5460048 -OEChem-03282408143D 20 19 0 0 0 0 0 0 0999 V2000 -0.0069 -1.4016 0.5882 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4800 -0.4262 -0.1549 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4054 1.0202 0.5286 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8404 -2.4323 -0.3792 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7880 1.4596 0.1499 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3529 1.9046 -0.3575 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1134 -0.5249 -0.5344 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3153 0.3801 -0.2974 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1738 0.2811 -0.6661 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0270 -2.2965 0.5213 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6405 0.2505 0.0638 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5309 1.7854 0.5376 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2908 -1.1309 -1.4318 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1867 0.9561 0.6268 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4450 1.0685 -1.1406 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0594 -0.3121 -0.8990 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0522 0.9930 -1.4933 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0152 -2.9075 1.4368 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4586 -0.4802 0.1561 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5945 2.3013 1.5080 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 10 1 0 0 0 0 2 8 1 0 0 0 0 2 11 1 0 0 0 0 3 9 1 0 0 0 0 3 12 1 0 0 0 0 4 10 2 0 0 0 0 5 11 2 0 0 0 0 6 12 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 0 10 18 1 0 0 0 0 11 19 1 0 0 0 0 12 20 1 0 0 0 0 M END > 5460048 > 0.8 > 1 52 45 53 48 83 82 7 65 27 16 19 15 26 80 69 70 37 31 84 11 68 62 23 72 38 71 39 86 51 12 25 20 81 59 76 67 10 78 61 74 35 33 56 79 6 57 4 54 29 30 66 24 22 40 77 14 43 32 49 28 42 13 17 75 50 44 2 21 85 73 9 55 63 5 58 41 64 3 8 36 47 18 34 46 60 > 15 1 -0.43 10 0.66 11 0.66 12 0.66 18 0.06 19 0.06 2 -0.43 20 0.06 3 -0.43 4 -0.57 5 -0.57 6 -0.57 7 0.28 8 0.28 9 0.28 > 8 > 3 1 4 acceptor 1 5 acceptor 1 6 acceptor > 12 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0053505000000001 > 24.2694 > 15.224 > 1 1 18047475513112792967 12138202 97 18272655636041093934 122479 349 18342458136305196488 12932764 1 17203047516938392190 13380535 76 18271242725129305870 14123255 52 18265610992244097957 170605 34 18128255580159607229 18186145 218 18127700335293183756 20524608 308 18341899610057333478 20653085 51 17702956833177847724 20871998 184 18199759196235778911 21499 59 18265890268445310717 21524375 3 18270957921352513052 23402539 116 18129379483397754999 23500284 214 18343308054487931376 305870 269 18120375345842265785 528862 383 17899973833491961195 58734987 124 18195804304718879120 58734987 24 18411978104740249855 68521 5 18266461099589873511 7364860 26 17619069426201680325 81228 2 18263656227989019915 > 211.74 5.46 2.47 0.76 4.42 1.12 0.01 -3.74 -0.22 -2.32 -0.3 -0.19 0.03 -0.02 > 404.885 > 126.4 > 2 5 10 $$$$