42607307 -OEChem-04232407223D 55 55 0 1 0 0 0 0 0999 V2000 1.2072 2.5787 2.2553 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0678 0.8812 -0.4692 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7838 -0.5533 -0.0661 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3694 1.3692 1.5036 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3986 2.7161 0.8414 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6222 0.6319 1.7864 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2048 3.2364 0.0989 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1364 -0.1651 0.5688 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4063 -0.9592 0.8768 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4132 3.3833 -1.3813 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9104 -1.7063 -0.3579 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1787 2.4057 -2.2695 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1759 -2.4556 -0.0761 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3216 1.0408 -1.8959 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6315 -0.0343 -2.3298 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4024 -1.3456 -2.1627 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8350 -1.9029 -1.5214 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6992 -2.2914 0.8084 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6959 -0.9082 1.4712 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5016 -2.7307 -0.3152 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3318 -2.9046 0.7240 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0766 -0.2706 1.6193 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7437 -0.0154 0.2911 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5074 0.7278 1.3838 H 1 0 0 0 0 0 0 0 0 0 0 0 2.3389 3.1421 0.5172 H 1 0 0 0 0 0 0 0 0 0 0 0 2.4430 -0.0590 2.6188 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4104 1.3204 2.1165 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0126 4.2408 0.4866 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6981 2.6595 0.3290 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3228 0.5275 -0.2612 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3502 -0.8528 0.2358 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2059 -1.6727 1.6853 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1848 -0.2749 1.2355 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7756 4.3422 -1.7424 H 1 0 0 0 0 0 0 0 0 0 0 0 4.1404 -2.4059 -0.7041 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0850 -0.9947 -1.1737 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3480 2.6109 -3.3240 H 1 0 0 0 0 0 0 0 0 0 0 0 6.9770 -1.7788 0.2386 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0297 -3.1988 0.7146 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5170 -2.9834 -0.9726 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5113 0.9342 -0.8267 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2802 0.9036 -2.4120 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5647 0.2571 -2.8068 H 1 0 0 0 0 0 0 0 0 0 0 0 1.1487 -2.0516 -2.5197 H 1 0 0 0 0 0 0 0 0 0 0 0 -1.5607 -1.1209 -1.2898 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3112 -2.5597 -2.2605 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3350 -2.9685 1.3931 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1664 -2.2436 -0.1819 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0446 -0.2311 0.9051 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2514 -0.9939 2.4713 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4551 -3.2482 -0.2927 H 1 0 0 0 0 0 0 0 0 0 0 0 -1.0078 -3.5215 1.5578 H 1 0 0 0 0 0 0 0 0 0 0 0 -4.0058 0.6831 2.1541 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7292 -0.9215 2.2126 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5095 1.0380 -1.3310 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 23 1 0 0 0 0 2 55 1 0 0 0 0 3 23 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 24 1 0 0 0 0 5 7 1 0 0 0 0 5 25 1 0 0 0 0 6 8 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 10 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 9 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 11 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 12 2 0 0 0 0 10 34 1 0 0 0 0 11 13 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 14 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 15 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 16 2 0 0 0 0 15 43 1 0 0 0 0 16 17 1 0 0 0 0 16 44 1 0 0 0 0 17 20 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 19 1 0 0 0 0 18 21 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 22 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 20 21 2 0 0 0 0 20 51 1 0 0 0 0 21 52 1 0 0 0 0 22 23 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 M ISO 8 24 2 25 2 34 2 37 2 43 2 44 2 51 2 52 2 M END > 42607307 > 1.6 > 1 25 50 45 74 49 64 78 36 17 108 98 118 21 57 109 2 52 9 122 60 115 41 77 18 90 110 6 42 69 86 93 14 82 40 62 33 114 5 70 87 102 28 16 101 32 100 83 51 7 85 72 91 76 79 19 89 10 3 71 38 44 58 56 111 92 73 123 48 12 4 81 97 104 23 27 37 8 13 116 99 66 34 106 30 26 31 113 46 84 107 75 47 119 39 80 103 61 105 11 54 121 59 15 53 95 35 96 20 94 65 117 22 24 88 68 63 43 55 112 120 29 67 > 27 1 -0.3 10 -0.29 12 -0.29 14 0.28 15 -0.29 16 -0.29 17 0.28 18 0.14 2 -0.65 20 -0.29 21 -0.29 22 0.06 23 0.66 24 0.1 25 0.1 3 -0.57 34 0.15 37 0.15 4 -0.05 43 0.15 44 0.15 5 -0.05 51 0.15 52 0.15 55 0.5 6 0.09 7 0.23 > 14.6 > 7 1 1 acceptor 1 13 hydrophobe 1 2 acceptor 1 3 acceptor 3 2 3 23 anion 4 18 19 21 22 hydrophobe 4 6 8 9 11 hydrophobe > 23 > 0 > 2 > 3 > 0 > 8 > 1 > 1 > 028A22CB00000001 > 15.7675 > 35.58 > 10764073 3 17915190013695126174 12156800 1 17840060392896588732 12633257 1 18272943725457299259 13773456 73 18193849360919823715 14251764 30 18335135363141870842 15664445 248 10807943656538903363 17974551 9 17915448613396534898 18981168 100 16698110073014795397 20567600 347 11240008849210421076 20600515 1 18195271977618547060 238 59 15049789267939199641 3493558 16 16486957536144090879 35225 105 17244105316295768797 445580 2 18411410696452246831 5283178 26 18410006633104529741 6287921 2 17611751506288628794 > 455.72 9.46 4.28 2.43 1.35 2.05 -0.7 -7.85 3.13 1.49 -0.38 0.23 1.03 1.11 > 871.075 > 278.3 > 2 5 10 $$$$