6505747 -OEChem-04242420023D 40 42 0 0 0 0 0 0 0999 V2000 -1.0103 3.3170 0.1894 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1328 -1.6922 -0.0970 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9777 -0.9403 -1.0557 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5632 1.5774 -0.0599 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4262 0.5905 -0.0196 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3461 2.1818 -0.0114 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9635 -0.7669 -0.2503 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5162 -0.4117 -0.1901 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8267 0.2474 -0.0778 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7993 -0.2046 -1.3683 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8797 -0.2871 1.0448 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8584 0.2939 0.4181 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2554 -2.1530 0.3548 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4455 0.1270 -1.3119 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5260 0.0447 1.1014 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4664 -0.5087 -0.0274 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9071 -0.1371 0.0042 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0272 1.9527 0.0261 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3778 1.2621 -0.0297 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8268 -1.1120 0.0553 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2599 -0.9730 0.0813 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0398 -0.8602 1.1894 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3640 -0.7468 0.7029 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2728 -0.8008 -0.6684 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2730 -0.8158 -1.3034 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2794 -0.2978 -2.3387 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4185 -0.4443 1.9751 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6773 0.3623 1.4961 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9164 0.0502 0.2727 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6786 1.2838 -0.0158 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6418 -2.9238 -0.1247 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3073 -2.4217 0.2088 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0503 -2.1820 1.4303 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8936 0.2860 -2.2341 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0370 0.1384 2.0671 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6286 3.1583 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4996 -2.1496 0.0769 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7197 -0.8566 2.2220 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2712 -0.6387 1.2795 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9975 -0.7559 -1.4682 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 2 0 0 0 0 2 16 2 0 0 0 0 3 21 1 0 0 0 0 3 24 1 0 0 0 0 4 19 2 0 0 0 0 5 9 1 0 0 0 0 5 16 1 0 0 0 0 5 18 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 6 36 1 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 7 25 1 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 9 14 2 0 0 0 0 9 15 1 0 0 0 0 10 14 1 0 0 0 0 10 26 1 0 0 0 0 11 15 2 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 16 17 1 0 0 0 0 17 19 1 0 0 0 0 17 20 2 0 0 0 0 20 21 1 0 0 0 0 20 37 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 38 1 0 0 0 0 23 24 2 0 0 0 0 23 39 1 0 0 0 0 24 40 1 0 0 0 0 M END > 6505747 > 0.6 > 1 4 5 6 7 3 2 > 31 1 -0.38 10 -0.15 11 -0.15 14 -0.15 15 -0.15 16 0.62 17 0.03 18 0.5 19 0.62 2 -0.57 20 -0.11 21 0.09 22 -0.15 23 -0.15 24 -0.01 26 0.15 27 0.15 3 -0.28 34 0.15 35 0.15 36 0.37 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 5 -0.24 6 -0.49 7 0.14 8 -0.14 9 0.12 > 3.4 > 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 donor 3 7 12 13 hydrophobe 5 3 21 22 23 24 rings 6 5 6 16 17 18 19 rings 6 8 9 10 11 14 15 rings > 24 > 0 > 0 > 1 > 0 > 0 > 1 > 3 > 0063451300000001 > 90.7332 > 45.673 > 10 15 12751231532233853791 11315181 36 13912615939538453934 11796584 16 16660368077813207162 11963148 33 18410005537957811854 12166972 35 17822013128880685205 12236239 1 17846780736988374709 12403259 415 17894620466248311309 12516196 113 18411698789852189442 12616971 3 17988356065878064781 13140716 1 18339077219991722322 13533116 47 18130505331574780744 13668630 136 18411422812476413310 13673619 4 18113620123343857607 13685833 64 18408885143902370323 13782708 43 17894909680925115219 13862211 1 18409166597837008066 14123256 34 18412270544578666951 14350574 20 18260829306184181415 14739800 52 16271071799653824048 15131766 46 14547013344175655914 15183329 4 14707204388470888506 15461852 350 16056871434896258637 15849732 13 17847058879123153135 15927050 60 17693096675125365196 16087824 20 18194964034057396269 17492 89 18121495748798215746 1813 80 18272664419476230180 18222031 100 18412546505107091298 19141452 34 17632288003756301654 200 152 18335978696801812205 20028762 73 18272932755948171895 21150785 3 17458348554798886742 21236236 1 18340205168075939928 21267235 1 18412267225043376110 21641784 216 18041858207318178028 21792961 116 18042394747058298423 23198884 109 15213018228697236735 23402539 116 18341610386790438852 23522609 53 18118153353081282717 23559900 14 16370732577240265781 23569943 247 17699022695129228126 23622692 88 16272205297373279033 249057 3 18411416225098647223 25147074 1 18338815445608589664 283562 15 18337672992786271832 3004659 81 18113619001771973612 329604 57 18187086144084212852 335352 9 18410292519577117215 34797466 226 15647060364978297038 350125 39 18412826854871637200 3545911 37 8790880791779188261 4098825 35 17676204654623319133 465052 167 18341335564939875902 5104073 3 18200600319153257579 59682541 35 18271516586020278514 59682541 52 13118270431425794768 59755656 215 18335138661487103455 7495541 125 18041283248124070934 8863177 126 18043255836978958419 9663363 56 18411130325588021320 > 470.19 16.24 2.22 1.02 0.52 1.93 0.06 -9.39 -1.04 0.39 -0.17 0.18 -0.14 0.03 > 1011.717 > 260.5 > 2 5 10 $$$$