70530972 -OEChem-04242412353D 56 58 0 0 0 0 0 0 0999 V2000 2.5393 -0.1372 0.4212 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0356 1.2236 0.4665 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0811 -4.9351 -0.9331 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4053 -3.3526 -1.0403 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4798 -1.9486 1.4163 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2300 -0.4126 0.6723 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0855 0.2761 0.6950 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4536 -0.9774 1.1834 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8620 -1.6663 1.1606 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8725 -3.2823 1.9381 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2563 0.5586 0.4394 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8446 1.1646 -0.0769 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5890 2.4834 -0.0331 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3221 1.2623 -0.3191 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7703 3.3956 -0.1880 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8876 -3.4187 3.4365 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1712 -4.2589 1.0599 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8498 0.9126 -1.5620 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1681 1.7031 0.6986 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4748 3.4262 -1.3914 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1638 4.2132 0.8715 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2234 1.0036 -1.7873 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5417 1.7941 0.4734 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5728 4.2743 -1.5355 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2619 5.0612 0.7274 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1374 -4.1015 -0.4152 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0693 1.4443 -0.7695 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9665 5.0917 -0.4760 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2077 -4.9118 -2.3588 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2900 -5.8855 -2.7738 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5025 -1.1885 1.3801 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6284 -2.4172 1.3397 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5409 1.5280 0.0615 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5600 1.9378 0.6492 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3325 1.3511 -1.0304 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1095 2.3672 -1.0142 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8854 2.9565 0.6649 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6021 -2.7181 3.8812 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1790 -4.4295 3.7411 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1048 -3.2185 3.8537 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4856 -5.2310 1.4312 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2019 0.5654 -2.3624 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7697 1.9764 1.6721 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1798 2.7924 -2.2235 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6249 4.1971 1.8151 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6344 0.7307 -2.7548 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2005 2.1367 1.2659 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1218 4.2977 -2.4723 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5688 5.6973 1.5525 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1388 1.5148 -0.9448 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8217 5.7518 -0.5880 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4745 -3.9003 -2.6849 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2543 -5.2012 -2.8147 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0458 -6.8989 -2.4385 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2460 -5.6193 -2.3109 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4136 -5.8931 -3.8603 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 12 1 0 0 0 0 2 7 1 0 0 0 0 2 13 1 0 0 0 0 3 26 1 0 0 0 0 3 29 1 0 0 0 0 4 26 2 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 9 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 11 2 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 10 16 1 0 0 0 0 10 17 2 0 0 0 0 11 33 1 0 0 0 0 12 14 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 15 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 18 2 0 0 0 0 14 19 1 0 0 0 0 15 20 2 0 0 0 0 15 21 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 26 1 0 0 0 0 17 41 1 0 0 0 0 18 22 1 0 0 0 0 18 42 1 0 0 0 0 19 23 2 0 0 0 0 19 43 1 0 0 0 0 20 24 1 0 0 0 0 20 44 1 0 0 0 0 21 25 2 0 0 0 0 21 45 1 0 0 0 0 22 27 2 0 0 0 0 22 46 1 0 0 0 0 23 27 1 0 0 0 0 23 47 1 0 0 0 0 24 28 2 0 0 0 0 24 48 1 0 0 0 0 25 28 1 0 0 0 0 25 49 1 0 0 0 0 27 50 1 0 0 0 0 28 51 1 0 0 0 0 29 30 1 0 0 0 0 29 52 1 0 0 0 0 29 53 1 0 0 0 0 30 54 1 0 0 0 0 30 55 1 0 0 0 0 30 56 1 0 0 0 0 M END > 70530972 > 1 > 1 43 50 42 29 61 62 39 26 56 17 66 48 6 63 14 33 31 45 30 23 21 49 55 13 3 2 65 41 12 10 9 16 36 54 22 58 25 37 35 64 27 52 15 59 60 53 19 32 38 40 11 47 51 44 24 57 20 46 28 18 34 4 7 8 5 > 43 1 -0.36 10 -0.17 11 -0.15 12 0.42 13 0.42 14 -0.14 15 -0.14 16 0.14 17 -0.14 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.71 27 -0.15 28 -0.15 29 0.28 3 -0.43 31 0.15 32 0.15 33 0.15 4 -0.57 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 0.03 50 0.15 51 0.15 6 0.08 7 0.08 8 -0.15 9 -0.15 > 10 > 7 1 1 acceptor 1 16 hydrophobe 1 2 acceptor 1 4 acceptor 6 14 18 19 22 23 27 rings 6 15 20 21 24 25 28 rings 6 5 6 7 8 9 11 rings > 30 > 0 > 0 > 1 > 0 > 0 > 1 > 1 > 0434379C00000001 > 100.4654 > 35.522 > 10319688 77 17837212949463605911 10721379 63 17547016225699693928 10937287 8 18261957323621093168 10985338 1 17610874835150051535 11331351 85 17697615625018742483 11386260 185 17333906043732706519 11505856 67 18043550488699237508 11720765 8 17404008722874455231 11991303 11 18335430045311659988 12788726 201 18262788691792408795 13955234 65 17538569803355913329 14294032 229 18336276703171410321 14508225 48 17835518602135159370 14556957 393 17827368988112507836 15198563 99 18125155184870560663 15439362 3 18191871120368146156 15684973 49 18264467590878567330 17539 30 18266741466322408476 18365409 1 17697559300585812767 21304303 282 18335127713652006230 23929065 36 18195506307341104664 24771750 20 18049176470369696734 3057174 1 18193843634725883965 3103668 31 18267577087023323487 376196 1 18045231444076658723 508180 173 17757812791776485815 5219985 13 18188495657672159996 77188 2 17469619858415729744 > 593.91 12.43 10.33 2.36 23.81 9.48 0.01 -22.6 6.01 -20.8 4.48 -1.29 4.15 -2 > 1264.58 > 330 > 2 5 10 $$$$