46094824 -OEChem-05092414163D 42 44 0 0 0 0 0 0 0999 V2000 -0.2242 1.2710 -0.9970 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3917 -3.4948 -0.0268 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6918 0.1796 0.5064 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7255 -2.6659 0.3326 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2614 2.5078 -0.5673 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0345 0.1904 -0.1984 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9244 0.9198 -1.6018 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6233 0.2943 -1.1409 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0198 -1.2225 -0.4126 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3759 -1.0168 -0.7985 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8829 1.2067 -0.4957 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7176 -0.0605 -0.4752 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6373 0.1730 0.0594 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0252 2.5089 -0.0167 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5396 -2.4856 -0.0049 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5339 0.4416 1.0937 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9217 2.7776 1.0176 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7353 1.4216 -0.2521 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6761 1.7438 1.5728 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1694 1.3784 0.1366 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0445 -4.8024 0.3596 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1278 2.3632 0.1990 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1245 -5.7597 0.2668 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3154 1.7287 0.6351 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9980 0.4015 0.8082 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4017 0.2392 -2.3208 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7250 1.8333 -2.1781 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1395 -1.7842 -0.8307 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5714 -0.6216 0.0981 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5418 -0.8456 -0.3068 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4427 3.3238 -0.4384 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1221 -0.3630 1.5252 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0322 3.7914 1.3911 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3743 1.9530 2.3779 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4189 -4.7706 1.3886 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8477 -5.1295 -0.3096 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9930 3.4087 -0.0392 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8258 -6.7711 0.5560 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5209 -5.7859 -0.7537 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9426 -5.4328 0.9170 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2818 2.1819 0.8023 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5585 -0.4662 1.1240 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 12 1 0 0 0 0 2 15 1 0 0 0 0 2 21 1 0 0 0 0 3 20 1 0 0 0 0 3 25 1 0 0 0 0 4 15 2 0 0 0 0 5 18 2 0 0 0 0 6 12 1 0 0 0 0 6 18 1 0 0 0 0 6 29 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 10 2 0 0 0 0 9 10 1 0 0 0 0 9 12 2 0 0 0 0 9 15 1 0 0 0 0 10 28 1 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 13 16 1 0 0 0 0 13 30 1 0 0 0 0 14 17 2 0 0 0 0 14 31 1 0 0 0 0 16 19 2 0 0 0 0 16 32 1 0 0 0 0 17 19 1 0 0 0 0 17 33 1 0 0 0 0 18 20 1 0 0 0 0 19 34 1 0 0 0 0 20 22 2 0 0 0 0 21 23 1 0 0 0 0 21 35 1 0 0 0 0 21 36 1 0 0 0 0 22 24 1 0 0 0 0 22 37 1 0 0 0 0 23 38 1 0 0 0 0 23 39 1 0 0 0 0 23 40 1 0 0 0 0 24 25 2 0 0 0 0 24 41 1 0 0 0 0 25 42 1 0 0 0 0 M END > 46094824 > 0.8 > 1 30 86 39 83 114 108 29 115 34 52 99 75 56 51 77 107 124 97 71 123 50 84 121 63 65 126 116 112 15 49 110 127 54 100 113 118 42 58 109 91 32 106 69 87 20 26 17 96 89 43 119 70 90 95 122 46 128 68 74 104 94 105 9 117 27 5 47 41 23 19 48 45 111 101 73 88 98 18 72 40 11 92 125 57 62 61 60 64 37 33 28 35 7 31 80 66 120 44 103 14 3 59 93 21 78 81 102 67 85 8 24 25 12 13 36 79 76 16 53 82 6 10 4 38 22 2 55 > 34 1 -0.08 10 -0.15 11 -0.14 12 0.1 13 -0.15 14 -0.15 15 0.81 16 -0.15 17 -0.15 18 0.71 19 -0.15 2 -0.43 20 0.05 21 0.28 22 -0.15 24 -0.15 25 -0.01 28 0.15 29 0.37 3 -0.28 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 37 0.15 4 -0.57 41 0.15 42 0.15 5 -0.57 6 -0.49 7 0.32 8 -0.14 9 -0.09 > 8 > 7 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 5 1 8 9 10 12 rings 5 3 20 22 24 25 rings 6 11 13 14 16 17 19 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 02BF59E800000001 > 46.5614 > 35.522 > 10493431 412 18410854373543770556 10674148 151 18343867702687564216 10692045 39 18270394989375591538 10906281 52 18271814566340737508 11036077 3 18410292506243809244 11115154 58 17266067250014410319 12107183 9 18335409180840408434 12390115 104 18341057396950657620 12516196 113 9439401328517398628 12788726 201 17614578350477776142 13140716 1 18337389331782399351 13583140 156 16443607065346944701 13782708 43 13046209551860126864 14363568 33 17978793406745343599 14444916 359 18336268947383685022 14466204 15 18412544301404643168 14790565 3 18410290298662709228 14866123 147 18264763436288309282 14955137 171 17905325126757576102 15042514 8 17902507417415040023 15183329 4 14333130753966209900 15347590 135 18270980002844882881 15664445 248 17697605385600794878 15927050 60 18411699898477030742 16126227 98 18338519771902378832 16992727 255 11599189590154521771 17913733 40 18411143498105148977 20505436 4 17917709059812810925 20739085 24 18189060789368305892 21120745 212 17470183907801729045 21424621 283 18273212010869492992 21478907 32 17685767330504165398 21756936 100 17988637519369538677 21781051 124 17968961724747454530 22224240 67 18411419531817283033 23536364 44 10591776337543918243 23845131 108 18408321077917166371 3411729 13 18271812250793701885 38695281 34 18337101293995102110 392239 28 18269851968212855273 5104073 3 18191882128401371321 5385378 56 18339929203710562040 563151 74 18197241182297292001 59755656 520 18412543228015448028 6442390 28 18409459089256932135 6691757 9 18265870597853498888 7226269 152 17847061090652379560 79837 15 18337110188967629659 9658208 31 18340220660413185230 9981440 41 18409175407046742571 > 489.88 13.48 5.54 1.15 6.84 12.51 0.03 -15.61 -6.38 -1.21 -1.18 -1.17 -0.48 -0.63 > 1041.121 > 273.8 > 2 5 10 $$$$