44633868 -OEChem-05112407143D 56 55 0 1 0 0 0 0 0999 V2000 4.7296 -1.2488 -1.9958 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9434 -0.7740 0.4585 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7845 1.3923 -0.6583 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0486 -0.7583 0.0385 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6989 -1.9697 0.1914 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1916 -1.9311 -0.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5420 -1.5382 -1.0162 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5963 -2.3752 1.1622 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0585 -1.5929 -0.7831 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1129 -2.3870 0.9472 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7348 -1.0633 0.4917 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5221 -0.6640 0.3552 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2564 -1.1218 0.3483 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1661 0.7830 0.1473 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8209 0.2207 -0.1156 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0882 2.9454 0.8200 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5773 3.2045 0.8285 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4385 1.4990 1.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8220 2.4284 -0.2560 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6776 2.7347 -0.2826 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3252 0.1913 -0.2215 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4209 2.0251 -1.4040 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9112 -1.3187 1.0462 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9908 -2.9858 0.4839 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0856 -0.9107 -0.3533 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0519 -2.5823 -0.9206 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2442 -0.5345 -1.3441 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2993 -2.1910 -1.8655 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2768 -3.3809 1.4611 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3630 -1.7063 1.9999 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3630 -2.6194 -0.5447 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5875 -2.6975 1.8865 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3557 -3.1621 0.2092 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4595 -0.2711 1.1981 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3182 -0.7924 -0.4826 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1175 -1.0294 1.3057 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5317 -1.9072 -0.3665 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7041 -1.4002 1.3104 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5352 1.2600 -0.7574 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4140 0.4701 -1.1017 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5440 1.0066 0.5958 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5500 3.5254 1.6279 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5119 3.3234 -0.1186 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4067 4.2794 0.6924 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1664 2.9422 1.8117 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0794 1.0287 1.9293 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4425 -1.8779 -2.6794 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2544 2.6676 -1.2355 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9522 1.3514 -0.1043 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2296 -0.2198 1.2049 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8316 3.8154 -0.3848 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1198 2.4391 0.6764 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2422 0.9487 -1.3772 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4969 2.2043 -1.3223 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0883 2.3952 -2.3792 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7622 1.4027 -0.7380 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 47 1 0 0 0 0 2 12 1 0 0 0 0 2 50 1 0 0 0 0 3 21 1 0 0 0 0 3 56 1 0 0 0 0 4 21 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 8 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 9 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 10 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 12 1 0 0 0 0 9 31 1 0 0 0 0 10 11 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 34 1 0 0 0 0 11 35 1 0 0 0 0 12 14 1 0 0 0 0 12 36 1 0 0 0 0 13 15 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 18 2 0 0 0 0 14 39 1 0 0 0 0 15 21 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 19 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 46 1 0 0 0 0 19 20 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 20 22 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 M END > 44633868 > 1.4 > 1 33 78 86 11 79 21 3 29 125 51 58 62 103 87 64 111 112 42 66 27 54 48 123 118 17 98 71 115 104 129 22 20 99 5 93 92 138 24 4 30 128 37 108 81 47 100 133 69 6 106 13 137 59 135 132 68 124 39 10 46 90 7 67 139 50 45 28 70 114 113 9 56 96 44 134 77 40 32 91 55 107 76 23 84 95 63 120 119 89 105 36 72 126 88 97 102 116 65 101 130 53 14 131 60 26 25 80 16 15 49 18 110 41 12 117 8 136 82 2 75 43 61 85 35 74 52 34 122 73 94 127 19 109 121 31 57 38 140 83 > 16 1 -0.68 12 0.42 14 -0.29 15 0.06 16 0.14 18 -0.29 2 -0.68 21 0.66 3 -0.65 39 0.15 4 -0.57 46 0.15 47 0.4 50 0.4 56 0.5 9 0.28 > 15 > 9 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 22 hydrophobe 1 3 acceptor 1 4 acceptor 3 3 4 21 anion 5 16 17 18 19 20 hydrophobe > 22 > 0 > 2 > 1 > 0 > 0 > 1 > 1 > 02A90F0C00000001 > 9.5226 > 45.737 > 10316853 100 18334015008132402139 108634 29 18339645513095411014 10864689 126 18265050220213252775 11646440 116 18336278881373502395 12645989 146 18200037231334666982 13075007 39 17824564077951712051 13402501 40 18408601465607449728 13533116 47 18131070476177570369 14251764 38 18048595112529498015 144659 178 18335146379781289861 14725015 67 18337097974291240456 15003188 100 18342739649994713099 17093844 170 18337106873252864200 17859628 37 18122908887479640966 20429552 37 18411698816139224261 20554085 129 16733254704488792563 20621476 13 18196373834573033384 21279426 13 18410289190898854597 21475661 188 18264767830034104386 221357 26 18341618062387899782 3014063 31 18410575067494032192 59755656 215 18334570214423598469 > 429.27 14.7 3.92 1.19 20.85 2.24 0.29 -1.18 1.61 -2.04 -0.55 -0.87 -0.1 2.45 > 799.8 > 267.7 > 2 5 10 $$$$