60207691 -OEChem-04162401453D 51 52 0 0 0 0 0 0 0999 V2000 2.3121 -2.4653 -1.4571 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0416 2.1029 2.1741 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1475 1.0361 -1.6705 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0591 2.4981 0.1271 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3784 -1.7901 0.5885 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4972 -1.2702 2.6720 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4543 0.9176 -0.6941 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4757 2.4070 -0.3369 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6967 0.0483 0.5442 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3688 2.7909 0.6395 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7210 -1.4430 0.2111 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4021 -1.9744 -0.3367 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0142 2.1729 0.9491 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2965 1.8710 0.2626 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0165 -2.1496 0.4511 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9006 -1.8950 1.4706 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3103 1.3154 -1.0167 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4975 2.1519 0.9139 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4035 -2.7677 -0.7266 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5251 1.0408 -1.6448 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2379 -2.2584 1.3123 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7124 1.8773 0.2859 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7409 -3.1311 -0.8850 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7262 1.3217 -0.9935 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6582 -2.8765 0.1346 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2582 0.4695 -2.9745 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5069 0.6537 -1.1735 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2429 0.7242 -1.4315 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4485 2.6760 0.0910 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3627 2.9862 -1.2618 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9391 0.2411 1.3081 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6628 0.3183 0.9884 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4016 3.8742 0.8043 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5068 2.3268 1.6206 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9680 -2.0176 1.1120 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5059 -1.6512 -0.5255 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9062 2.6216 -0.8693 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6311 -1.3799 1.4809 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5081 2.5888 1.9090 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2380 -3.0017 -1.5632 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6149 0.6101 -2.6359 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9637 -2.0645 2.0980 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6476 2.0964 0.7927 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0697 -3.6114 -1.8021 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6728 1.1078 -1.4813 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6997 -3.1581 0.0107 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1860 -1.0878 3.3905 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4500 -0.9529 2.8125 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7608 0.3041 -3.3398 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7383 1.1611 -3.6750 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7484 -0.5094 -2.9525 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 13 2 0 0 0 0 3 17 1 0 0 0 0 3 26 1 0 0 0 0 4 10 1 0 0 0 0 4 13 1 0 0 0 0 4 37 1 0 0 0 0 5 12 1 0 0 0 0 5 15 1 0 0 0 0 5 38 1 0 0 0 0 6 16 1 0 0 0 0 6 47 1 0 0 0 0 6 48 1 0 0 0 0 7 8 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 11 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 12 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 13 14 1 0 0 0 0 14 17 1 0 0 0 0 14 18 2 0 0 0 0 15 16 1 0 0 0 0 15 19 2 0 0 0 0 16 21 2 0 0 0 0 17 20 2 0 0 0 0 18 22 1 0 0 0 0 18 39 1 0 0 0 0 19 23 1 0 0 0 0 19 40 1 0 0 0 0 20 24 1 0 0 0 0 20 41 1 0 0 0 0 21 25 1 0 0 0 0 21 42 1 0 0 0 0 22 24 2 0 0 0 0 22 43 1 0 0 0 0 23 25 2 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 25 46 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 M END > 60207691 > 1.2 > 2 59 54 61 78 25 11 114 113 8 81 1 60 69 125 71 36 110 92 7 46 99 37 10 103 135 97 105 15 39 133 152 12 127 27 130 53 119 50 33 40 85 101 62 144 22 122 90 52 32 73 76 151 23 49 18 28 143 20 108 31 124 136 57 38 67 86 139 72 24 56 34 35 112 146 100 132 21 26 84 148 149 66 116 70 68 19 141 29 65 45 109 126 13 104 41 6 80 14 111 137 30 93 138 94 123 44 106 142 98 95 64 77 120 4 9 147 140 96 16 128 79 47 63 87 17 88 83 82 117 43 121 131 48 3 91 129 145 118 150 89 55 102 58 115 42 107 74 51 5 75 134 > 35 1 -0.57 10 0.3 11 0.06 12 0.57 13 0.54 14 0.09 15 0.12 16 0.1 17 0.08 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.28 3 -0.36 37 0.37 38 0.37 39 0.15 4 -0.73 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.4 48 0.4 5 -0.55 6 -0.9 > 11 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 1 6 cation 1 6 donor 4 7 8 9 11 hydrophobe 6 14 17 18 20 22 24 rings 6 15 16 19 21 23 25 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 6 > 0396B24B00000002 > 79.9077 > 50.748 > 10119406 146 17112714596745083934 104564 63 18118973726399258652 1100329 8 18338511933011504922 11370993 70 18261668164879227069 12156800 1 17683850761477127207 12422481 6 18117588252060344411 12633257 1 18260538984112794144 13140716 1 18410002261308098016 14068700 675 14886789173108310308 14251745 187 18118109505738084161 14787075 74 18341038632739545719 17357779 13 17903630035908138006 17492 54 18189609445786324591 19930381 70 17980202976488559843 20600515 1 15538310903853361623 20764821 26 18268422606647843424 20905425 154 18194120952243051054 23419403 2 17972350389197457065 238 59 17610864977698798085 3027735 51 18122624117645868394 35225 105 18195554612273630604 469060 322 17240774973038062699 6287921 2 17553481379824678027 70251023 43 16827824502393981351 > 502.52 5.88 4.58 2.02 2.88 1.38 0.32 -1.54 0.45 -0.92 -0.49 -0.68 -0.08 0.63 > 1046.854 > 283.2 > 2 5 10 $$$$