69798135 -OEChem-04272400263D 55 58 0 0 0 0 0 0 0999 V2000 0.9427 -5.3254 0.2144 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.2159 -4.3261 -1.3306 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.7009 -4.0229 0.7672 F 0 0 0 0 0 0 0 0 0 0 0 0 1.9550 2.4832 -1.7038 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2948 1.6412 0.3942 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2930 0.2865 1.1486 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3766 1.1012 0.0750 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8457 2.4622 0.5040 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3673 -0.0030 0.3952 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5306 2.7831 -0.2069 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9445 0.3530 0.0222 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5746 1.6198 -0.2570 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0223 -0.7969 -0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1880 1.9675 -0.6145 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8110 -1.5534 1.1434 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3623 -1.1293 -1.1924 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9394 -2.6419 1.1132 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4907 -2.2178 -1.2227 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2793 -2.9742 -0.0698 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1086 1.8319 0.3953 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8647 1.4437 1.5013 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7345 2.4083 -0.7100 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8727 2.2084 0.3968 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3468 -4.1376 -0.1015 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2467 1.6320 1.5020 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1166 2.5965 -0.7092 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3506 2.4101 0.3984 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1434 1.1494 0.1188 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6664 0.9436 -1.1478 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3899 -0.2225 -1.3715 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0021 -0.8360 0.8935 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5655 -1.1344 -0.3365 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3262 0.8906 0.5798 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5834 1.1114 -1.0028 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5838 3.2419 0.2844 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6889 2.4680 1.5902 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6825 -0.9156 -0.1264 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4119 -0.2147 1.4712 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7467 3.0984 -1.2356 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0605 3.6363 0.2971 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3082 -1.3060 2.0779 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5219 -0.5613 -2.1057 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6661 1.2351 1.2506 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7790 -3.2239 2.0169 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9881 -2.4613 -2.1546 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3891 0.9934 2.3689 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2160 2.7325 -1.6014 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8221 1.3286 2.3726 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5927 3.0447 -1.5774 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6605 2.8033 1.3766 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6334 3.1959 -0.3147 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5229 1.6595 -1.9499 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8155 -0.4207 -2.3505 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1099 -1.5145 1.7333 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1255 -2.0500 -0.4881 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 24 1 0 0 0 0 3 24 1 0 0 0 0 4 14 2 0 0 0 0 5 14 1 0 0 0 0 5 20 1 0 0 0 0 5 43 1 0 0 0 0 6 28 1 0 0 0 0 6 31 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 8 10 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 9 11 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 12 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 15 17 1 0 0 0 0 15 41 1 0 0 0 0 16 18 2 0 0 0 0 16 42 1 0 0 0 0 17 19 2 0 0 0 0 17 44 1 0 0 0 0 18 19 1 0 0 0 0 18 45 1 0 0 0 0 19 24 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 25 1 0 0 0 0 21 46 1 0 0 0 0 22 26 2 0 0 0 0 22 47 1 0 0 0 0 23 25 2 0 0 0 0 23 26 1 0 0 0 0 23 27 1 0 0 0 0 25 48 1 0 0 0 0 26 49 1 0 0 0 0 27 28 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 29 52 1 0 0 0 0 30 32 2 0 0 0 0 30 53 1 0 0 0 0 31 32 1 0 0 0 0 31 54 1 0 0 0 0 32 55 1 0 0 0 0 M END > 69798135 > 1 > 1 15 10 23 25 16 19 21 7 12 4 24 26 13 6 20 22 9 11 17 2 18 14 8 5 3 > 43 1 -0.34 10 0.14 11 -0.17 12 -0.12 13 0.03 14 0.62 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.14 2 -0.34 20 0.12 21 -0.15 22 -0.15 23 -0.14 24 1.16 25 -0.15 26 -0.15 27 0.29 28 0.17 29 -0.15 3 -0.34 30 -0.15 31 0.16 32 -0.15 4 -0.57 41 0.15 42 0.15 43 0.37 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.55 52 0.15 53 0.15 54 0.15 55 0.15 6 -0.62 9 0.14 > 7.8 > 7 1 4 acceptor 1 5 donor 1 6 acceptor 6 13 15 16 17 18 19 rings 6 20 21 22 23 25 26 rings 6 6 28 29 30 31 32 rings 6 7 8 9 10 11 12 rings > 32 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 042908F700000001 > 81.1337 > 35.523 > 10319688 67 18057583530351164520 11135926 11 18409727353500016981 11136131 41 18261946354570460402 11227688 84 17690838956942062398 11421498 54 17489312923808809976 11719270 70 18409724058521564176 12156800 1 17981576545995666290 12596602 18 17418098702191491601 1361 2 18409449180540780249 13692114 37 18200864189059235494 14068700 686 18409444752493431773 14190465 44 18198613527676245592 15250474 111 18269830931325862985 16993438 75 18189620630161531339 17138139 8 17844788455941005949 18681886 176 18335138726460544800 19319366 153 18342448249211470783 20028762 73 18199748055776558198 20764821 26 18265058114622118343 21133410 38 18129677309557249595 21133410 62 18190157127843951991 21133410 90 17129031756884160923 21197605 99 18411141380586200818 21315763 178 18273218582417290913 21315764 371 18270695185318290332 21623969 137 18410012152227494469 21792964 463 16883020483965879628 21792965 131 18189314880166644562 23516275 137 16915691187742770223 23559900 14 17977945679100788241 23569917 315 18342461418209278886 25222932 49 17989199361058218389 4340502 62 18343585153151806756 437795 51 17489296551340814672 463206 1 18270964660957897827 > 620.89 14.86 5.45 1.3 14.27 7.94 -0.05 -6.33 -0.4 -2.48 -0.31 0.69 0.02 -0.46 > 1354.606 > 337.8 > 2 5 10 $$$$