71242760 -OEChem-04262402363D 59 62 0 1 0 0 0 0 0999 V2000 -0.6568 2.4353 -1.9069 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7929 0.7811 2.0804 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3839 0.8926 3.2109 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3321 -1.7918 2.0240 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8595 -0.8032 2.3353 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0446 -1.1705 -2.3905 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7849 -2.0232 1.0574 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0765 -3.6975 -0.7145 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2848 0.8981 -0.4354 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7974 -3.5302 -0.3838 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8322 1.3199 -0.0811 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6354 1.9677 0.0642 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4856 1.4690 -0.8683 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7109 0.4548 1.2051 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9431 0.7734 -1.0034 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9835 2.2917 -0.6366 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7835 0.9542 1.1544 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4335 0.7964 1.9884 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7464 -1.0411 0.9350 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9233 1.0997 -0.7049 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7170 -0.6960 -1.3019 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8180 0.1142 1.3049 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1517 -1.5819 -0.2328 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8740 0.0783 0.2688 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7048 3.4362 0.0975 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8875 1.0504 -1.7270 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7926 -0.9809 0.1719 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5562 2.2866 -0.0644 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2887 0.4172 -1.3841 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0748 -3.0346 -0.4692 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7457 -1.0180 -0.8491 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7939 -0.0035 -1.7975 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7226 -2.1445 -0.9469 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0825 2.3452 0.2177 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2815 2.9104 0.5081 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1995 0.5243 -1.3450 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8933 1.3100 -1.9610 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7827 2.6375 -1.6581 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9472 3.1675 1.1319 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0805 4.3361 0.1188 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6429 3.7008 -0.4036 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9055 3.2800 -1.4945 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7902 0.1634 2.8308 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9379 1.8415 -2.4713 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0064 2.6105 0.8225 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3559 2.9838 -0.8865 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6107 2.4058 0.2146 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1953 0.8854 -2.3709 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2664 -0.6713 -1.4947 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2983 0.6331 -1.0129 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3099 -1.2318 2.8166 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1205 -0.6491 2.9455 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5285 -0.0166 -2.5980 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3211 -2.2221 -0.0329 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2055 -3.0911 -1.1363 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4275 -1.9952 -1.7727 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4155 -2.7186 0.8200 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0085 -2.9448 -0.1858 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6131 -4.5178 -0.5257 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 42 1 0 0 0 0 2 14 1 0 0 0 0 2 43 1 0 0 0 0 3 18 2 0 0 0 0 4 19 1 0 0 0 0 4 51 1 0 0 0 0 5 22 1 0 0 0 0 5 52 1 0 0 0 0 6 21 2 0 0 0 0 7 27 1 0 0 0 0 7 57 1 0 0 0 0 8 30 2 0 0 0 0 9 15 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 10 58 1 0 0 0 0 10 59 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 11 34 1 0 0 0 0 12 13 1 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 14 18 1 0 0 0 0 14 19 1 0 0 0 0 15 21 1 0 0 0 0 15 37 1 0 0 0 0 16 20 1 0 0 0 0 16 25 1 0 0 0 0 16 38 1 0 0 0 0 17 18 1 0 0 0 0 17 22 2 0 0 0 0 19 23 2 0 0 0 0 20 24 2 0 0 0 0 20 26 1 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 23 30 1 0 0 0 0 24 27 1 0 0 0 0 25 39 1 0 0 0 0 25 40 1 0 0 0 0 25 41 1 0 0 0 0 26 32 2 0 0 0 0 26 44 1 0 0 0 0 27 31 2 0 0 0 0 28 45 1 0 0 0 0 28 46 1 0 0 0 0 28 47 1 0 0 0 0 29 48 1 0 0 0 0 29 49 1 0 0 0 0 29 50 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 32 53 1 0 0 0 0 33 54 1 0 0 0 0 33 55 1 0 0 0 0 33 56 1 0 0 0 0 M END > 71242760 > 0.8 > 1 6 2 7 5 12 10 9 4 3 14 13 11 8 > 40 1 -0.68 10 -0.8 12 0.14 13 0.28 14 0.48 15 0.33 16 0.14 17 -0.12 18 0.49 19 -0.06 2 -0.68 20 -0.14 21 0.49 22 0.05 23 0.03 24 0.03 26 -0.15 27 0.08 28 0.27 29 0.27 3 -0.57 30 0.62 31 -0.14 32 -0.15 33 0.14 4 -0.53 42 0.4 43 0.4 44 0.15 5 -0.53 51 0.45 52 0.45 53 0.15 57 0.45 58 0.37 59 0.37 6 -0.57 7 -0.53 8 -0.57 9 -0.81 > 2.6 > 16 1 1 acceptor 1 1 donor 1 10 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 donor 1 5 donor 1 6 acceptor 1 7 donor 1 8 acceptor 1 9 cation 6 11 12 13 14 17 18 rings 6 11 14 15 19 21 23 rings 6 12 16 17 20 22 24 rings 6 20 24 26 27 31 32 rings > 33 > 3 > 3 > 0 > 0 > 0 > 1 > 420 > 043F140800000001 > 111.8942 > 81.357 > 10006869 2 7997707397627879919 10369192 42 14635169922905845654 10670039 82 9511458962027657994 10764073 3 17901147141817608115 107951 10 17676215641112732307 10863032 1 18338230599937695629 11578080 2 18128812126137968945 11595378 159 11025800907265760100 11640471 11 11891602598621426760 12363563 72 16343704352299411032 12553582 1 18336273345113100530 12596599 1 18272105906571788660 12788726 201 18197787604737314944 12892183 10 9511469922061250796 13224815 77 18272940457393192944 13782708 43 16485835008841571503 14279260 333 16734387085443574194 14341114 328 8934993806659705893 15664445 248 17257359173576545303 17349148 13 17703799093349718445 17809404 112 16845277384973441406 17980427 23 16807840217024062420 18603816 31 17559943326094961470 18981168 100 14129600169512000905 19319366 153 17386000620629040010 20764821 26 18127152791868093054 20775530 9 17697319869033549726 21756936 100 8430016661182160950 21781051 124 18272649083050096191 22393880 68 18337959020945300468 23227448 37 15285657511361918781 23419403 2 13086524721518042489 23559900 14 18201430415550717712 238 59 17245551449322877990 3027735 51 18056199059726138999 35225 105 15623175652350167618 4280585 95 18409720756487947666 44062 13 18413671326734998119 463206 1 18335984177802989826 5252454 2 14129060326746434312 > 622.21 9.56 3.44 2.21 4.5 1.65 -1.01 2.09 5 -0.56 0.69 -0.37 -0.13 -0.46 > 1372.131 > 329.7 > 2 5 10 $$$$