60182255 -OEChem-04262421023D 49 52 0 1 0 0 0 0 0999 V2000 1.2794 2.1344 0.8737 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8043 -0.8191 0.4100 O 0 5 0 0 0 0 0 0 0 0 0 0 6.0040 0.9588 1.4190 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4609 -1.0637 -0.4601 N 0 0 2 0 0 0 0 0 0 0 0 0 -5.1530 -2.2964 0.7130 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1465 0.7345 -0.3736 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7622 -1.2123 -1.3959 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8524 -0.0508 0.6895 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.1739 -2.3396 0.2113 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8646 -0.9175 -0.8654 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7618 -2.3935 1.6222 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5923 -0.9095 -1.6320 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8700 -0.9335 0.2902 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2257 -2.8306 1.7032 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2441 -0.4385 -1.1261 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0782 1.1181 0.2127 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2230 0.2255 -0.0649 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0205 -0.8891 -0.8786 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2616 1.6237 -0.1972 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4908 0.5079 0.4574 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1064 -1.7244 -1.1661 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7160 1.9262 1.0864 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8897 2.1840 -1.3094 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5637 -0.3326 0.1638 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3724 -1.4477 -0.6483 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7985 2.7892 1.2579 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9722 3.0469 -1.1382 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4266 3.3494 0.1455 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0898 -2.4499 0.3371 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5054 -3.1982 -0.3867 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1326 -1.6694 -1.6207 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9861 0.0555 -1.3577 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6346 -1.4198 2.1139 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1715 -3.1015 2.2186 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4912 -1.8504 -2.1886 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9706 -0.1778 -2.3505 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5643 -0.2861 1.1207 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8114 -0.5129 -0.0835 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2702 -3.9250 1.6422 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6033 -2.5786 2.7016 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1820 -2.9127 -0.0986 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6258 1.3841 1.0867 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9699 -2.6012 -1.7949 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2457 1.4884 1.9632 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5283 1.9920 -2.3161 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1843 -2.1256 -0.8990 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1543 3.0222 2.2571 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4563 3.4894 -2.0038 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2690 4.0218 0.2789 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 0 0 0 2 8 1 0 0 0 0 3 8 2 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 12 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 5 41 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 6 19 1 0 0 0 0 7 15 2 0 0 0 0 7 18 1 0 0 0 0 8 24 1 0 0 0 0 9 11 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 13 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 14 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 15 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 20 1 0 0 0 0 18 21 1 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 20 42 1 0 0 0 0 21 25 2 0 0 0 0 21 43 1 0 0 0 0 22 26 1 0 0 0 0 22 44 1 0 0 0 0 23 27 2 0 0 0 0 23 45 1 0 0 0 0 24 25 1 0 0 0 0 25 46 1 0 0 0 0 26 28 2 0 0 0 0 26 47 1 0 0 0 0 27 28 1 0 0 0 0 27 48 1 0 0 0 0 28 49 1 0 0 0 0 M CHG 2 2 -1 8 1 M END > 60182255 > 0.8 > 1 18 19 25 12 13 20 7 3 23 17 22 24 5 6 21 4 14 11 10 2 16 8 15 9 > 36 1 -0.57 10 0.27 12 0.33 13 0.27 14 0.27 15 0.45 16 0.54 17 0.09 18 0.18 19 0.12 2 -0.52 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.13 25 -0.15 26 -0.15 27 -0.15 28 -0.15 3 -0.52 4 -0.81 41 0.36 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 -0.9 6 -0.24 7 -0.63 8 0.91 9 0.27 > 5.4 > 11 1 1 acceptor 1 2 acceptor 1 2 anion 1 3 acceptor 1 4 cation 1 5 cation 1 5 donor 6 17 18 20 21 24 25 rings 6 19 22 23 26 27 28 rings 6 6 7 15 16 17 18 rings 7 4 5 9 10 11 13 14 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 5 > 03964EEF00000001 > 103.6968 > 55.931 > 10688039 33 18336270145293886509 11135609 12 18335703874782632601 12422481 6 17984735301563926107 12788726 201 18262534691626232800 12930653 34 18338798918574090598 13140716 1 17982444103498581262 13540713 4 18130234731434008902 13583140 156 17532094899665430240 14178342 30 18187931638387588846 17349148 13 13118264993823137142 21033648 29 17631996586478582562 21049683 118 17979052913502113593 21236236 1 18341609283031440036 21756936 100 13758356678538429358 22182313 1 17917722253577739462 23559900 14 18114737256347035157 283562 15 18410849937565513095 3027735 51 18337114471429871203 3380486 145 17982721167865262151 350125 39 18271805765393591380 3729539 64 8645679286152098088 376196 1 17553476977683874501 4073 2 18339080385614623954 4340502 62 17911816669768587353 4409770 3 18409438186204847767 469060 322 17676492722226661557 484985 159 18040431084111557227 497634 4 17894911841187780620 5104073 3 18341603764874288418 57527295 17 18121184703256269271 6004065 56 18125437760013708063 7226269 152 18261107483348740583 81228 2 18335717026626230829 9981440 41 17916008067273165038 > 533.71 11.8 3.66 1.5 16.5 1.32 0.03 -4.11 3.99 -6.22 0.85 -0.57 -0.23 1.98 > 1159.818 > 287.6 > 2 5 10 $$$$