11106487 -OEChem-12171808063D 39 39 0 1 0 0 0 0 0999 V2000 1.1642 0.2675 -0.9007 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3072 0.4213 -0.5151 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6290 -1.1790 -0.6471 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5415 0.2236 0.9960 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1510 -1.3026 -0.7401 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0231 1.2655 -0.1631 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8064 1.8068 -0.9347 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0047 0.3133 1.4521 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8388 -0.3398 0.1979 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2262 0.9673 0.3496 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8936 -0.6744 0.7491 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9618 -0.6686 0.8536 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0220 -0.4371 0.0539 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7714 -1.5752 -0.5879 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6475 0.9113 -0.1634 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2742 0.4752 -1.9741 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8803 -0.3271 -1.0772 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1633 -1.8466 -1.3826 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3367 -1.5545 0.3371 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0258 0.9635 1.5743 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1788 -0.7555 1.3214 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4702 -1.0866 -1.7680 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4419 -2.3380 -0.5254 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6787 2.2892 -0.0532 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4726 2.0613 -1.9467 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9002 1.8315 -0.9559 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4835 2.6016 -0.2550 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3547 1.3428 1.3467 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0447 0.0941 2.5265 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7772 1.7335 0.8879 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5613 -1.7086 0.8377 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4162 -1.6465 0.7312 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4561 0.0255 1.5261 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2879 -2.5430 -0.4185 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7870 -1.6365 -0.1832 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8366 -1.4226 -1.6703 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6843 0.9049 0.1900 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1381 1.7228 0.3590 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6504 1.1557 -1.2309 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 6 1 0 0 0 0 1 16 1 0 0 0 0 2 4 1 0 0 0 0 2 7 1 0 0 0 0 2 17 1 0 0 0 0 3 5 1 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 4 8 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 5 9 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 6 10 2 0 0 0 0 6 24 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 11 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 10 1 0 0 0 0 9 12 2 0 0 0 0 10 30 1 0 0 0 0 11 13 2 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 M END > 11106487 > 0.6 > 4 26 10 31 35 13 14 43 40 36 25 6 39 2 30 46 45 15 5 33 47 8 17 48 32 41 19 44 37 27 34 11 42 16 18 7 29 21 28 38 22 1 24 12 3 23 9 20 > 16 1 0.14 10 -0.15 11 -0.29 12 -0.3 13 -0.28 14 0.14 15 0.14 24 0.15 30 0.15 31 0.15 32 0.15 33 0.15 5 0.14 6 -0.29 8 0.14 9 -0.14 > 4.6 > 4 1 7 hydrophobe 3 13 14 15 hydrophobe 4 2 4 8 11 hydrophobe 6 1 3 5 6 9 10 rings > 15 > 2 > 0 > 0 > 0 > 0 > 1 > 1 > 00A978B700000004 > 21.6793 > 20.323 > 10366900 7 18335149691432020698 11031198 65 9583519802575298560 11132069 177 17846781814439844166 11401426 45 18334294258242206963 12251169 10 18060701701966172886 124424 183 17240767306578967955 12815109 37 18113056025948528338 13296908 3 17458922546701671881 13549 16 14634867561017747491 13583140 156 16916777449253622761 14251717 144 18341617022615423734 14251752 14 12829473832434340234 14251764 30 16841936884587495166 14787075 74 16773789346432416122 14943859 89 12612756830366078289 15163728 17 13337594576699580502 15375358 24 17749113334937526416 15848700 24 17967247619846130292 16752209 62 16660634133677950185 17834072 14 18334860528025999969 17834072 8 15502369032804140147 17862501 102 18202001031888724730 18222031 100 18411987953442787286 19862831 5 15502378928229344592 200 152 18272367568479351281 20279233 1 18260556614384000955 20621476 91 16486112046489700455 20645477 70 18187087273407481842 20671657 53 17095531703006080980 21119208 17 13839984417325690466 21501925 9 18343588434237074520 22079108 93 17203034288444512450 22485316 2 18343865502704056951 22854114 59 17989207040575151050 23402539 116 18187357719013502661 23559900 14 17917435263483536710 26918003 58 18202561770023431891 3286 77 18272650168822286096 347723 3 16443061677915560569 4047638 21 11887954354821392488 458136 41 11671796961000995869 4990 188 10881398720874688560 522135 26 11314302862873844136 57005193 9 18343018900030755863 581208 293 18412552019792410182 6442390 28 11743831482374499980 74978 22 15719973439107624633 76465 3 18260258625590496090 81228 2 17678190303655815605 9882013 296 14692573199945646299 > 308.69 10.07 1.54 1.14 3.29 0.08 -0.17 -3.22 -0.82 0.27 0.4 0.09 0.02 -0.01 > 605.504 > 184.7 > 2 5 10 $$$$