56572869 -OEChem-04232403583D 58 59 0 0 0 0 0 0 0999 V2000 6.6120 2.3754 0.6465 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.8701 -0.3403 0.5699 S 0 0 0 0 0 0 0 0 0 0 0 0 0.5167 -3.9401 -1.0739 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1559 2.4856 2.0217 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8372 1.6617 0.3288 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3210 -0.2119 3.1105 O 0 5 0 0 0 0 0 0 0 0 0 0 -3.2037 -2.2215 3.1487 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9497 -0.3278 -0.7195 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5587 -1.8484 -1.1379 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6431 -1.2803 2.5414 N 0 3 0 0 0 0 0 0 0 0 0 0 2.6569 0.1713 -0.2289 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9828 -1.7970 -0.6767 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4992 -0.3844 -1.0609 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8598 -2.3861 -1.5287 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0484 0.2337 0.0654 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3040 1.6826 -0.3154 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4822 -2.7172 -0.9442 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8134 -2.1414 -0.5599 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7686 4.0243 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0173 3.4617 -0.6913 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1313 -1.9770 0.7883 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0465 2.0719 -0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7259 -1.7594 -1.5432 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7599 1.2773 -0.2421 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3616 -1.4303 1.1532 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2740 -1.0481 0.1697 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9563 -1.2126 -1.1786 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2870 4.2687 -0.4155 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8211 3.3094 -2.2018 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.2626 -0.2885 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5106 -0.1079 0.8233 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8885 -2.1548 0.3573 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9383 -2.1655 -1.0688 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5520 -0.0394 -0.6406 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5542 -0.0089 -2.0902 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0081 -2.1364 -2.5866 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8668 -3.4779 -1.4471 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9706 -0.3266 -0.1382 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8644 0.1326 1.1430 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4338 2.3213 -0.1415 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5944 1.7620 -1.3685 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5669 4.5300 0.5467 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0213 3.9642 -1.0606 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8236 4.5508 0.1442 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1676 4.0275 -0.2887 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4150 -2.2762 1.5511 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9056 1.5066 -0.4103 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2145 2.2086 1.0515 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4889 -1.8858 -2.5965 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5905 1.1097 -1.3076 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9025 1.8256 0.1623 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6523 -0.9372 -1.9668 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4321 4.4022 0.6616 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2263 5.2626 -0.8711 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1723 3.7634 -0.8161 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9227 4.2787 -2.7030 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8221 2.9369 -2.4466 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5622 2.6302 -2.6367 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 5 2 0 0 0 0 1 16 1 0 0 0 0 1 19 1 0 0 0 0 2 24 1 0 0 0 0 2 26 1 0 0 0 0 3 17 2 0 0 0 0 6 10 1 0 0 0 0 7 10 2 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 8 15 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 9 17 1 0 0 0 0 10 25 1 0 0 0 0 11 13 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 14 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 16 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 18 1 0 0 0 0 18 21 2 0 0 0 0 18 23 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 22 1 0 0 0 0 20 28 1 0 0 0 0 20 29 1 0 0 0 0 20 45 1 0 0 0 0 21 25 1 0 0 0 0 21 46 1 0 0 0 0 22 24 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 23 27 2 0 0 0 0 23 49 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 52 1 0 0 0 0 28 53 1 0 0 0 0 28 54 1 0 0 0 0 28 55 1 0 0 0 0 29 56 1 0 0 0 0 29 57 1 0 0 0 0 29 58 1 0 0 0 0 M CHG 2 6 -1 10 1 M END > 56572869 > 1.2 > 1 49 66 115 166 156 149 69 151 127 65 86 108 168 120 63 107 167 56 145 48 160 139 106 29 5 87 111 18 99 61 128 73 81 123 122 44 161 102 134 119 68 83 162 135 76 129 109 100 155 105 26 147 58 97 90 133 137 55 146 121 125 116 32 11 132 82 46 164 104 25 85 165 163 80 78 143 51 35 113 124 148 142 153 158 92 126 59 84 34 62 93 45 138 118 47 154 144 17 79 14 140 159 21 88 50 91 53 130 136 152 74 7 89 103 112 37 39 131 77 94 31 19 16 38 67 71 8 42 110 117 101 43 20 114 57 169 95 170 13 157 6 96 64 141 75 60 41 36 10 150 15 30 33 3 70 24 52 2 54 12 9 23 40 22 28 27 98 4 72 > 28 1 1.09 10 0.91 11 0.27 12 0.27 13 0.3 14 0.3 15 0.27 16 0.11 17 0.54 18 0.09 19 0.11 2 -0.33 21 -0.15 23 -0.15 24 0.23 25 0.13 26 0.1 27 -0.15 3 -0.57 4 -0.65 46 0.15 49 0.15 5 -0.65 52 0.15 6 -0.52 7 -0.52 8 -0.81 9 -0.66 > 11.2 > 11 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 6 anion 1 7 acceptor 1 8 cation 3 20 28 29 hydrophobe 4 2 20 22 24 hydrophobe 6 18 21 23 25 26 27 rings 6 8 9 11 12 13 14 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 035F3BC500000001 > 68.2872 > 55.941 > 10904742 38 18409727361351648833 11135609 127 18124306109413928237 11387372 6 9223238468547935709 117089 54 8286201681828780972 12422481 6 18189335831164554228 12623949 98 10014704299914800403 12633257 1 16370736949633570127 12895837 130 18342452669096685461 13911987 19 16988844969641739743 13947930 73 8574417755934752001 14251764 30 8790886289358478220 14428016 30 18335136488349846189 14556957 393 16629966495685351529 14739800 52 17824822231535514633 14950920 106 16807012267429390172 15064981 113 16343715300783115404 15510800 12 9295279517623084797 15705408 1 15616324861506172775 16120349 189 18412541033012983452 17780758 139 14852146495296069246 19246450 95 14707472656512880743 19438510 23 18260827060306779801 20621476 21 10015572914021706813 21033648 29 18334303071220160622 21095086 4 9511168677593397669 21196832 93 10303807718385362740 21682296 61 9006761108839360517 23569914 2 17608053556927641373 23929065 36 17895490197832854219 2748736 6 18341883087196956500 2838139 119 18266456495737996781 3862424 121 12678313076933004501 474113 269 11819574653544954209 58260988 114 8214149598802872711 7970288 3 8286204946087899964 999808 66 11241963767952589536 > 560.22 19.94 5.39 2.12 12.16 4.14 1.79 33.58 0.73 -1.81 -1.3 -2.12 -0.94 5.22 > 1113.385 > 335.8 > 2 5 10 $$$$