6442003 -OEChem-04192401133D 72 76 0 1 0 0 0 0 0999 V2000 3.1112 -2.9104 -0.5383 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.0801 -2.9092 0.5402 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0262 -0.1598 -0.0720 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0233 -0.1479 0.0721 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2958 -4.3815 0.1420 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2495 -4.3825 -0.1392 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6428 -2.9512 -1.8887 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7655 -2.4376 -0.2671 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6116 -2.9544 1.8905 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7393 -2.4228 0.2689 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4509 -0.6191 0.0163 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4431 -0.6320 -0.0161 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3660 0.3131 0.8707 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3676 0.2902 -0.8714 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1423 1.5374 -0.0655 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1566 1.5174 0.0640 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0443 -0.4893 -1.4107 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0381 -0.5073 1.4106 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5330 0.9833 -1.4568 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5418 0.9603 1.4556 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1788 0.2281 -0.0371 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1798 0.2281 0.0369 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6316 1.6558 -0.0767 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6471 1.6512 0.0754 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2411 -2.0350 0.4961 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2187 -2.0460 -0.4949 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8388 -0.1439 0.9727 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8824 0.5438 2.3165 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8355 -0.1728 -0.9619 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8914 0.5138 -2.3245 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8298 2.7405 -0.0764 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8670 2.7297 0.0747 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3758 2.7378 -0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3910 2.7324 0.0357 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7106 2.7368 1.1881 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6838 2.7341 1.2252 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6465 2.7359 -1.2269 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7479 2.7333 -1.1899 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6667 2.4511 0.2225 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6905 2.4252 -0.2248 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8766 -1.1787 -1.5863 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3011 -0.6321 -2.2022 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8629 -1.2055 1.5872 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2933 -0.6416 2.2023 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6165 1.0232 -1.6111 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0637 1.5369 -2.2783 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6255 0.9903 1.6116 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0773 1.5190 2.2765 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1859 -2.5879 0.4911 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8251 -2.0583 1.5085 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1579 -2.6084 -0.4900 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8021 -2.0658 -1.5072 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4498 0.6415 1.4319 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2978 -0.3854 0.0114 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9233 -1.0413 1.5960 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8235 0.8055 2.4003 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4520 1.3553 2.7841 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0293 -0.3571 2.9232 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2899 -0.4176 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9201 -1.0709 -1.5844 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4539 0.6086 -1.4184 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8349 0.7841 -2.4112 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0332 -0.3931 -2.9234 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4694 1.3175 -2.7950 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2877 3.7267 -0.0905 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3227 3.7168 0.0878 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1561 -4.8280 -0.0392 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1053 -4.8376 0.0422 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2651 2.7374 2.1235 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1913 2.7327 2.1861 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1506 2.7358 -2.1905 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3057 2.7312 -2.1225 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 7 2 0 0 0 0 1 8 2 0 0 0 0 1 25 1 0 0 0 0 2 6 1 0 0 0 0 2 9 2 0 0 0 0 2 10 2 0 0 0 0 2 26 1 0 0 0 0 3 21 2 0 0 0 0 4 22 2 0 0 0 0 5 67 1 0 0 0 0 6 68 1 0 0 0 0 11 13 1 0 0 0 0 11 17 1 0 0 0 0 11 21 1 0 0 0 0 11 25 1 0 0 0 0 12 14 1 0 0 0 0 12 18 1 0 0 0 0 12 22 1 0 0 0 0 12 26 1 0 0 0 0 13 15 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 14 16 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 15 19 1 0 0 0 0 15 23 1 0 0 0 0 15 39 1 0 0 0 0 16 20 1 0 0 0 0 16 24 1 0 0 0 0 16 40 1 0 0 0 0 17 19 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 20 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 23 31 2 0 0 0 0 24 32 2 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 28 56 1 0 0 0 0 28 57 1 0 0 0 0 28 58 1 0 0 0 0 29 59 1 0 0 0 0 29 60 1 0 0 0 0 29 61 1 0 0 0 0 30 62 1 0 0 0 0 30 63 1 0 0 0 0 30 64 1 0 0 0 0 31 33 1 0 0 0 0 31 65 1 0 0 0 0 32 34 1 0 0 0 0 32 66 1 0 0 0 0 33 35 2 0 0 0 0 33 37 1 0 0 0 0 34 36 2 0 0 0 0 34 38 1 0 0 0 0 35 36 1 0 0 0 0 35 69 1 0 0 0 0 36 70 1 0 0 0 0 37 38 2 0 0 0 0 37 71 1 0 0 0 0 38 72 1 0 0 0 0 M END > 6442003 > 1 > 1 22 17 23 14 2 18 13 16 21 3 11 10 4 19 26 12 24 25 15 20 8 5 6 7 9 > 36 1 1.38 10 -0.65 11 0.06 12 0.06 15 0.14 16 0.14 2 1.38 21 0.49 22 0.49 23 -0.12 24 -0.12 25 0.11 26 0.11 3 -0.57 31 -0.18 32 -0.18 33 0.03 34 0.03 35 -0.15 36 -0.15 37 -0.15 38 -0.15 4 -0.57 5 -0.68 6 -0.68 65 0.15 66 0.15 67 0.5 68 0.5 69 0.15 7 -0.65 70 0.15 71 0.15 72 0.15 8 -0.65 9 -0.65 > 7.2 > 15 1 10 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 13 27 28 hydrophobe 3 14 29 30 hydrophobe 4 1 5 7 8 anion 4 2 6 9 10 anion 6 33 34 35 36 37 38 rings 7 11 13 15 17 19 21 23 rings 7 12 14 16 18 20 22 24 rings > 38 > 0 > 4 > 2 > 0 > 0 > 1 > 1 > 00624C1300000001 > 164.2185 > 76.336 > 10074138 170 15177526392780559577 10290309 65 18263645057059041183 10677351 27 18266483007822086908 10864689 126 17761496889340021101 11135926 11 18409169947843200244 11136131 41 18190169261210231280 11443803 9 18188217607034533396 11479125 193 15479825866406763536 11513181 2 17988082167049864295 117089 54 17700431195340867958 11963148 33 18334851698085644218 13402501 40 18410854364911533796 14394314 77 18272373019094492369 14840074 17 18131070433074481789 15001296 14 18263640830563139640 15183329 4 18408039623903582785 15250474 111 18410856572572716476 15274700 208 16843584211056979584 15274700 259 17823115862968173797 15320467 1 18410575080379122338 15351339 4 18264197042144916489 15799311 1 18338816562083406036 16112460 7 18127424353969989985 17627616 140 18042676218162463963 17909252 39 18057614157742014830 19319366 153 17603860066443862827 19958102 18 18262230024243362333 20028762 73 18272649065426667124 20721686 56 18409731725122700619 20764821 26 18264495159566199111 23559900 14 18266170811356693329 23572383 38 18410851066376617984 25222932 49 18201432550492342836 25223398 141 15213599943147186168 3004659 81 18260828215669267548 3383291 50 18341328990025771931 354706 109 18124571138006184281 373842 8 18410290281377442442 4073 2 18267022936741064184 437795 96 18408036334101071943 463206 1 18410016571569565497 508706 21 18410293605739781645 59755656 215 18412263900928638494 613672 6 18410851066377046721 > 742.77 16.54 4.77 1.56 0.07 3.46 0 3.26 0 0.03 0 0 -0.06 0.88 > 1617.337 > 413.3 > 2 5 10 $$$$