72200978 -OEChem-04192417583D 61 62 0 0 0 0 0 0 0999 V2000 1.0598 -3.6807 0.7068 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6365 -2.2517 0.0057 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7563 1.8492 0.8858 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.9222 1.8332 -1.3660 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9977 4.1507 0.1903 O 0 5 0 0 0 0 0 0 0 0 0 0 -5.1144 5.2693 0.0458 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9072 -0.6673 -0.0686 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7466 4.1868 0.0999 N 0 3 0 0 0 0 0 0 0 0 0 0 5.8228 0.3406 0.1018 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3435 0.3354 -0.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2150 -1.0614 0.1842 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9602 1.7361 -0.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6927 -0.9971 0.3325 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4853 1.6688 -0.1948 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0858 -2.3987 0.4452 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1072 3.0646 -0.1646 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5734 -2.3589 0.6270 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6244 3.0000 -0.2386 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2185 -3.8767 0.2510 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1536 -2.8445 0.3298 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5839 -5.1089 -0.2912 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4540 -3.0445 -0.1335 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8843 -5.3087 -0.7548 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8194 -4.2767 -0.6758 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4289 -1.9685 -0.0514 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6067 0.5637 -0.0269 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9243 1.7790 -0.0859 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9979 0.5493 0.0741 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6331 2.9797 -0.0435 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0243 2.9652 0.0578 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7067 1.7500 0.1167 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4537 1.8228 -0.1946 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3677 0.8868 -0.7338 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5719 0.8940 1.0153 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5938 -0.1778 -1.0147 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7933 -0.2504 0.7335 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6481 -1.5974 1.0372 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4733 -1.6270 -0.7192 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6811 2.2624 0.8349 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5521 2.3123 -0.9249 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2592 -0.4768 -0.5301 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4348 -0.4150 1.2256 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7661 1.1597 -1.1248 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8861 1.0721 0.6338 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3278 -2.9866 -0.4492 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5347 -2.9389 1.2882 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8155 3.5830 0.7563 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7296 3.6585 -1.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1538 -1.8137 -0.2289 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3256 -1.8236 1.5511 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9515 2.5137 -1.1632 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0353 2.4407 0.6080 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0483 4.0088 -0.2170 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8845 -1.9159 0.8227 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1403 -5.9163 -0.3554 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1682 -6.2677 -1.1782 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8254 -4.4527 -1.0477 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9038 -0.5629 -0.1815 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6017 -0.3443 0.1309 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0786 3.9144 -0.0914 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7898 1.7017 0.1970 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 19 1 0 0 0 0 2 25 2 0 0 0 0 3 32 1 0 0 0 0 4 32 2 0 0 0 0 5 8 1 0 0 0 0 6 8 2 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 7 58 1 0 0 0 0 8 30 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 12 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 13 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 14 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 15 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 16 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 17 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 18 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 18 53 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 20 22 2 0 0 0 0 20 54 1 0 0 0 0 21 23 1 0 0 0 0 21 55 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 23 24 2 0 0 0 0 23 56 1 0 0 0 0 24 57 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 27 32 1 0 0 0 0 28 31 2 0 0 0 0 28 59 1 0 0 0 0 29 30 2 0 0 0 0 29 60 1 0 0 0 0 30 31 1 0 0 0 0 31 61 1 0 0 0 0 M CHG 3 3 -1 5 -1 8 1 M END > 72200978 > 1.2 > 1 5 135 37 178 174 188 116 187 148 25 182 71 108 121 35 152 157 87 66 93 53 83 202 141 63 44 34 114 4 115 134 67 120 199 160 156 140 158 167 51 180 72 45 12 124 197 26 55 14 56 203 159 150 23 62 133 43 194 131 38 125 106 201 118 155 149 10 101 165 139 97 7 104 73 86 9 183 95 169 48 18 82 172 100 147 196 151 154 137 92 138 74 17 132 119 78 105 80 166 179 129 111 89 98 16 130 68 109 176 58 36 145 46 208 31 112 69 191 54 64 143 6 50 195 164 170 24 57 162 206 190 75 103 177 61 204 146 19 113 84 142 32 117 193 52 200 189 122 144 90 127 126 185 40 186 205 28 29 11 168 136 8 198 59 91 110 209 102 76 88 3 33 175 123 13 41 96 163 2 128 77 49 20 47 30 65 15 22 173 181 85 171 60 27 81 70 107 39 153 21 184 99 207 161 42 94 192 79 > 31 1 -0.36 17 0.28 19 0.08 2 -0.57 20 -0.15 21 -0.15 22 0.09 23 -0.15 24 -0.15 25 0.54 26 0.12 27 -0.18 28 -0.15 29 -0.15 3 -0.9 30 0.13 31 -0.15 32 0.98 4 -0.9 5 -0.52 54 0.15 55 0.15 56 0.15 57 0.15 58 0.37 59 0.15 6 -0.52 60 0.15 61 0.15 7 -0.55 8 0.91 > 15 > 12 1 1 acceptor 1 18 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 5 anion 1 6 acceptor 1 7 donor 3 3 4 32 anion 6 19 20 21 22 23 24 rings 6 26 27 28 29 30 31 rings > 32 > 0 > 0 > 0 > 0 > 0 > 1 > 5 > 044DB31200000001 > 83.4056 > 61.042 > 10454371 7 18340774844928724486 10864689 126 18269837528311077896 11410812 94 18266177409496689368 11621639 254 18341888641164514519 12888983 3 17843392137290554752 13726171 33 18337112271852195472 14040222 383 18411976974931729968 14114211 80 18129666271217290883 14747282 140 18408321099259738437 14790565 3 18339359669852078043 15152005 290 18410854322178476470 15198563 99 18056181704434352927 15400415 2 18267581312617404248 155225 6 18266459793824798633 15685185 35 18408598159089339365 16126227 98 18411420600773477562 19053607 189 18267851792482553874 21057603 308 17986664871156867441 21133410 127 17971755463270948796 23569914 152 10989916263284023593 23569914 2 16229683700147470213 437795 171 17899971634537992452 4403749 210 18335700528992572429 44802255 64 17702951469540007062 5265222 85 18411700954811573529 53794403 172 17835520423623682375 57591035 28 17973977804684881127 5776283 40 18413385458128082736 59567204 34 18338799035107503930 636775 72 18266178512875801800 > 613.37 26.88 8.56 0.75 106.25 2.89 0.05 -42.76 1.88 -14.28 0.63 0.01 0.18 -1.65 > 1264.073 > 352 > 2 5 10 $$$$