46500279 -OEChem-04242422073D 59 61 0 0 0 0 0 0 0999 V2000 5.7938 1.4968 0.3050 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2979 -1.8005 1.0444 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7400 0.7038 -1.0864 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1706 -1.5255 -0.4523 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2970 1.4399 0.4110 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3200 2.3527 0.2872 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1635 1.7139 0.4267 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5776 0.8266 0.4502 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9222 -0.1689 0.8005 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5955 2.8607 0.0812 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5864 4.1660 -0.0813 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9293 -1.0526 0.9975 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6211 -1.0132 0.8118 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0878 -1.8716 -1.3679 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0233 -2.6826 -0.1978 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7951 0.1946 0.6332 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5966 -1.8906 -2.8071 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4127 -2.2299 0.2438 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4370 0.3912 0.6392 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4811 -2.2280 -3.7844 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3284 -3.4181 0.4952 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6567 1.7794 0.3160 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6207 -0.6328 0.8410 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2721 3.0092 0.0931 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1086 -0.5202 0.9728 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3590 -1.3100 1.1681 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5151 -0.9423 0.5875 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2649 -2.5232 2.0454 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7253 0.2134 -0.2892 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8790 0.9470 -0.4399 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5838 1.9527 -1.3911 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2706 1.7621 -1.7535 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3895 -0.8319 1.5712 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0203 -1.8027 1.2794 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6306 -2.8341 -1.1018 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2776 -1.1384 -1.3670 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5796 -3.3580 0.5460 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1613 -3.2883 -1.1004 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0110 -0.9089 -3.0686 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3988 -2.6221 -2.9466 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8648 -1.5918 -0.5249 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3680 -1.6520 1.1720 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8641 -2.2322 -4.8098 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6724 -1.4923 -3.7286 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0618 -3.2172 -3.5744 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3183 -3.0738 0.8108 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4520 -4.0180 -0.4122 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9264 -4.0638 1.2825 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1545 0.8066 0.6408 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0594 5.0498 -0.2423 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5725 4.2182 -0.0619 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2433 0.5606 0.7932 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4094 -1.5254 0.7988 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6008 -3.2697 1.5976 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2399 -2.9971 2.2010 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8695 -2.2514 3.0298 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8193 0.7846 0.0683 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2451 2.7206 -1.7654 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6025 2.2664 -2.4362 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 10 1 0 0 0 0 2 23 2 0 0 0 0 3 29 1 0 0 0 0 3 32 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 6 1 0 0 0 0 5 16 1 0 0 0 0 5 22 1 0 0 0 0 6 7 2 0 0 0 0 7 19 1 0 0 0 0 8 22 2 0 0 0 0 9 12 1 0 0 0 0 9 23 1 0 0 0 0 9 49 1 0 0 0 0 10 24 2 0 0 0 0 11 24 1 0 0 0 0 11 50 1 0 0 0 0 11 51 1 0 0 0 0 12 25 2 0 0 0 0 13 16 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 17 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 18 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 19 2 0 0 0 0 17 20 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 21 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 23 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 22 24 1 0 0 0 0 25 26 1 0 0 0 0 25 52 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 27 53 1 0 0 0 0 28 54 1 0 0 0 0 28 55 1 0 0 0 0 28 56 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 30 57 1 0 0 0 0 31 32 2 0 0 0 0 31 58 1 0 0 0 0 32 59 1 0 0 0 0 M END > 46500279 > 1.2 > 1 19 6 21 20 12 28 38 18 13 35 33 34 9 22 37 32 40 2 26 36 7 4 25 5 11 41 3 8 30 23 17 27 10 29 24 39 15 14 16 31 > 36 1 0.24 10 -0.41 11 -0.88 12 -0.51 13 0.45 14 0.27 15 0.27 16 -0.33 19 0.14 2 -0.57 22 0.21 23 0.72 24 0.37 25 0.38 26 -0.12 27 -0.11 28 0.14 29 0.09 3 -0.28 30 -0.15 31 -0.15 32 -0.01 4 -0.81 49 0.37 5 0.65 50 0.4 51 0.4 52 0.06 53 0.15 57 0.15 58 0.15 59 0.15 6 -0.42 7 -0.23 8 -0.41 9 -0.37 > 12 > 14 1 11 donor 1 12 acceptor 1 2 acceptor 1 20 hydrophobe 1 21 hydrophobe 1 28 hydrophobe 1 3 acceptor 1 4 cation 1 9 donor 3 10 11 24 cation 3 5 8 22 cation 5 1 8 10 22 24 rings 5 3 29 30 31 32 rings 5 5 6 7 16 19 rings > 32 > 0 > 0 > 2 > 0 > 0 > 1 > 10 > 02C589B700000001 > 52.5143 > 71.115 > 10411042 1 18265900151829989522 10835480 77 18408038533393222993 11135926 11 17560252421789664631 12741549 16 17531241718287921278 12857493 111 18338513032887889616 15183329 4 17561361786573584053 21223535 225 18125441905010420745 21279426 13 18260546697953231283 21859007 373 17895467051599545575 23559900 14 18408601462008704947 25223398 141 17096924664438279717 4073 2 17676488401811367755 46194498 28 18272367517024452325 57035037 87 17385734591124781230 6698420 124 18335990754167891889 > 596.11 20.61 4.07 2.05 34.29 1.94 2.42 2.53 1.72 -7.52 0.23 0.78 -1.86 4.08 > 1245.218 > 337.7 > 2 5 10 $$$$