70627979 -OEChem-04262415293D 65 65 0 1 0 0 0 0 0999 V2000 4.3578 0.6150 1.8495 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5810 -2.1246 -0.3515 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3042 -4.5301 -1.0125 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6119 1.5135 -2.9053 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3949 1.2453 -2.5053 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3933 0.6055 0.3839 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5315 -0.9021 0.1105 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8486 1.0373 0.5895 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8036 -1.0031 -0.7517 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6005 0.2893 -0.5109 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4772 0.9274 1.5590 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3413 -1.5041 -0.5617 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6320 -2.5210 -0.0477 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3271 2.3781 1.9229 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5816 -3.1710 -0.6670 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8516 -3.1216 0.2212 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3094 -1.6942 0.5934 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4485 3.2557 1.4149 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0270 -3.8848 -0.4100 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4095 -1.6635 1.6593 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5610 2.9060 0.3606 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8007 -0.2443 2.0847 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4094 3.7196 -0.9321 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3979 0.5863 0.9479 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4495 3.3821 -2.0045 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8355 1.9590 1.4355 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3983 1.9441 -2.4728 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0071 1.1042 -0.5173 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7105 -1.4253 1.0613 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9770 2.1215 0.5105 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5801 -1.1158 -1.8192 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6472 0.0989 -0.2525 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5719 0.8905 -1.4277 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4873 0.4910 1.3823 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8325 0.4065 2.4587 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0382 -1.0828 -1.5169 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2870 0.8972 1.8989 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3808 -2.1380 -0.9045 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9448 -2.9402 0.9070 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0231 2.7479 2.6737 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8169 -2.6617 -1.6107 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6091 -3.6539 1.1525 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6444 -1.1865 -0.3183 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4559 -1.1225 0.9749 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4594 4.2797 1.7786 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3918 -3.3723 -1.3066 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7336 -4.8987 -0.7010 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8625 -3.9992 0.2861 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3119 -2.1673 1.2986 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0687 -2.2113 2.5461 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5563 3.0997 0.7807 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5452 1.8406 0.1185 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4878 -4.5354 -1.5770 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9210 0.2687 2.4927 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5302 -0.3173 2.9008 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4827 4.7894 -0.6997 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5955 3.5548 -1.3419 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2591 0.0643 0.5156 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6636 0.7266 0.1478 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3036 4.0227 -2.8808 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4486 3.5821 -1.5994 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9892 2.5166 1.8492 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6035 1.8737 2.2109 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2524 2.5401 0.6069 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5782 0.5861 -3.2235 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 37 1 0 0 0 0 2 9 1 0 0 0 0 2 38 1 0 0 0 0 3 15 1 0 0 0 0 3 53 1 0 0 0 0 4 27 1 0 0 0 0 4 65 1 0 0 0 0 5 27 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 6 28 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 7 29 1 0 0 0 0 8 10 1 0 0 0 0 8 30 1 0 0 0 0 9 10 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 14 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 13 2 0 0 0 0 12 36 1 0 0 0 0 13 15 1 0 0 0 0 13 39 1 0 0 0 0 14 18 2 0 0 0 0 14 40 1 0 0 0 0 15 16 1 0 0 0 0 15 41 1 0 0 0 0 16 17 1 0 0 0 0 16 19 1 0 0 0 0 16 42 1 0 0 0 0 17 20 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 21 1 0 0 0 0 18 45 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 22 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 23 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 24 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 23 25 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 24 26 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 25 27 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 26 62 1 0 0 0 0 26 63 1 0 0 0 0 26 64 1 0 0 0 0 M END > 70627979 > 1.4 > 1 14 128 89 54 110 39 49 114 86 37 120 61 77 96 48 27 92 119 94 38 16 123 99 33 8 70 105 76 129 58 56 106 17 12 24 115 104 66 55 62 25 100 2 88 121 34 43 122 79 84 47 80 5 130 26 97 28 117 107 74 131 7 21 111 103 81 65 109 90 18 42 22 63 69 53 4 83 118 112 31 125 126 68 13 36 50 73 11 44 85 35 41 124 102 46 23 98 113 91 127 3 51 93 60 57 75 6 40 108 52 72 101 95 32 10 20 59 45 87 19 29 15 67 71 9 78 116 64 82 30 > 25 1 -0.68 11 0.14 12 -0.29 13 -0.29 14 -0.29 15 0.42 18 -0.29 2 -0.68 21 0.14 25 0.06 27 0.66 3 -0.68 36 0.15 37 0.4 38 0.4 39 0.15 4 -0.65 40 0.15 45 0.15 5 -0.57 53 0.4 65 0.5 7 0.14 8 0.28 9 0.28 > 14 > 14 1 1 acceptor 1 1 donor 1 19 hydrophobe 1 2 acceptor 1 2 donor 1 26 hydrophobe 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 3 4 5 27 anion 4 18 21 23 25 hydrophobe 5 16 17 20 22 24 hydrophobe 5 6 7 8 9 10 rings > 27 > 4 > 2 > 2 > 0 > 0 > 1 > 1 > 0435B28B00000001 > 37.5073 > 71.107 > 12156800 1 17480073735757947964 13402501 40 18338805503106770945 20587220 17 17700408080038370529 20764821 26 18267004090576815791 238 59 17760060953319523309 25223398 141 18043541512538750716 25265897 201 17129336167133970255 35225 105 17027359740369334333 3524813 1 18336271120030118083 4409770 3 18337662023882961090 5283178 26 18410296913054516421 6287921 2 17330275481579396510 > 526.3 8.2 5.76 2.38 1.58 1.66 1.13 1.45 -3.52 -3.51 1.96 -1.46 -2.26 1.25 > 1024.133 > 317.8 > 2 5 10 $$$$