53481509 -OEChem-09042100383D 58 57 0 1 0 0 0 0 0999 V2000 -0.0807 -3.9567 -0.2534 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9111 -1.8798 0.1516 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1369 2.6282 2.0765 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3595 2.6846 0.1400 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3214 -2.6857 -1.1567 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8672 -0.4931 -1.4248 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5056 -3.1004 1.1515 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9004 -2.4624 1.1489 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4070 -2.1621 0.6445 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4210 -2.0210 -0.2232 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3939 0.5772 1.0288 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6362 0.3606 0.1498 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0341 -2.8349 0.6168 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0817 2.0561 1.3093 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.8085 -1.4509 -0.1692 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1475 0.7147 -1.2553 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9186 -1.1219 -0.0994 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1324 -0.2332 -0.6285 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4812 1.6119 -0.2036 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8223 2.8396 0.0469 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1998 2.2005 -0.7283 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1421 -1.3554 -0.9520 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6332 3.0080 -0.5529 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0097 2.0346 -0.1319 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4057 2.4366 -0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7828 2.6048 -0.6423 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5379 -4.0080 0.5372 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2659 -3.4174 2.1737 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8914 -1.5970 1.8245 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6039 -3.1840 1.5842 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6384 -1.8293 -0.3737 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3646 -1.2580 1.2639 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7056 -1.3235 -0.6586 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4432 -2.8932 -0.8883 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5294 0.1117 0.5452 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5514 0.0586 1.9829 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5106 0.8209 0.6262 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5074 0.8611 -0.8172 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2461 -3.1623 1.6246 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2082 2.1045 1.9672 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5895 -2.0706 0.2637 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7037 1.3287 -1.9767 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4080 0.1719 -1.8541 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0602 -1.5753 -0.6079 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0719 -1.6313 0.8586 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1615 0.1042 -0.5380 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2861 1.0502 0.7176 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6907 3.2966 -0.4243 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2706 2.7948 -1.6372 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5831 3.5943 -1.4663 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6321 -4.5590 0.0191 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7830 -2.1651 0.4735 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2434 2.0921 2.8808 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9447 1.4428 0.7778 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4450 1.8321 0.8576 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5505 3.1922 -0.6674 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8536 3.1978 -1.5515 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1037 -2.8668 -1.7202 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 51 1 0 0 0 0 2 13 1 0 0 0 0 2 52 1 0 0 0 0 3 14 1 0 0 0 0 3 53 1 0 0 0 0 4 19 1 0 0 0 0 4 56 1 0 0 0 0 5 22 1 0 0 0 0 5 58 1 0 0 0 0 6 22 2 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 13 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 15 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 14 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 17 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 14 20 1 0 0 0 0 14 40 1 0 0 0 0 15 18 2 0 0 0 0 15 41 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 22 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 21 1 0 0 0 0 19 47 1 0 0 0 0 20 23 2 0 0 0 0 20 48 1 0 0 0 0 21 24 2 0 0 0 0 21 49 1 0 0 0 0 23 25 1 0 0 0 0 23 50 1 0 0 0 0 24 26 1 0 0 0 0 24 54 1 0 0 0 0 25 26 2 0 0 0 0 25 55 1 0 0 0 0 26 57 1 0 0 0 0 M END > 53481509 > 1.2 > 1 85 121 102 69 112 93 40 126 61 77 145 45 73 33 143 21 119 114 105 115 129 125 16 144 39 111 122 60 25 130 133 10 137 23 104 110 47 109 54 63 117 89 141 96 15 83 134 53 26 49 118 68 91 80 106 97 124 59 94 138 71 123 88 36 32 99 57 19 92 58 95 30 139 42 43 113 140 72 107 108 74 28 87 67 75 31 48 84 24 127 34 7 103 98 17 128 70 56 12 64 14 100 65 86 52 132 131 44 76 8 11 120 66 29 20 2 101 6 35 62 78 116 18 22 146 136 38 37 3 90 46 79 50 135 142 82 4 51 41 27 81 55 13 9 5 > 34 1 -0.68 10 0.14 13 0.56 14 0.42 15 -0.29 16 0.14 17 0.06 18 -0.29 19 0.42 2 -0.68 20 -0.29 21 -0.29 22 0.66 23 -0.15 24 -0.15 25 -0.15 26 -0.15 3 -0.68 4 -0.68 41 0.15 46 0.15 48 0.15 49 0.15 5 -0.65 50 0.15 51 0.4 52 0.4 53 0.4 54 0.15 55 0.15 56 0.4 57 0.15 58 0.5 6 -0.57 > 15 > 12 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 3 5 6 22 anion 5 7 8 9 10 15 hydrophobe > 26 > 2 > 0 > 4 > 0 > 0 > 1 > 1 > 0330102500000001 > 21.0089 > 61.043 > 10763959 59 18410577322705680202 10864689 126 18194111928579916381 11513181 2 18198062692991733326 13402501 40 18411700972043865438 13561361 72 18261945340588139753 14117953 113 18041547097657780189 15001296 14 17970335122012737289 15629462 23 17344357648640195384 17627616 140 17970622983289513947 21279426 13 18335413599850000861 25122255 55 18412828010054030301 338550 245 18189049948928950893 437795 70 18408047303558231170 508706 21 18333730234631331819 6437827 68 18335984271896404229 > 499.85 16.5 5.26 1.25 8.2 1.16 -0.23 4.56 4.92 -0.53 -0.46 1.22 -0.04 3.37 > 956.769 > 302.1 > 2 5 10 $$$$