54637520 -OEChem-04262401393D 75 78 0 1 0 0 0 0 0999 V2000 -8.5065 -3.0825 1.5662 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.4489 -1.0283 -1.5334 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.4448 4.4124 0.2143 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1332 -0.0642 0.6181 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1183 -2.6988 0.3323 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6230 -2.1805 -1.8378 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9070 -0.1479 -2.5903 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4563 2.3520 -1.6893 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6978 -0.1000 -0.3128 N 0 0 1 0 0 0 0 0 0 0 0 0 0.9112 2.8776 0.5222 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6132 -0.5032 -0.3158 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9295 -1.3089 -0.4899 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7071 -0.3120 0.3947 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9873 -2.3621 -0.0998 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9547 -1.1864 0.1497 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8984 2.2128 -0.7163 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0741 1.3432 -0.2193 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5367 3.3166 0.3111 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1622 -0.8405 0.8810 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4634 -1.5997 -0.1097 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1082 3.8669 0.1516 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2066 2.7784 -2.1086 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6908 -1.2313 0.6398 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3377 -0.1227 2.2148 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8724 -1.6065 -0.6609 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2414 -0.4113 -0.0829 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1951 0.8623 -0.0972 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5075 2.1092 -0.4838 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4749 -0.2407 0.3993 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5670 0.7755 -0.3541 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1660 2.6950 1.9510 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5447 -1.5065 0.4256 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5201 5.1278 1.4370 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1689 -1.4246 0.6645 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9787 -2.9535 -0.3145 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8898 -0.7159 -0.3182 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1025 -3.4100 0.3742 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0136 -1.1723 0.3705 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1200 -2.5193 0.7166 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0057 -1.0502 -1.5575 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3833 -0.2861 1.4418 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7702 0.7115 0.0161 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2849 -3.0536 -0.8925 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7567 -2.9362 0.8052 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6320 -1.2986 0.9998 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5329 -0.8940 -0.7343 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0325 1.5606 -0.8393 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3756 1.6032 0.7971 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9670 1.5526 -0.8157 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6172 2.8749 1.3112 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7166 -1.7805 0.9781 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0503 4.1895 -0.8833 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0728 4.7585 0.7585 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1180 3.3854 -2.1070 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3424 1.9703 -2.8335 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3859 3.4023 -2.4746 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5798 -1.7731 -0.3056 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3859 -1.8859 1.4646 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3944 0.0842 2.4143 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9718 -0.7503 3.0353 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 0.8185 2.2585 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0483 0.3393 -0.6858 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1021 1.6303 -0.7615 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2665 3.6763 2.4239 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0871 2.1354 2.1272 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3268 2.1586 2.3998 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9973 -2.4591 0.6631 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2801 5.9063 1.3216 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5793 5.6218 1.6888 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8356 4.4729 2.2557 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6729 -2.3027 1.0657 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2007 -3.6680 -0.5664 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8376 0.3336 -0.5880 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1717 -4.4622 0.6381 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8001 -0.4676 0.6283 H 0 0 0 0 0 0 0 0 0 0 0 0 1 39 1 0 0 0 0 2 6 2 0 0 0 0 2 7 2 0 0 0 0 2 9 1 0 0 0 0 2 25 1 0 0 0 0 3 18 1 0 0 0 0 3 33 1 0 0 0 0 4 23 1 0 0 0 0 4 29 1 0 0 0 0 5 20 2 0 0 0 0 8 28 2 0 0 0 0 9 17 1 0 0 0 0 9 19 1 0 0 0 0 10 21 1 0 0 0 0 10 28 1 0 0 0 0 10 31 1 0 0 0 0 11 20 1 0 0 0 0 11 26 1 0 0 0 0 11 62 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 20 1 0 0 0 0 12 40 1 0 0 0 0 13 15 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 15 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 22 1 0 0 0 0 16 47 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 21 1 0 0 0 0 18 50 1 0 0 0 0 19 23 1 0 0 0 0 19 24 1 0 0 0 0 19 51 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 23 57 1 0 0 0 0 23 58 1 0 0 0 0 24 59 1 0 0 0 0 24 60 1 0 0 0 0 24 61 1 0 0 0 0 25 35 2 0 0 0 0 25 36 1 0 0 0 0 26 30 2 0 0 0 0 26 32 1 0 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 27 30 1 0 0 0 0 29 34 1 0 0 0 0 30 63 1 0 0 0 0 31 64 1 0 0 0 0 31 65 1 0 0 0 0 31 66 1 0 0 0 0 32 34 2 0 0 0 0 32 67 1 0 0 0 0 33 68 1 0 0 0 0 33 69 1 0 0 0 0 33 70 1 0 0 0 0 34 71 1 0 0 0 0 35 37 1 0 0 0 0 35 72 1 0 0 0 0 36 38 2 0 0 0 0 36 73 1 0 0 0 0 37 39 2 0 0 0 0 37 74 1 0 0 0 0 38 39 1 0 0 0 0 38 75 1 0 0 0 0 M END > 54637520 > 1 > 1 36 6 16 4 33 2 35 19 32 21 30 29 25 18 22 8 15 10 3 26 31 14 27 9 13 5 34 12 7 23 28 20 24 17 11 > 41 1 -0.18 10 -0.66 11 -0.55 12 0.05 17 0.36 18 0.28 19 0.36 2 1.45 20 0.58 21 0.3 23 0.28 25 -0.01 26 0.12 27 0.09 28 0.54 29 0.08 3 -0.56 30 -0.15 31 0.3 32 -0.15 33 0.28 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 0.18 4 -0.36 5 -0.57 6 -0.65 62 0.37 63 0.15 67 0.15 7 -0.65 71 0.15 72 0.15 73 0.15 74 0.15 75 0.15 8 -0.57 9 -0.85 > 8.6 > 10 1 11 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 4 12 13 14 15 rings 6 25 35 36 37 38 39 rings 6 26 27 29 30 32 34 rings > 39 > 3 > 0 > 0 > 0 > 0 > 1 > 3 > 0341B3D000000001 > 124.7929 > 50.768 > 10 15 11743844659756137366 10050765 1 18051975823623909306 10076449 9 18187087273217889594 10411042 1 18411139177468412105 11297750 10 18343012315862196688 11672396 167 18269554022148399335 117089 54 18262522606179839827 11756154 67 18409731781268355703 12082328 90 18340765945345686806 12166972 35 17749107819956893214 12758862 11 16733272360297492962 13560911 43 18261107483006128882 13631057 29 18335983082675681976 13690498 29 18412255117372241814 13811026 1 18410567422547041336 14068700 675 18407763650700870148 14279260 333 18335132047728246950 14955137 171 18267588086745609351 15082195 135 17750245854354947724 15131766 46 15695153127957270144 15183329 4 16660644026005796462 15890870 6 18121492455133540429 16067689 302 18341896338220571388 16992752 21 18411144628092913380 17686467 74 18342733036361931512 19246450 95 18059869329373728267 20775438 99 17546141452720819151 20775530 9 18337093644890255421 21236236 1 18336829663964265536 21267235 1 18409167727323774974 21927370 108 18411426111121806929 25269216 80 15719387357278180823 2747138 104 18412818106281023490 3388396 114 12540959794883267447 354706 132 16660639631990580455 3552219 110 18261401060868370429 4461854 278 17989208174753629638 5171179 24 18130492107703156360 54039377 194 18408605880971454614 57527293 21 17202475778965399716 57527295 17 17458615679973266283 5969126 39 18341327821641160276 70251023 43 18335703879335738129 9896288 288 18128540362430226649 > 758.16 23.62 5.31 1.56 39.66 6.46 -0.29 -32.33 2.4 -6.21 1.21 -2.13 0.54 0.83 > 1568.645 > 435.8 > 2 5 10 $$$$