4811889 -OEChem-05231307483D 52 54 0 0 0 0 0 0 0999 V2000 4.9135 -0.1275 0.8472 S 0 0 0 0 0 0 0 0 0 0 0 0 3.8011 3.5329 -1.5217 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2727 0.2029 2.2098 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6719 -1.1018 0.0917 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7430 -1.8020 0.8547 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7549 -3.0576 -2.1158 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.2485 -3.0500 -1.2183 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0584 -2.4040 -0.3231 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7962 1.3158 -0.0662 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9540 -2.6950 -1.2219 N 0 3 0 0 0 0 0 0 0 0 0 0 4.1389 2.4629 0.6260 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2724 1.1571 -1.4545 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3391 3.7187 -0.2107 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4674 2.4678 -2.2036 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2221 -0.6337 0.8428 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7619 -1.4543 -0.1739 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3829 -0.2010 1.8564 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4253 -1.8534 -0.1771 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5675 -1.4261 0.8366 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0462 -0.6001 1.8534 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7154 -0.7608 0.8004 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1384 -0.3362 -0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9757 -1.2617 0.1226 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2839 1.3724 -0.2389 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4463 2.2981 -0.3653 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0249 0.9398 0.5010 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2814 -0.7924 -0.6206 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1122 1.8055 0.3817 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3685 0.0734 -0.7400 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3912 2.2103 0.8304 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0666 2.2693 0.7285 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5777 2.6188 1.6157 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8051 0.3578 -1.9779 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2017 0.9329 -1.4280 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8151 4.5626 0.2489 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3998 3.9857 -0.2884 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5303 2.7152 -2.3120 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0378 2.3934 -3.2075 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4431 -1.7760 -0.9566 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7348 0.4433 2.6563 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3926 -0.2651 2.6542 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3264 0.0880 0.2252 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9518 -0.4680 1.8285 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0022 2.0776 -1.2852 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0923 3.3309 -0.4743 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1345 1.3182 0.9898 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3679 -1.7993 -1.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0349 2.8148 0.7777 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2766 -0.2765 -1.2239 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8765 2.4692 1.7618 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2293 2.9024 0.7010 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7982 1.1994 0.9401 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 9 1 0 0 0 0 1 15 1 0 0 0 0 2 13 1 0 0 0 0 2 14 1 0 0 0 0 5 19 1 0 0 0 0 5 21 1 0 0 0 0 6 10 1 0 0 0 0 7 10 2 0 0 0 0 8 23 2 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 10 18 1 0 0 0 0 11 13 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 14 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 16 39 1 0 0 0 0 17 20 2 0 0 0 0 17 40 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 41 1 0 0 0 0 21 23 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 22 23 1 0 0 0 0 22 26 2 0 0 0 0 22 27 1 0 0 0 0 24 25 1 0 0 0 0 24 28 2 0 0 0 0 24 29 1 0 0 0 0 25 30 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 26 28 1 0 0 0 0 26 46 1 0 0 0 0 27 29 2 0 0 0 0 27 47 1 0 0 0 0 28 48 1 0 0 0 0 29 49 1 0 0 0 0 30 50 1 0 0 0 0 30 51 1 0 0 0 0 30 52 1 0 0 0 0 M CHG 2 6 -1 10 1 M END > 4811889 > 1 > 1 151 153 95 51 172 8 119 129 187 75 83 169 39 94 127 44 113 126 88 124 164 163 180 185 158 184 74 162 143 12 14 125 21 138 37 170 173 132 71 139 161 30 49 136 31 178 186 33 69 154 102 19 165 100 108 81 101 90 116 156 47 96 167 159 149 20 40 103 26 55 117 17 23 45 6 77 97 9 87 4 141 137 177 152 160 93 89 106 174 68 16 63 176 62 166 107 79 128 145 104 114 61 59 142 2 64 182 85 82 72 121 50 144 29 146 134 76 140 157 60 58 112 27 115 22 131 135 130 66 78 43 73 13 150 118 34 133 53 175 123 84 48 148 109 52 179 99 3 92 35 147 120 25 80 110 41 86 11 32 105 183 46 168 42 67 155 111 38 28 171 54 57 98 5 70 56 65 36 10 15 122 181 7 24 91 18 > 36 1 1.45 10 0.91 11 0.36 12 0.36 13 0.28 14 0.28 15 -0.01 16 -0.15 17 -0.15 18 0.13 19 0.08 2 -0.56 20 -0.15 21 0.34 22 0.09 23 0.42 24 -0.14 25 0.14 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.65 39 0.15 4 -0.65 40 0.15 41 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.36 6 -0.52 7 -0.52 8 -0.57 9 -0.85 > 9.2 > 12 1 2 acceptor 1 3 acceptor 1 30 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 6 anion 1 7 acceptor 1 8 acceptor 6 15 16 17 18 19 20 rings 6 2 9 11 12 13 14 rings 6 22 24 26 27 28 29 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 00496C7100000001 > 78.6422 > 61.032 > 10319926 262 12107780805616548391 10673678 19 18341615936072827761 10763959 59 18408888417295249270 10816530 90 18334583403714426412 11796584 16 10375056024208812930 12047536 79 12973881559175501655 12422481 6 17385718119160368701 13383661 66 13827571081836218975 14117953 113 18341614772353169988 14347332 77 10663827364756016339 15001296 14 18261109733289897453 15064981 194 18341063986100285891 15082195 135 18272941487573466249 15183329 4 18131636681705594201 15961568 22 18335980883473481317 20567600 247 11240001161255897693 20691028 202 18408319965752914297 20715895 44 18412825789708470786 20775438 99 13470692568376918492 21304303 94 13830123992689661516 21344244 78 14490199293435474367 22122407 14 18113341933168419825 23559900 14 18058726897457885067 27425 322 18259703389736390251 2748736 6 18410004455904510965 2838139 119 18409442617983459791 33382 64 11167949069208433746 3472631 163 18333448734006435355 3711267 37 18059582331138582849 394071 54 18334863775591598725 5104073 3 17241042222840022466 59682541 52 16630250208028533551 7970288 3 10879696707583441845 > 570.19 19.18 3.88 1.69 31.66 1.72 0.17 17.05 -0.16 -2.94 1.91 -2.38 -0.09 -1.81 > 1201.243 > 322.4 > 2 5 10 $$$$