72200983 -OEChem-04262406283D 54 54 0 1 0 0 0 0 0999 V2000 -0.6825 2.5821 -0.9122 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7718 -2.8647 1.5857 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7733 0.0054 0.8742 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0994 -4.1263 -0.3271 O 0 5 0 0 0 0 0 0 0 0 0 0 -5.1396 -4.2616 -1.3435 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9126 -0.0847 -0.0141 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3937 0.2977 0.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9882 1.1070 -0.2733 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3240 -0.9032 0.2422 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5205 0.6730 -0.3041 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7926 -0.4722 0.2334 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5962 1.8594 -0.5932 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7258 -1.6738 0.3798 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1313 1.4454 -0.6615 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1861 -1.2531 0.3377 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9563 2.5551 -0.4056 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6228 1.3388 -0.2564 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9188 1.3121 0.2586 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5862 3.7448 -0.0396 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9154 -1.2714 0.0086 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6137 0.0439 0.4140 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5486 2.5017 0.6246 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8822 3.7181 0.4757 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7779 -2.5180 0.2012 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2825 -3.7555 -0.5621 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6253 -0.5711 0.9265 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7719 -0.8270 -0.8097 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5440 1.0052 0.8818 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6672 0.8249 -0.8656 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2561 1.5757 -1.2279 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1329 1.8608 0.5099 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0896 -1.4072 1.1874 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1495 -1.6271 -0.5630 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2490 0.2209 0.6574 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3805 -0.0948 -1.0747 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9732 0.2371 1.0503 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0155 0.0514 -0.7043 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7195 2.6294 0.1787 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8787 2.3373 -1.5397 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5370 -2.3929 -0.4258 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5251 -2.1876 1.3271 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1196 0.9728 0.2973 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0113 0.7189 -1.4701 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4169 -0.5561 1.1496 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4271 -0.7661 -0.6126 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8357 -2.1274 0.4456 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1419 0.4204 -0.5729 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0719 4.6952 -0.1534 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0032 -1.3641 0.6103 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6520 -1.1931 -1.0527 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5576 2.5079 1.0282 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3722 4.6445 0.7607 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8180 -2.3222 -0.0856 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1403 -2.1121 2.0790 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 16 1 0 0 0 0 2 24 1 0 0 0 0 2 54 1 0 0 0 0 3 21 2 0 0 0 0 4 25 1 0 0 0 0 5 25 2 0 0 0 0 6 7 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 9 1 0 0 0 0 7 28 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 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 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 13 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 14 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 15 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 17 1 0 0 0 0 16 19 2 0 0 0 0 17 18 2 0 0 0 0 17 47 1 0 0 0 0 18 21 1 0 0 0 0 18 22 1 0 0 0 0 19 23 1 0 0 0 0 19 48 1 0 0 0 0 20 21 1 0 0 0 0 20 24 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 22 23 2 0 0 0 0 22 51 1 0 0 0 0 23 52 1 0 0 0 0 24 25 1 0 0 0 0 24 53 1 0 0 0 0 M CHG 1 4 -1 M END > 72200983 > 1.4 > 1 109 86 69 83 6 122 57 96 131 39 100 91 77 102 50 72 55 81 104 95 82 43 76 97 106 108 52 56 79 7 40 101 24 66 61 62 28 48 36 23 3 125 2 74 16 107 80 110 71 73 89 41 63 117 53 31 38 90 93 127 85 65 17 118 19 18 75 29 78 35 113 59 15 88 46 105 129 30 60 128 112 124 11 120 116 94 54 21 67 58 87 10 121 14 51 8 64 20 22 92 119 45 25 111 130 5 9 115 123 103 12 84 49 13 68 37 34 47 33 44 70 99 126 42 98 32 27 114 26 4 > 21 1 -0.36 14 0.28 16 0.08 17 -0.15 18 0.09 19 -0.15 2 -0.68 20 0.06 21 0.42 22 -0.15 23 -0.15 24 0.17 25 0.91 3 -0.57 4 -0.9 47 0.15 48 0.15 5 -0.9 51 0.15 52 0.15 54 0.4 > 14 > 9 1 1 acceptor 1 15 hydrophobe 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 3 4 5 25 anion 6 16 17 18 19 22 23 rings > 25 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 044DB31700000001 > 44.1024 > 45.73 > 100830 39 18411699868516728082 10100884 174 18334574694138415794 11103572 155 18267020562694988958 11135609 99 18408042931360710436 11963148 33 18188484667678998778 12174731 88 18267025132091630071 12643181 29 18409446960163987973 12838863 1 18200587138031436975 14178184 131 18271803549470132942 14344974 204 18342740754134157414 14844126 61 18409737270574138145 16989713 51 18260543412313884196 17324776 126 17839448226576443502 18608769 82 18411135802336046448 19611394 137 18201719561819262224 20580484 66 18334574630083236330 21362267 20 18337950096753456426 23523787 8 17756101711307547157 397830 11 18272642490106732208 484985 159 18336255804561596565 57676310 1 13867870691082478450 59521270 166 17969217846580028133 6691757 9 18270684165271420673 68570916 9 18335426785938416988 9953998 17 18271526411983032216 > 485.14 28.26 5.44 0.9 106.28 4.1 -0.04 19.94 -6.01 -15.13 0.83 -0.86 0.32 -1.62 > 960.105 > 288.8 > 2 5 10 $$$$