56935874 -OEChem-03292407563D 55 54 0 1 0 0 0 0 0999 V2000 -7.0882 1.6256 -1.1086 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5615 -0.3806 -0.9710 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6637 -0.5614 1.1063 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2885 1.1156 -0.0863 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0091 0.7181 0.6195 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4778 1.0820 0.8761 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1932 0.7201 -0.3501 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7689 1.5113 0.1763 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4953 0.3541 0.3656 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9932 1.5047 1.0968 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7132 0.3183 -0.5629 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3040 1.9985 0.4689 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0197 -0.0236 0.1614 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8230 1.1266 -0.6809 C 0 0 1 0 0 0 0 0 0 0 0 0 7.2085 -0.1178 -0.7969 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9930 -0.2986 -0.2326 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3785 -1.3382 -0.8165 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5399 -2.7621 -0.3683 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5222 -0.3837 -0.0955 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2152 -3.4314 0.0075 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5163 -2.7774 1.1912 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1826 2.1229 -0.5071 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4763 0.4329 -0.9239 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8979 -0.2803 1.0598 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2060 1.4149 1.4433 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5958 0.0712 1.2830 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2839 1.7503 1.7238 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2951 1.7112 -0.8083 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0070 0.0057 -1.1610 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9476 0.8432 -0.6739 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6396 2.5199 -0.2353 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3826 -0.6273 0.8429 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6804 1.0773 1.1696 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7759 2.1599 1.9508 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1281 0.5046 1.5238 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5358 -0.4198 -1.3549 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8198 1.2926 -1.0557 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1759 3.0267 0.1069 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0677 2.0645 1.2559 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9065 -0.9765 0.6933 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2213 0.7376 0.9254 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1460 1.1959 -1.5389 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0391 -0.9273 -1.5156 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3078 0.8261 -1.3452 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6551 -0.4774 0.6117 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7238 -1.1636 -1.6667 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6967 1.6037 -0.3501 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2324 -2.8286 0.4798 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9973 -3.3269 -1.1897 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5375 -3.4303 -0.8550 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4124 -4.4820 0.2524 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1748 -2.7396 2.0647 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6233 -3.3489 1.4635 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1985 -1.7595 0.9519 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4183 -0.5424 -0.5215 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 47 1 0 0 0 0 2 19 1 0 0 0 0 2 55 1 0 0 0 0 3 19 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 5 7 1 0 0 0 0 5 24 1 0 0 0 0 5 25 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 16 1 0 0 0 0 14 42 1 0 0 0 0 15 19 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 17 2 0 0 0 0 16 45 1 0 0 0 0 17 18 1 0 0 0 0 17 46 1 0 0 0 0 18 20 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 20 21 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 M END > 56935874 > 1.2 > 1 129 72 92 89 2 51 19 132 35 32 74 76 143 58 126 131 44 115 42 101 13 83 31 53 130 110 122 48 116 37 86 117 3 71 7 93 108 34 106 23 82 104 30 14 9 128 134 47 88 87 109 81 62 99 24 75 66 61 111 15 123 33 84 18 97 4 16 127 136 100 85 36 70 91 20 118 73 63 45 60 77 133 68 59 119 103 10 28 12 105 69 140 43 49 96 25 107 40 26 95 6 55 78 141 125 52 120 124 22 98 80 137 54 64 113 41 138 114 8 90 17 79 57 50 142 11 67 29 27 112 139 121 65 38 135 39 5 102 46 94 56 21 > 13 1 -0.68 14 0.42 15 0.06 16 -0.29 17 -0.29 18 0.14 19 0.66 2 -0.65 3 -0.57 45 0.15 46 0.15 47 0.4 55 0.5 > 15 > 6 1 1 acceptor 1 1 donor 1 2 acceptor 1 21 hydrophobe 1 3 acceptor 3 2 3 19 anion > 21 > 0 > 1 > 1 > 0 > 0 > 1 > 1 > 0364C5C200000001 > 4.3307 > 30.505 > 10674148 151 17561365063992308113 11315181 36 18060421317943232929 12091667 2 17749113266382106097 12643181 29 18341892991813118247 13885169 127 18412545409932615676 14251740 79 18335137648760707571 14251764 18 18272931588491552556 14251764 46 17489867107470293796 15183329 4 17240755224741564602 21360442 43 18333734645716459835 22224240 67 18341892966591843128 23559900 14 18200020876578952953 395649 100 18335422391664224082 445580 160 18272653480141805511 4918590 53 17418093239203620408 5047190 19 18262529206980123426 54039377 194 18188497981945325355 559249 180 18409166623806972983 57828716 94 16444729585178304211 58902169 19 17748831834322946420 59521270 166 18261952943582788933 6441014 3 17834677480405260611 > 414.56 28.86 2.83 1.05 68.29 2.76 -0.08 6.27 5.65 -8.62 -0.38 -0.24 0.03 0.13 > 766.427 > 260.3 > 2 5 10 $$$$