442027 -OEChem-04182406543D 51 53 0 1 0 0 0 0 0999 V2000 -3.3288 -2.3738 -0.1078 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0509 0.6378 -0.1858 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2809 -0.6215 0.3654 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6142 0.5293 -0.2872 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7843 -1.8680 -0.4131 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9940 -0.7961 -0.9897 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5491 1.9081 0.5195 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3033 -2.0208 -0.4091 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2384 -0.3949 0.1724 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0773 2.1499 0.1957 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4498 -0.8778 1.8833 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7784 0.9098 0.1431 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3512 0.6474 1.0601 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1591 1.6759 -1.1815 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1316 -1.4829 0.0956 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1673 1.0897 0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0264 -0.0017 -0.0814 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5080 -1.2884 -0.0345 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4942 0.2297 -0.2222 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8490 0.9801 -1.5194 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0918 0.9682 0.9898 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7250 0.7350 -1.2364 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4399 -1.8148 -1.4552 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3616 -2.7903 0.0031 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0807 -0.9469 -0.9561 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7296 -0.7324 -2.0543 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1080 2.7963 0.2098 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6845 1.8343 1.6034 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6678 -2.2221 0.6034 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5731 -2.8987 -1.0085 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0141 2.6355 -0.7872 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3330 2.8521 0.9318 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0986 -0.0393 2.4933 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8626 -1.7501 2.1992 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4762 -1.0933 2.1728 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4335 0.7327 0.9011 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2141 -0.2212 1.7026 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0415 1.5373 1.6167 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2241 1.5311 -1.3999 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0633 2.6541 -0.7004 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6324 1.7188 -2.1414 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7668 -2.5049 0.1515 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5617 2.1031 -0.0311 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0398 -0.7163 -0.2932 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1050 -2.2192 0.4557 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4452 1.9982 -1.5290 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9358 1.0537 -1.6360 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4524 0.4532 -2.3945 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8733 0.4301 1.9189 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1805 1.0447 0.8944 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6956 1.9845 1.0886 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 45 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 7 1 0 0 0 0 2 22 1 0 0 0 0 3 5 1 0 0 0 0 3 9 1 0 0 0 0 3 11 1 0 0 0 0 4 6 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 8 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 8 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 10 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 12 1 0 0 0 0 9 15 2 0 0 0 0 10 12 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 16 2 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 18 1 0 0 0 0 15 42 1 0 0 0 0 16 17 1 0 0 0 0 16 43 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 44 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 M END > 442027 > 0.6 > 1 > 13 1 -0.53 10 0.14 12 -0.14 15 -0.15 16 -0.15 17 -0.14 18 0.08 19 0.14 3 0.14 42 0.15 43 0.15 45 0.45 9 -0.14 > 2.2 > 6 1 1 donor 3 19 20 21 hydrophobe 3 4 13 14 hydrophobe 6 2 3 4 5 6 8 rings 6 2 3 7 9 10 12 rings 6 9 12 15 16 17 18 rings > 21 > 2 > 0 > 0 > 0 > 0 > 1 > 3 > 0006BEAB00000001 > 77.9002 > 30.482 > 10062212 137 18336538429956818570 10498660 4 18409448102445602901 10863032 1 18343306976408720958 10906281 52 18263095451932849544 10967382 1 18412265004118100490 11132069 177 18409726274629444560 11471102 20 18412824676984984380 116883 192 18199193880118945534 12236239 1 17821722849843184688 12403814 3 17603579725670417709 12553582 1 18412540981758328929 12788726 201 17416702262394829585 13140716 1 18267018547321099256 13221675 6 18410572894356404057 13224815 77 18114186358129712714 13583140 156 15410036517301020251 13760787 5 18340769243763979757 14790565 3 18267596702023477881 15196674 1 18411703213779488422 15375358 24 18413385444994772943 15536298 74 18343585122796216206 15788980 27 17240478100355221329 1601671 61 18411699902407292824 16752209 62 18195234534595158321 16945 1 18340496646426790608 17349148 13 17704072893826181717 17959699 21 18040718043334016085 18186145 218 18040150708203186838 19784866 9 17676759912105203192 19862831 5 18407760330653752637 200 152 17418092122448643525 20645477 70 18272938193434238694 20691752 17 17313375781390520419 21033648 29 18187354408047911309 21267235 1 18340218388159161910 21421861 104 18041835091671899618 21637258 2 15267075696808397780 221357 26 18340194208079056205 221490 88 18266466575309159499 231179 274 17894344467001370933 23227448 37 18113902714347537813 23402539 116 18336819879617263134 23402655 69 18413110567151093700 23559900 14 18412826863666975310 2748010 2 17474110281415719138 2838139 119 16879083030143354844 2871803 45 18411139091616383132 296302 2 17967816084490002308 3004659 81 18334577915278659894 3286 77 16701723948322866611 3323516 105 18341337781264157254 335352 9 18340209600402600734 34797466 226 16056597707122632577 34934 24 18411975875388147682 3545911 37 18411140238061447143 4072396 5 18337655461199034080 4340502 62 16515689922867616249 474 4 17604158124447187892 495365 180 17489292097211366562 5104073 3 18410011069621215570 537710 114 18411985749745139304 543358 83 18412831265491190088 59755656 215 18338796720188748806 633830 44 17749110027950014350 7364860 26 18272646874571573616 7495541 125 14346089658282852669 9709674 26 18338801229155673847 > 426.3 9.75 2.23 1.16 5.84 0.34 0.13 -1.63 -1.79 -0.59 -0.15 -0.23 -0.11 0.08 > 901.011 > 240.2 > 2 5 10 $$$$