70453179 -OEChem-04232411503D 54 56 0 1 0 0 0 0 0999 V2000 3.3282 -1.8931 -1.7936 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0042 -0.6983 1.6284 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7604 -1.1380 1.5257 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5717 4.1636 0.3297 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2607 -1.1332 0.1203 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.0715 -0.9772 0.4642 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2881 -1.0457 -0.2803 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5780 -3.6064 0.2137 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4534 -2.1534 0.3365 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7643 -1.4787 -0.0931 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9822 -0.9876 -0.2853 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0831 -0.6357 -0.5410 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.4504 0.3561 -0.2918 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6195 -1.4645 -0.7136 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3046 -1.7316 -0.5744 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7636 0.3348 0.1830 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7132 0.0270 0.0192 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0013 -1.7838 0.1844 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0961 -0.8070 0.4082 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5408 -1.1957 0.3188 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2488 0.8214 -0.9436 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8812 1.5923 -0.6569 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5391 1.4927 0.3113 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2810 0.7934 -1.0633 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0980 0.6508 1.2059 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6451 2.7586 -0.5341 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9533 2.7072 -0.0572 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2337 2.1835 -0.9590 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0509 2.0410 1.3102 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6187 2.8072 0.2277 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2331 -1.9043 1.3808 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5971 -1.8525 0.5182 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0187 -1.7466 -1.1282 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9142 -1.2384 -1.4413 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6384 -2.5458 -0.8964 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3630 -0.9818 -1.6645 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3349 -1.0108 1.1262 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0623 -2.8511 0.3456 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9594 -1.2976 0.8252 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4514 1.4533 -0.0713 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0821 0.9435 -1.6432 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3415 1.2019 -1.4246 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8625 1.6495 -1.0298 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2397 -1.1127 -1.2939 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7386 -4.0529 0.5817 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3500 -3.9332 0.7937 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5577 1.4538 0.6825 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9867 0.3243 -1.9979 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4342 0.0642 2.0567 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2112 3.7148 -0.8141 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5286 3.6254 0.0303 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8972 2.7751 -1.8060 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3527 2.5148 2.2404 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8720 4.4234 1.2176 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 2 19 2 0 0 0 0 3 20 2 0 0 0 0 4 30 1 0 0 0 0 4 54 1 0 0 0 0 5 12 1 0 0 0 0 5 15 1 0 0 0 0 5 37 1 0 0 0 0 6 16 1 0 0 0 0 6 18 1 0 0 0 0 6 39 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 7 44 1 0 0 0 0 8 9 1 0 0 0 0 8 45 1 0 0 0 0 8 46 1 0 0 0 0 9 10 1 0 0 0 0 9 15 1 0 0 0 0 9 31 1 0 0 0 0 10 17 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 18 2 0 0 0 0 12 19 1 0 0 0 0 12 21 1 0 0 0 0 12 34 1 0 0 0 0 13 16 1 0 0 0 0 13 22 2 0 0 0 0 14 20 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 16 23 2 0 0 0 0 17 24 2 0 0 0 0 17 25 1 0 0 0 0 18 38 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 22 26 1 0 0 0 0 22 43 1 0 0 0 0 23 27 1 0 0 0 0 23 47 1 0 0 0 0 24 28 1 0 0 0 0 24 48 1 0 0 0 0 25 29 2 0 0 0 0 25 49 1 0 0 0 0 26 27 2 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 28 30 2 0 0 0 0 28 52 1 0 0 0 0 29 30 1 0 0 0 0 29 53 1 0 0 0 0 M END > 70453179 > 1.6 > 1 86 49 20 91 6 80 55 70 34 14 82 92 5 74 43 38 28 26 68 71 61 78 31 72 73 17 27 65 51 53 19 56 37 93 8 54 79 21 81 77 2 29 30 16 83 63 42 88 40 36 3 47 76 75 66 22 67 89 48 39 15 45 57 60 10 87 90 44 52 11 24 58 9 41 46 13 25 62 12 64 18 33 23 35 84 95 50 32 96 69 7 97 94 85 4 59 > 43 1 -0.57 10 0.14 11 -0.18 12 0.36 14 0.24 15 0.57 16 -0.15 17 -0.14 18 -0.3 19 0.57 2 -0.57 20 0.57 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 0.08 37 0.37 38 0.15 39 0.27 4 -0.53 43 0.15 44 0.37 45 0.36 46 0.36 47 0.15 48 0.15 49 0.15 5 -0.73 50 0.15 51 0.15 52 0.15 53 0.15 54 0.45 6 0.03 7 -0.49 8 -0.99 9 0.33 > 10 > 13 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 1 6 cation 1 6 donor 1 7 donor 1 8 cation 1 8 donor 5 6 11 13 16 18 rings 6 13 16 22 23 26 27 rings 6 17 24 25 28 29 30 rings > 30 > 2 > 0 > 0 > 0 > 0 > 1 > 12 > 043307BB00000001 > 59.8031 > 66.068 > 10066227 112 18342174441135998205 10554248 39 17560802069981554895 10673678 19 18272934946892123516 10835480 77 18411133628154244823 11007060 377 18334863840126872027 11135609 127 18343575257446436236 11991303 11 17203040880839699559 125118 31 18410013229953010168 13073987 5 18333733520403171575 13782708 43 8862946069587481227 14556957 393 16845302613664183825 14933364 13 18410293597255289943 15183329 4 18260833700136185309 20058555 10 18411982468474898029 20281389 69 18408323263886240661 20511986 3 18131061658540996806 21130935 74 18333733498860244499 21424621 283 18186522090255683363 24771293 8 18187080710940177116 255183 451 17985557646379374166 328310 630 17917720097625554025 34797466 226 17988934391767023950 4073 2 18114186379584152091 4093350 32 18131634470023893934 4098825 35 18412261744744182395 4169191 19 18336541719791296708 44317340 157 18412262809532224126 444735 82 18409451418493210484 44555599 121 18272095941789181249 504579 68 17989216932190892942 5109719 28 18194412301444670368 5265222 85 18272368724348696391 552612 73 18410566297266226997 6328613 192 18342738507723030817 68570916 9 18411975888521645287 9831232 110 18058176037948588622 > 573.98 24.66 3.66 1.13 16.97 2.02 -0.06 12.32 -1.95 -3.88 -0.03 -1.01 -0.01 1.2 > 1227.807 > 317.4 > 2 5 10 $$$$