54664168 -OEChem-04252400323D 65 68 0 1 0 0 0 0 0999 V2000 -3.7178 -2.8291 -1.1685 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0284 -0.9155 1.7096 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4337 -1.0131 -2.0132 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9419 -0.8956 1.0184 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4455 1.2716 -0.0373 N 0 0 2 0 0 0 0 0 0 0 0 0 0.5654 0.2369 -1.4654 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2017 -0.4458 1.0195 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7130 0.2087 -2.0679 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4731 1.4093 -1.1319 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5003 -0.7738 -1.1999 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3667 0.1787 -0.3802 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3332 -0.2746 -2.4935 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0469 1.2023 -0.6942 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3117 -1.7702 -2.0176 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1371 2.5234 0.2491 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8226 -0.4475 0.8978 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6143 1.7965 0.3048 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8798 -0.1749 -1.3042 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1391 3.5917 0.6885 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6247 0.4952 -0.1729 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9839 1.4233 0.5634 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8384 4.9024 1.0144 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8960 -1.0127 2.1531 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0171 0.1311 0.1406 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2113 -2.4846 1.8993 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3352 -1.1847 0.4769 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0179 1.1019 0.0999 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0738 -2.6604 0.6590 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6541 -1.5299 0.7721 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3367 0.7569 0.3951 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6548 -0.5590 0.7312 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1968 -2.2588 1.3542 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3169 0.4978 -2.9379 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5693 2.3283 -1.7238 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8167 -1.3318 -0.5429 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2025 0.5474 -0.9894 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2444 -1.3623 -2.5757 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0270 0.1735 -3.4457 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7008 -2.2013 -2.8173 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1979 -1.3096 -2.4661 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6991 2.8731 -0.6267 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8626 2.3718 1.0577 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1997 2.5488 0.9529 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6297 3.2632 1.6005 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3955 3.8123 -0.0821 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4693 1.9253 1.3957 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7696 -0.0321 0.2862 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2361 -3.4485 -1.7099 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3571 5.2987 0.1355 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5731 4.7681 1.8148 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1102 5.6498 1.3450 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2739 -0.9109 3.0484 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8142 -0.4353 2.3018 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2842 -3.0568 1.7771 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7363 -2.8950 2.7690 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5666 -1.9529 0.5188 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7918 2.1318 -0.1658 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3506 -3.7135 0.5439 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5467 -2.3585 -0.2513 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9969 -2.0767 0.7344 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8310 -2.5693 1.0263 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1124 1.5170 0.3602 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2700 -2.3475 1.5525 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9700 -2.9285 0.5177 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6769 -2.5509 2.2729 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 48 1 0 0 0 0 2 16 2 0 0 0 0 3 18 2 0 0 0 0 4 31 1 0 0 0 0 4 32 1 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 5 15 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 18 1 0 0 0 0 7 16 1 0 0 0 0 7 23 1 0 0 0 0 7 47 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 8 33 1 0 0 0 0 9 13 1 0 0 0 0 9 34 1 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 10 35 1 0 0 0 0 11 16 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 17 2 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 19 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 17 21 1 0 0 0 0 17 43 1 0 0 0 0 18 20 1 0 0 0 0 19 22 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 21 2 0 0 0 0 20 24 1 0 0 0 0 21 46 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 23 25 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 24 26 2 0 0 0 0 24 27 1 0 0 0 0 25 28 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 26 29 1 0 0 0 0 26 56 1 0 0 0 0 27 30 2 0 0 0 0 27 57 1 0 0 0 0 28 58 1 0 0 0 0 28 59 1 0 0 0 0 28 60 1 0 0 0 0 29 31 2 0 0 0 0 29 61 1 0 0 0 0 30 31 1 0 0 0 0 30 62 1 0 0 0 0 32 63 1 0 0 0 0 32 64 1 0 0 0 0 32 65 1 0 0 0 0 M END > 54664168 > 1 > 1 19 2 3 16 17 11 8 12 10 13 5 9 18 6 14 4 7 15 > 34 1 -0.68 11 0.33 12 0.3 13 -0.03 14 0.28 15 0.27 16 0.57 17 -0.15 18 0.62 2 -0.57 20 -0.01 21 -0.15 23 0.3 24 0.03 26 -0.15 27 -0.15 29 -0.15 3 -0.57 30 -0.15 31 0.08 32 0.28 4 -0.36 43 0.15 46 0.15 47 0.37 48 0.4 5 -0.81 56 0.15 57 0.15 6 -0.47 61 0.15 62 0.15 7 -0.73 9 0.41 > 9.8 > 13 1 1 acceptor 1 1 donor 1 2 acceptor 1 22 hydrophobe 1 28 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 cation 1 7 donor 5 5 8 9 10 11 rings 5 6 8 9 12 13 rings 6 24 26 27 29 30 31 rings 6 6 13 17 18 20 21 rings > 32 > 4 > 0 > 0 > 0 > 0 > 1 > 2 > 03421BE800000001 > 86.9857 > 66.441 > 10 15 17917716832986243464 10076449 9 10809643493263048725 10674148 151 15213290955337255879 11115154 58 15285630028705202863 12633257 1 17846224401068285441 12988421 55 16558747875741570502 13540713 4 17629497297311239133 13690498 29 8141211261011881545 13782708 43 16951395530891128818 14068700 675 18041285456333438153 14844126 61 18412823556394438601 14856354 85 18272930553098538254 14931854 50 12468627335500958576 15510800 12 17676207978886119994 17780758 139 18335979787744805792 17844677 252 18343858914710054192 18643901 69 16588023507088029243 19438510 23 13542201475910676883 20105231 36 18272940402245148486 21033648 29 17059241193114654435 21307412 95 16153992469372176331 22182313 1 17488195789503177860 22393880 68 14345782877385039158 23522609 53 18057339472781960608 2838139 119 12103579536936564531 3886686 26 17760093913009809627 392239 28 18343018930169185302 437815 12 17095522954853946439 474113 269 18336820988109865335 5104073 3 17417235676232104570 5385378 56 15913059689958630158 563151 74 15338854057389064247 58260988 114 17822302245020979321 6009941 240 18189049802868563504 6086070 43 14978235078797015414 7237137 82 7997385257737442984 9896288 288 18268716008970385449 9981440 41 17842837720814397329 999808 66 18113899368325875570 > 620.12 18.64 3.6 2.04 24.32 3.54 -0.71 -16.45 12.77 -5.65 1.67 -2.1 -0.94 -0.46 > 1322.876 > 348.1 > 2 5 10 $$$$