44490020 -OEChem-03192401183D 80 83 0 1 0 0 0 0 0999 V2000 -0.0807 1.5461 10.5138 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3281 -0.1031 -2.3150 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9469 -2.9436 -1.3214 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4677 -4.0175 -5.5172 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4032 1.1158 4.0646 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6639 2.2194 -3.1036 N 0 0 2 0 0 0 0 0 0 0 0 0 -0.1316 -3.0526 -2.3805 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3596 -0.8956 3.1363 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4146 -0.6006 5.4263 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0773 3.0803 -4.6285 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0786 3.1232 -3.4663 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3989 4.1633 -5.6671 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3529 3.2338 -4.1142 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5202 3.0251 -3.9603 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8416 4.0633 -6.1575 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8335 4.0975 -4.9989 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7007 -0.2087 -2.7354 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9241 0.9322 -3.7280 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9427 -1.6040 -3.3665 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5730 -2.7493 -2.3950 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8102 2.6464 -2.2966 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4023 -1.7717 -3.8047 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3356 -3.9940 -3.3918 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2016 -0.3120 -0.9677 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7802 -2.5678 -1.4352 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3371 -1.5141 -0.5027 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4180 -3.3545 -4.2590 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8466 -5.2640 -2.7236 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5396 0.7015 -0.0682 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5324 -1.7082 0.8677 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1736 -0.7029 1.7668 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3600 0.4994 1.3000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0733 -0.0065 4.2007 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2880 -0.0527 6.7248 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6826 -0.7964 7.8370 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2313 1.2309 6.8926 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5577 -0.2565 9.1170 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3563 1.7708 8.1726 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0382 1.0272 9.2848 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1939 2.1157 -5.1373 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9561 4.0565 -2.9015 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9069 2.3024 -2.7630 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2352 5.1583 -5.2338 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2803 4.0740 -6.5234 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0719 3.2017 -4.9438 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4406 4.2353 -3.6704 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2076 3.1223 -3.1123 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6896 2.0329 -4.3966 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9714 3.1318 -6.7221 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0536 4.8871 -6.8484 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8046 5.0856 -4.5232 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8510 3.9560 -5.3801 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3943 -0.1020 -1.8898 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2447 0.7532 -4.5683 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9359 0.9116 -4.1487 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3114 -1.6995 -4.2597 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9117 -2.5126 -1.3800 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0931 -3.6768 -2.6648 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5759 3.5785 -1.7694 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7025 2.8183 -2.9102 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0686 1.9191 -1.5218 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6675 -1.0761 -4.6056 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0886 -1.6108 -2.9665 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5775 -2.7802 -4.1954 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5100 -4.2704 -4.0344 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4111 -3.4071 -3.8018 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1881 -2.3018 -4.4578 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7874 -5.1327 -2.1828 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0260 -6.0377 -3.4789 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1074 -5.6594 -2.0179 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9208 1.6550 -0.4151 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9600 -2.6395 1.2326 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6473 1.3274 1.9321 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1569 -3.5783 -6.0441 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7549 -1.7944 3.4015 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8012 -1.5402 5.3862 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0889 -1.7978 7.7201 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5584 1.8690 6.0843 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8650 -0.8350 9.9832 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7603 2.7703 8.3051 H 0 0 0 0 0 0 0 0 0 0 0 0 1 39 1 0 0 0 0 2 17 1 0 0 0 0 2 24 1 0 0 0 0 3 25 2 0 0 0 0 4 27 1 0 0 0 0 4 74 1 0 0 0 0 5 33 2 0 0 0 0 6 13 1 0 0 0 0 6 18 1 0 0 0 0 6 21 1 0 0 0 0 7 20 1 0 0 0 0 7 23 1 0 0 0 0 7 25 1 0 0 0 0 8 31 1 0 0 0 0 8 33 1 0 0 0 0 8 75 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 9 76 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 40 1 0 0 0 0 11 14 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 15 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 13 45 1 0 0 0 0 13 46 1 0 0 0 0 14 16 1 0 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 15 16 1 0 0 0 0 15 49 1 0 0 0 0 15 50 1 0 0 0 0 16 51 1 0 0 0 0 16 52 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 53 1 0 0 0 0 18 54 1 0 0 0 0 18 55 1 0 0 0 0 19 20 1 0 0 0 0 19 22 1 0 0 0 0 19 56 1 0 0 0 0 20 57 1 0 0 0 0 20 58 1 0 0 0 0 21 59 1 0 0 0 0 21 60 1 0 0 0 0 21 61 1 0 0 0 0 22 62 1 0 0 0 0 22 63 1 0 0 0 0 22 64 1 0 0 0 0 23 27 1 0 0 0 0 23 28 1 0 0 0 0 23 65 1 0 0 0 0 24 26 2 0 0 0 0 24 29 1 0 0 0 0 25 26 1 0 0 0 0 26 30 1 0 0 0 0 27 66 1 0 0 0 0 27 67 1 0 0 0 0 28 68 1 0 0 0 0 28 69 1 0 0 0 0 28 70 1 0 0 0 0 29 32 2 0 0 0 0 29 71 1 0 0 0 0 30 31 2 0 0 0 0 30 72 1 0 0 0 0 31 32 1 0 0 0 0 32 73 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 35 37 1 0 0 0 0 35 77 1 0 0 0 0 36 38 2 0 0 0 0 36 78 1 0 0 0 0 37 39 2 0 0 0 0 37 79 1 0 0 0 0 38 39 1 0 0 0 0 38 80 1 0 0 0 0 M END > 44490020 > 1.2 > 1 18 23 19 22 17 6 10 13 24 20 15 7 8 14 4 25 11 21 5 9 16 2 12 3 > 40 1 -0.19 13 0.27 17 0.28 18 0.27 2 -0.36 20 0.3 21 0.27 23 0.3 24 0.08 25 0.54 26 0.09 27 0.28 29 -0.15 3 -0.57 30 -0.15 31 0.12 32 -0.15 33 0.69 34 0.12 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 0.19 4 -0.68 5 -0.57 6 -0.81 7 -0.66 71 0.15 72 0.15 73 0.15 74 0.4 75 0.37 76 0.37 77 0.15 78 0.15 79 0.15 8 -0.55 80 0.15 9 -0.55 > 12.2 > 11 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 cation 1 8 donor 1 9 donor 6 10 11 12 14 15 16 rings 6 24 26 29 30 31 32 rings 6 34 35 36 37 38 39 rings > 39 > 3 > 0 > 0 > 0 > 0 > 1 > 3 > 02A6DD2400000001 > 119.4641 > 55.871 > 100830 39 15893534678320448825 10190206 1 14949731360569968790 10411042 1 15310034951002483374 11146346 60 15383207218461159377 11297750 10 15023204219193086095 11991303 11 15312275506759676644 12539745 222 14500535613206475535 12539747 164 15809089861535642451 12741549 16 15660755860096979399 13911987 19 15317907205217711653 15264996 74 15093847669753639940 15324884 4 17045352084021753142 16114785 44 14799719336651439086 22019808 50 15450203726180608784 23523766 6 14798313443722546662 4409770 3 15892123966268418295 44802255 64 15670600810007486045 4938544 92 15593201741316530385 504843 32 15674538234224624438 5372103 7 15241066645710840388 6086070 43 14744541750239854073 6677587 24 12720163462004071964 6698420 124 16406404050603293767 9831232 110 16258620930592780370 9982175 41 15376746367508295461 > 751.93 23.16 6.53 2.38 84.77 2.26 -0.88 -18.48 4.66 -18.28 3.63 -5.83 -0.78 2.38 > 1580.209 > 423.2 > 2 5 10 $$$$