68950920 -OEChem-04252401113D 50 53 0 0 0 0 0 0 0999 V2000 -4.0577 4.6272 -0.7849 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4466 -0.6297 -0.6122 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5670 -3.3737 -0.1897 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4065 1.0973 0.2424 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1404 -3.4878 0.5205 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3565 -2.8652 0.5989 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9579 2.4829 -1.6064 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0806 -1.4025 0.0289 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3220 -0.7716 0.1095 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0253 -2.7903 0.2446 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9073 -0.6847 -0.2589 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3192 -1.3397 -0.3331 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5092 0.6526 -0.0918 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3784 -2.7118 -0.1207 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7882 -3.4244 0.1653 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7970 0.4144 0.2950 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4301 -1.5387 0.3958 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4304 1.5435 0.9730 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2864 0.5956 0.2817 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6149 2.9034 0.7496 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7729 1.1683 -1.3506 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8497 1.6893 -0.3759 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1080 -0.3295 0.9260 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8739 3.3183 -0.5468 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5372 3.8770 1.8720 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2341 1.8582 -0.3888 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4924 -0.1608 0.9131 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0555 0.9332 0.2557 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9489 -3.8887 -1.4638 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9151 2.2377 -0.4482 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9313 0.3872 -0.4389 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7264 -4.4990 0.3301 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4726 0.1811 1.3184 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2903 1.3374 -0.0111 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4274 -1.1192 0.4748 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2259 1.1793 1.9774 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8468 0.5266 -2.2240 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2210 2.4162 -0.8834 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6795 -1.1859 1.4400 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8496 4.6925 1.6244 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5274 4.2959 2.0777 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1703 3.4090 2.7916 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6047 2.7292 -0.9182 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1272 -0.8849 1.4163 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9184 -4.3827 -1.3569 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0478 -3.0783 -2.1929 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2179 -4.6238 -1.8152 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6828 2.1971 -1.5178 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5786 3.1716 0.0147 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0059 2.2108 -0.3570 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 12 1 0 0 0 0 2 16 1 0 0 0 0 3 14 1 0 0 0 0 3 29 1 0 0 0 0 4 28 1 0 0 0 0 4 30 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 17 1 0 0 0 0 7 21 1 0 0 0 0 7 24 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 2 0 0 0 0 9 13 1 0 0 0 0 9 17 2 0 0 0 0 10 15 2 0 0 0 0 11 12 1 0 0 0 0 11 31 1 0 0 0 0 12 14 2 0 0 0 0 13 18 1 0 0 0 0 13 21 2 0 0 0 0 14 15 1 0 0 0 0 15 32 1 0 0 0 0 16 19 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 18 20 2 0 0 0 0 18 36 1 0 0 0 0 19 22 2 0 0 0 0 19 23 1 0 0 0 0 20 24 1 0 0 0 0 20 25 1 0 0 0 0 21 37 1 0 0 0 0 22 26 1 0 0 0 0 22 38 1 0 0 0 0 23 27 2 0 0 0 0 23 39 1 0 0 0 0 25 40 1 0 0 0 0 25 41 1 0 0 0 0 25 42 1 0 0 0 0 26 28 2 0 0 0 0 26 43 1 0 0 0 0 27 28 1 0 0 0 0 27 44 1 0 0 0 0 29 45 1 0 0 0 0 29 46 1 0 0 0 0 29 47 1 0 0 0 0 30 48 1 0 0 0 0 30 49 1 0 0 0 0 30 50 1 0 0 0 0 M END > 68950920 > 0.8 > 1 60 4 118 38 3 72 94 54 7 99 77 84 49 97 113 104 89 109 95 29 58 114 44 10 19 24 40 102 67 55 32 56 33 57 74 31 13 96 88 69 90 35 100 16 63 8 68 39 53 47 41 11 43 85 103 48 73 5 92 9 101 22 83 6 66 87 45 81 59 18 80 52 12 46 71 108 70 82 15 75 111 79 116 36 107 76 112 106 115 78 30 65 17 98 34 51 14 37 117 62 21 110 2 93 105 28 86 42 61 91 64 20 23 26 25 50 27 > 36 1 -0.19 10 0.31 11 -0.15 12 0.08 14 0.08 15 -0.15 16 0.42 17 0.16 18 -0.15 19 -0.14 2 -0.36 20 -0.14 21 0.16 22 -0.15 23 -0.15 24 0.5 25 0.14 26 -0.15 27 -0.15 28 0.08 29 0.28 3 -0.36 30 0.28 31 0.15 32 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.36 43 0.15 44 0.15 5 -0.31 6 -0.31 7 -0.62 > 6 > 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 7 acceptor 6 19 22 23 26 27 28 rings 6 5 6 8 9 10 17 rings 6 7 13 18 20 21 24 rings 6 8 10 11 12 14 15 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 041C1B8800000001 > 120.3002 > 40.634 > 100830 39 18409448124559223348 10411042 1 17833270105616269515 10670039 82 18339640148243284856 10675989 125 17473821724002040513 11049842 53 18118151145916024926 11135609 187 18265043632214332237 12107183 9 18045206164511292242 12390115 104 18410580569689828404 12422481 6 17896592904483359012 13140716 1 17976830001638596971 13540713 4 18338529521346382407 14251764 75 18054235328144888889 14347329 18 18341887490081663336 14466204 15 18412260640858654464 14713325 29 18409733997344919371 14848178 96 18196647393793103001 15021287 119 17095521825335869236 15081414 286 17189824446321264599 15439362 3 18123469367357693388 15513586 35 17462032016972636748 16728433 281 18340505413094293804 17844677 252 18263931106465708480 19309040 13 17702387243485127077 19611394 137 17609788856880596139 21033648 29 17916290796965596848 21279426 13 18271814458950470990 21796203 349 17251777996746852027 22956985 138 16673885770498143227 23522609 53 17603881009606484388 24771293 8 18270694147233982467 283562 15 18409445917146584419 4144715 1 18334020497481246458 4197921 191 18187929551297084028 469060 322 18265916794458386137 5265222 85 18053390079181578094 5372103 7 17242707837819278917 6327066 14 18188762847803824965 9849439 229 18193000309793371365 9981440 41 18409446960422509819 > 577.56 15.31 5.72 1.14 30.31 0.03 -0.05 13.74 0.51 -7.09 -0.31 -0.77 0.61 0.56 > 1272.705 > 314.6 > 2 5 10 $$$$