54671008 -OEChem-04262420593D 53 55 0 0 0 0 0 0 0999 V2000 5.4115 4.5550 -1.0461 F 0 0 0 0 0 0 0 0 0 0 0 0 1.5813 -3.9553 -1.5613 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1133 -4.4065 -1.2380 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5938 1.4861 2.0565 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3690 2.3297 0.1068 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3344 -2.0234 -1.3031 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5255 0.0353 0.5959 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3682 -2.5096 0.1100 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5333 -1.1638 0.5855 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2059 -1.0616 0.8171 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4192 0.9468 -1.3731 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4525 1.6089 -2.0094 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5666 -0.4802 1.5391 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7325 -1.4224 0.7037 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2552 -1.2538 2.6549 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6877 0.6329 2.0928 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6500 -3.4173 -0.6741 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2742 -2.0260 -0.1748 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8032 -2.7042 0.3088 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8010 -3.1110 -0.8037 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4732 0.9901 0.9395 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7054 -1.7123 -0.2948 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4073 1.3988 -0.1409 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5861 -0.6490 0.9383 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8063 0.7386 0.4093 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1403 0.9288 -0.9316 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6768 1.8378 1.2584 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9784 2.4050 -1.1079 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3450 2.2178 -1.4234 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8817 3.1269 0.7667 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2157 3.3169 -0.5742 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1034 3.3408 -1.2270 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2908 -0.6470 3.5696 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3047 -1.4965 2.4613 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7158 -2.1673 2.9311 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2459 1.3314 2.7247 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1220 0.2346 2.7168 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2316 1.2312 1.2940 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4467 -0.2147 -0.3877 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4695 -1.8549 0.2353 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1638 -3.3895 -0.4688 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9543 -3.2507 1.2444 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5822 -0.8438 1.5895 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2270 -1.3647 0.4097 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8547 -0.7040 1.9993 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0026 -4.6576 -1.9052 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2470 0.0820 -1.6040 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4149 1.7028 2.3045 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6054 2.3663 -2.4672 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7804 3.9829 1.4272 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9009 3.0752 -0.5267 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7785 4.3629 -1.0109 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5183 3.3219 -2.2392 H 0 0 0 0 0 0 0 0 0 0 0 0 1 31 1 0 0 0 0 2 20 1 0 0 0 0 2 46 1 0 0 0 0 3 17 2 0 0 0 0 4 21 2 0 0 0 0 5 23 1 0 0 0 0 5 28 1 0 0 0 0 6 22 2 0 0 0 0 7 13 1 0 0 0 0 7 21 1 0 0 0 0 7 39 1 0 0 0 0 8 14 1 0 0 0 0 8 17 1 0 0 0 0 8 19 1 0 0 0 0 9 14 2 0 0 0 0 9 18 1 0 0 0 0 10 22 1 0 0 0 0 10 24 1 0 0 0 0 10 43 1 0 0 0 0 11 12 1 0 0 0 0 11 23 2 0 0 0 0 12 28 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 20 1 0 0 0 0 18 20 2 0 0 0 0 18 22 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 21 23 1 0 0 0 0 24 25 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 29 1 0 0 0 0 26 47 1 0 0 0 0 27 30 2 0 0 0 0 27 48 1 0 0 0 0 28 32 1 0 0 0 0 29 31 2 0 0 0 0 29 49 1 0 0 0 0 30 31 1 0 0 0 0 30 50 1 0 0 0 0 32 51 1 0 0 0 0 32 52 1 0 0 0 0 32 53 1 0 0 0 0 M END > 54671008 > 1 > 1 13 14 8 21 18 16 10 29 6 11 27 12 17 5 26 19 22 7 24 2 15 9 28 3 23 25 20 4 > 37 1 -0.19 10 -0.73 11 -0.34 12 -0.34 13 0.36 14 0.45 17 0.62 18 0.19 19 0.3 2 -0.53 20 0.09 21 0.71 22 0.62 23 0.39 24 0.44 25 -0.14 26 -0.15 27 -0.15 28 0.3 29 -0.15 3 -0.57 30 -0.15 31 0.19 32 0.18 39 0.37 4 -0.57 43 0.37 46 0.45 47 0.15 48 0.15 49 0.15 5 -0.28 50 0.15 6 -0.57 7 -0.73 8 -0.42 9 -0.62 > 8 > 10 1 10 donor 1 2 donor 1 3 acceptor 1 4 acceptor 1 6 acceptor 1 7 donor 3 13 15 16 hydrophobe 5 5 11 12 23 28 rings 6 25 26 27 29 30 31 rings 6 8 9 14 17 18 20 rings > 32 > 0 > 0 > 0 > 0 > 0 > 1 > 10 > 034236A000000001 > 85.3934 > 50.747 > 10258939 38 18189345739316977355 10498660 4 18130234873494762856 10670039 82 17768542930278364796 10673678 19 18340483379309561245 10811444 77 18338794520738504444 11374522 363 18192150623059258372 12422481 6 17603304860316216012 12539747 72 17313670335640420009 13383661 66 13181877333168491365 13782708 43 11167934750067440169 13911987 19 18273221910705377993 14117953 113 18340484449009735916 14251764 30 10519692402482061069 14739800 52 17169539715277545121 15082195 135 18272927211202758411 15274700 147 16890624783535598284 15575132 122 18267591397332204666 15705408 1 17267242210688765334 15721738 15 18201717319466739872 15776043 110 11098437875623818069 15979999 66 17549262528087402214 19304152 47 17754187684696113632 20715895 44 18338791222055603496 21033648 29 17241342269772219977 21388113 180 18408325458251123396 23559900 14 18059300851386713130 27425 322 18040147405626557411 2838139 119 18042113289599060357 3534868 343 17485926329274016129 376196 1 18261675870282859803 437795 139 13541914430566625276 57527585 21 16629985289971686691 57634706 280 17822859663689350769 58260988 393 17969229000188050739 6034566 193 18340496671695252429 6036956 94 17612036275204952036 6086070 43 18340493249303572462 6371009 1 18199463277848281696 6898599 12 18337952427664118045 7970288 3 9655280549801273341 > 592.04 15.42 5.69 1.93 4.27 0.85 0.6 -24.11 -5.4 -1.31 -3.07 1.2 -0.09 1.54 > 1276.998 > 327.1 > 2 5 10 $$$$