65647 -OEChem-03282414163D 52 55 0 0 0 0 0 0 0999 V2000 -3.0227 0.3836 4.5469 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7237 -1.7678 -1.5665 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.3556 1.6279 -0.4584 S 0 0 0 0 0 0 0 0 0 0 0 0 3.6687 2.5365 0.6307 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6820 1.9868 -1.8276 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8998 2.6425 -2.9332 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6626 2.1170 -0.6754 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2080 0.8109 -1.6941 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7620 2.4491 -0.6885 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6336 1.2424 -0.3980 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2364 1.6494 0.5571 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3466 0.7810 0.6098 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3971 2.3321 -1.8475 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1510 0.0917 -0.0937 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9407 0.1611 -0.6120 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8961 2.2242 -1.7250 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6687 2.0557 1.7812 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9032 0.4089 1.8471 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2355 -1.3010 -0.6083 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4738 -0.7647 -1.1317 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4344 -0.2259 1.2230 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2149 1.6652 3.0064 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3393 0.8523 3.0393 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3938 -2.3141 0.4776 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1002 -1.9773 -0.8438 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0608 -1.4385 1.5110 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2938 -2.2379 -1.0215 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4932 -1.7083 -0.1736 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0624 -3.6114 0.7856 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6124 -3.5957 -0.9999 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8118 -3.0660 -0.1519 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8716 -4.0098 -0.5652 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9561 3.2808 -0.0028 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0380 2.8456 -1.6727 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4525 0.4606 -1.1431 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4410 0.8179 0.5910 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2822 2.7848 -0.8665 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3517 2.6716 -2.6152 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1887 2.7202 1.8284 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7789 -0.2300 1.9010 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2459 -0.5234 -2.1653 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1751 0.4381 2.0418 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7547 2.0172 3.9263 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3511 -2.6530 -1.6571 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2808 -1.6916 2.5448 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2415 -0.9844 0.1383 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6871 -3.5310 1.6817 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3120 -4.3910 0.9497 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7182 -3.9224 -0.0348 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8912 -4.3440 -1.3186 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7933 -3.3883 0.1837 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1202 -5.0668 -0.5490 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 27 1 0 0 0 0 3 4 2 0 0 0 0 3 5 2 0 0 0 0 3 10 1 0 0 0 0 3 14 1 0 0 0 0 6 13 2 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 13 1 0 0 0 0 8 15 2 0 0 0 0 8 16 1 0 0 0 0 9 10 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 12 2 0 0 0 0 11 17 1 0 0 0 0 12 15 1 0 0 0 0 12 18 1 0 0 0 0 13 16 1 0 0 0 0 14 20 2 0 0 0 0 14 21 1 0 0 0 0 15 19 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 22 2 0 0 0 0 17 39 1 0 0 0 0 18 23 2 0 0 0 0 18 40 1 0 0 0 0 19 27 1 0 0 0 0 19 28 2 0 0 0 0 20 25 1 0 0 0 0 20 41 1 0 0 0 0 21 26 2 0 0 0 0 21 42 1 0 0 0 0 22 23 1 0 0 0 0 22 43 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 24 29 1 0 0 0 0 25 44 1 0 0 0 0 26 45 1 0 0 0 0 27 30 2 0 0 0 0 28 31 1 0 0 0 0 28 46 1 0 0 0 0 29 47 1 0 0 0 0 29 48 1 0 0 0 0 29 49 1 0 0 0 0 30 32 1 0 0 0 0 30 50 1 0 0 0 0 31 32 2 0 0 0 0 31 51 1 0 0 0 0 32 52 1 0 0 0 0 M END > 65647 > 0.8 > 1 26 94 83 87 39 66 22 23 75 73 95 36 86 10 89 62 54 80 82 4 78 32 91 29 72 57 81 14 77 85 88 69 8 100 12 61 48 93 6 34 30 99 2 51 98 53 49 46 45 59 40 79 96 63 15 76 58 55 33 44 20 11 21 71 31 97 64 65 43 41 52 28 13 5 68 16 60 92 74 35 37 38 24 9 25 3 42 70 19 50 67 90 7 18 17 47 84 27 56 > 43 1 -0.18 10 0.11 11 0.12 12 0.09 13 0.57 14 -0.01 15 0.28 16 0.31 17 -0.15 18 -0.15 19 0.09 2 -0.18 20 -0.15 21 -0.15 22 -0.15 23 0.18 24 -0.14 25 -0.15 26 -0.15 27 0.18 28 -0.15 29 0.14 3 1.2 30 -0.15 31 -0.15 32 -0.15 39 0.15 4 -0.65 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.65 50 0.15 51 0.15 52 0.15 6 -0.57 7 -0.48 8 -0.7 9 0.3 > 5.4 > 8 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 acceptor 6 11 12 17 18 22 23 rings 6 14 20 21 24 25 26 rings 6 19 27 28 30 31 32 rings 7 7 8 11 12 13 15 16 rings > 32 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0001006F00000001 > 104.987 > 40.628 > 10074138 170 17273995561778112705 10305334 12 17130156290811996563 10319688 67 16916522350262096811 107951 10 16953096405884556261 10928967 22 18263941946984502986 11285246 1 17676478454160629521 11387372 6 17485957162664990622 12422481 6 18271259269670695759 12633257 1 18058747809642612684 12788726 201 16696991865632042641 131258 38 16978981512020503303 13165053 137 17548121243449669855 14114206 34 16226318227597160676 14279260 333 16808417156055024474 14395042 70 11546070139339772488 14950920 106 17775003466833705354 15361156 5 17748831787395122332 15475509 35 17408525495478421035 18603816 31 18121214286568666586 20681651 13 18270969049861151640 20775530 9 18197776811193914910 21049683 118 16195969413505855243 24893992 56 17773888666257252275 3383291 50 18121205498807212989 345986 75 17773040971448167971 354706 35 17387697347849636230 376196 1 15119601362849259529 44062 13 18188481376794345284 469060 322 18260550025941319434 484985 159 18269273456674768865 508706 21 17985270664684000766 550186 83 10771593234655721511 563151 248 18261118409888564265 57724786 102 10519992543703079796 70251023 43 17754173399714008173 > 638.56 11.96 4.65 3.14 17.86 3.73 -3.08 11.53 -2.26 -1.5 1.1 -3.05 -2.55 -2.3 > 1361.271 > 356.5 > 2 5 10 $$$$