71219155 -OEChem-05112401463D 84 86 0 1 0 0 0 0 0999 V2000 -7.4128 -2.0721 0.5944 S 0 0 0 0 0 0 0 0 0 0 0 0 5.3928 1.3521 -0.4635 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3740 -3.1513 1.4379 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1512 -3.2345 0.7667 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5277 -0.4876 0.0348 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6413 -2.0882 1.6970 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7718 -0.3743 -0.4577 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6674 0.0385 -1.4999 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3724 -2.4378 -0.6690 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3638 -1.4347 -1.8507 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6169 0.1651 -0.2893 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5506 -1.0468 -0.1624 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3662 0.8672 -1.3407 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6844 3.6330 0.1954 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7294 -2.3187 0.0557 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2290 -2.2082 0.3646 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6061 2.3695 -1.1517 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3266 3.2264 -1.1780 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0740 2.3959 0.9668 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2935 -3.8629 -1.2641 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7542 4.3510 1.0539 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5705 -0.8706 0.9667 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1896 1.8117 0.2707 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8186 -2.3945 -0.2075 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4122 4.6835 -0.1169 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2701 2.7154 2.4363 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5100 0.3592 0.6649 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2546 5.5902 0.3534 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2032 -1.6665 0.6355 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8597 -0.0424 0.1578 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0336 0.1015 -1.3294 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8048 -0.4759 1.0135 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1571 -0.9153 0.6548 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8904 -1.8520 1.3526 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9650 -0.9105 -0.5866 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9200 -0.5774 -1.6660 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6269 0.7619 -1.4399 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1718 0.4618 -2.3813 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4360 -1.5067 -2.4290 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1485 -1.7497 -2.5560 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0432 0.2886 0.6363 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1154 -1.1773 -1.0947 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7965 0.4837 -0.4968 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7456 0.7196 -2.2335 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3206 -1.2201 0.8252 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1835 2.5461 -0.2450 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2391 2.7067 -1.9833 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5577 4.1325 -1.7522 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5785 2.7253 -1.8030 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8436 1.6190 1.0081 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1681 -4.0763 -1.8905 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2675 -4.6319 -0.4842 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4020 -3.9883 -1.8877 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3231 4.6929 2.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5829 3.6916 1.3256 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0706 -0.7625 1.9356 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1970 0.0120 0.8038 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2376 -1.7371 1.0327 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0520 2.4484 0.5088 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0452 1.8498 -0.8131 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5247 -3.4507 -0.2299 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7296 -2.0211 -1.2317 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7961 5.1537 0.7945 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2638 4.2345 -0.6379 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0698 5.4763 -0.7896 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9592 1.2286 -1.2442 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9456 3.5724 2.5165 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6315 2.9250 3.0199 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7545 1.8708 2.9340 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4452 0.2457 1.7517 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1710 -2.9108 1.9397 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7309 5.3961 -0.6096 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0363 6.0426 0.9772 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4980 6.3701 0.2384 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0939 -0.0635 -1.8675 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7264 -0.6370 -1.7421 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3945 1.1045 -1.5784 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5516 -0.5679 2.0680 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6200 -2.4036 2.2424 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6760 -1.3617 -1.7919 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3730 -0.5269 -2.6156 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2112 0.7460 -0.5138 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3063 0.9763 -2.2707 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9036 1.5813 -1.3685 H 0 0 0 0 0 0 0 0 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 2 11 1 0 0 0 0 2 66 1 0 0 0 0 3 16 1 0 0 0 0 3 71 1 0 0 0 0 4 15 2 0 0 0 0 5 27 1 0 0 0 0 5 29 1 0 0 0 0 6 29 2 0 0 0 0 7 33 1 0 0 0 0 7 35 2 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 13 1 0 0 0 0 8 38 1 0 0 0 0 9 10 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 9 20 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 12 1 0 0 0 0 11 41 1 0 0 0 0 12 15 1 0 0 0 0 12 22 1 0 0 0 0 12 42 1 0 0 0 0 13 17 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 18 1 0 0 0 0 14 19 1 0 0 0 0 14 21 1 0 0 0 0 14 25 1 0 0 0 0 16 24 1 0 0 0 0 16 45 1 0 0 0 0 17 18 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 23 1 0 0 0 0 19 26 1 0 0 0 0 19 50 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 21 28 1 0 0 0 0 21 54 1 0 0 0 0 21 55 1 0 0 0 0 22 56 1 0 0 0 0 22 57 1 0 0 0 0 22 58 1 0 0 0 0 23 27 1 0 0 0 0 23 59 1 0 0 0 0 23 60 1 0 0 0 0 24 29 1 0 0 0 0 24 61 1 0 0 0 0 24 62 1 0 0 0 0 25 63 1 0 0 0 0 25 64 1 0 0 0 0 25 65 1 0 0 0 0 26 67 1 0 0 0 0 26 68 1 0 0 0 0 26 69 1 0 0 0 0 27 30 1 0 0 0 0 27 70 1 0 0 0 0 28 72 1 0 0 0 0 28 73 1 0 0 0 0 28 74 1 0 0 0 0 30 31 1 0 0 0 0 30 32 2 0 0 0 0 31 75 1 0 0 0 0 31 76 1 0 0 0 0 31 77 1 0 0 0 0 32 33 1 0 0 0 0 32 78 1 0 0 0 0 33 34 2 0 0 0 0 34 79 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 36 80 1 0 0 0 0 36 81 1 0 0 0 0 37 82 1 0 0 0 0 37 83 1 0 0 0 0 37 84 1 0 0 0 0 M END > 71219155 > 1 > 1 44 19 36 27 16 17 45 37 7 30 39 38 43 28 21 22 26 32 8 4 12 42 23 29 40 5 11 20 35 18 3 31 14 15 9 34 41 10 24 13 2 25 33 6 > 26 1 -0.08 11 0.28 12 0.06 15 0.45 16 0.28 2 -0.68 24 0.06 27 0.42 29 0.66 3 -0.68 30 -0.28 31 0.14 32 -0.1 33 0.18 34 -0.11 35 0.2 36 0.18 4 -0.57 5 -0.43 6 -0.57 66 0.4 7 -0.57 71 0.4 78 0.15 79 0.15 9 0.06 > 6.6 > 12 1 2 acceptor 1 2 donor 1 28 hydrophobe 1 3 acceptor 1 3 donor 1 31 hydrophobe 1 37 hydrophobe 1 4 acceptor 1 6 acceptor 1 7 acceptor 5 1 7 33 34 35 rings 6 8 9 10 11 12 15 rings > 37 > 7 > 1 > 1 > 0 > 0 > 1 > 8 > 043EB7D300000001 > 103.7609 > 60.9 > 10674148 151 12324241655661261342 10675989 125 18126859415283888209 11204353 107 18262805210791517683 11646440 116 18410298008323911634 11720765 8 18411697729344453273 11763715 3 17979388311212781567 12166972 35 17894919507752162318 12522641 24 18198357332686361875 12838863 1 18334851698133123506 13560911 43 18040998436843942608 1361 2 18342465862693178679 13782708 43 17822586009579372539 13811026 1 18335134280889045180 13835254 42 18129387003705693952 14394314 77 18339371760169881008 14725015 67 18335692833107237688 14931854 50 18262257567826050670 15320295 40 17895185576923950810 15351334 14 18117256234278227351 15351339 4 18115302272195550496 15400415 2 17475237276487676697 15439362 3 18195239155700842209 15890870 6 18263369265041390772 15927050 60 17766000884268062254 16664035 7 18265884771266648930 17492 89 18053671278627027038 18393751 57 18130208455452034218 19026451 147 18408890629055850138 19311894 1 17402341369600404830 19315092 285 17386834029379618634 21133410 58 18338227258854494943 23559900 14 18335979857534895083 24771293 8 18273219690038422456 24771750 20 18047766080740926557 25019877 29 16845290523278407134 4015057 19 18335151912083386251 4066623 53 18334287648694448509 463206 1 18337958990527322062 469060 322 18269573649504182288 4760202 170 18337097992194186061 5265222 85 17327188048365323492 5309563 4 18411423886523867468 6004065 56 18411982502638794986 6669772 16 18124314071439652569 9962374 69 18130216169329660535 > 730.96 17.79 6.03 1.66 36.88 7.53 -0.04 -12.81 4.4 -7.77 -1.08 0.59 0.05 0.74 > 1485.009 > 429.8 > 2 5 10 $$$$