0.81 4 0.03 41 0.27 45 0.15 46 0.15 47 0.15 48 0.15 49 0.37 5 -0.73 52 0.15 53 0.15 54 0.15 55 0.15 6 0.18 9 0.27 > 8.2 > 10 1 1 acceptor 1 2 acceptor 1 3 cation 1 4 cation 1 4 donor 1 5 donor 5 4 11 12 13 15 rings 6 12 15 17 19 20 21 rings 6 23 24 25 26 27 28 rings 6 3 6 7 8 9 10 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 039B413C00000001 > 60.8261 > 50.838 > 10290309 65 16680909480820223349 10937287 8 18263081166692398394 11070050 100 16153431619282709698 11112241 14 17240484702231690857 11720765 8 18200604601663244126 12422481 6 16732697251065018014 12655364 74 14212159448790493612 12925494 130 18334016111844149353 14187579 7 18129943502185674425 14251740 57 8502379940610883944 14251764 75 18188504569929382700 14556957 393 17987495080008058245 14790565 3 18338237063994994017 14840074 17 17967544453794976109 14848178 96 18261392278087257702 15001296 14 18411138034643595472 15274700 21 17972341739355090283 16067690 210 18060430109298500864 16991981 162 17988087827742802447 1768 23 17986127222817661785 20567600 9 18411985724265252106 21033648 29 16660637411138904759 21136928 129 12037718997746728894 21223535 225 18343310266965995820 21315763 76 18260534637421430310 21458453 9 17459497540091616473 21774942 28 18131350804977975872 22122407 14 18264781952129524385 23559900 14 16340596943994317479 23569914 152 11309546187047394097 245318 6 18188223051612407652 27425 322 18268150856168707599 2838139 119 18413387631112209591 312425 83 17775016729750822150 34797466 226 16056296406940874099 3552219 110 18412261754056758271 393628 179 17626090207921562112 437795 70 17699598886576625220 5104073 3 17894629270910643634 5951187 136 18271817795928797268 6034566 193 17895775004590856246 > 570.12 15.91 4.55 2.04 1.12 2.23 -0.68 12.19 -3.66 3.33 1.94 -1.12 -0.09 -3.46 > 1223.879 > 315.3 > 2 5 10 $$$$