11244847 -OEChem-05092409033D 45 47 0 1 0 0 0 0 0999 V2000 -0.1689 -2.8273 -0.0996 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6068 -0.3457 -0.0581 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4341 0.5296 1.3799 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1663 1.6095 0.0045 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4497 1.3085 -1.6520 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1675 3.6687 0.0610 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1302 -2.2989 0.2340 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3369 -0.8979 -0.3832 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2454 0.0862 0.0395 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1046 -0.5637 -0.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2268 -1.9571 -0.1124 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1376 -3.2877 -0.3820 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3026 -2.3522 1.7604 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2821 0.2010 -0.0719 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4898 -2.5532 -0.2126 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5459 -0.3813 -0.1615 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6452 -1.7699 -0.2357 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8811 0.8817 -0.5904 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7213 0.4736 -0.1774 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2743 2.4493 -0.0068 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5933 1.8004 -0.1048 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7991 1.6339 0.3179 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1947 2.5301 1.3577 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1154 1.4601 0.0976 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7525 0.6024 -0.9494 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2771 -1.0171 -1.4760 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2642 0.9722 -0.6035 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9629 -4.3062 -0.0157 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0221 -3.3312 -1.4712 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1719 -3.0105 -0.1541 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2275 -3.3855 2.1203 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2717 -1.9521 2.0746 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5112 -1.8066 2.2828 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5813 -3.6354 -0.2681 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2941 1.1328 1.6068 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6140 -2.2575 -0.3096 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7024 0.0167 -0.2488 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4674 2.4422 -0.1160 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9549 3.1462 1.8488 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4608 3.2027 0.9024 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6937 1.9350 2.1269 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8134 2.0007 0.7342 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3809 1.2221 -1.5968 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0422 0.0698 -1.5862 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3937 -0.1439 -0.4694 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 11 1 0 0 0 0 2 8 1 0 0 0 0 2 18 1 0 0 0 0 3 9 1 0 0 0 0 3 35 1 0 0 0 0 4 14 1 0 0 0 0 4 20 1 0 0 0 0 5 18 2 0 0 0 0 6 20 2 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 8 9 1 0 0 0 0 8 26 1 0 0 0 0 9 10 1 0 0 0 0 9 27 1 0 0 0 0 10 11 2 0 0 0 0 10 14 1 0 0 0 0 11 15 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 16 2 0 0 0 0 15 17 2 0 0 0 0 15 34 1 0 0 0 0 16 17 1 0 0 0 0 16 19 1 0 0 0 0 17 36 1 0 0 0 0 18 22 1 0 0 0 0 19 21 2 0 0 0 0 19 37 1 0 0 0 0 20 21 1 0 0 0 0 21 38 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 23 39 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 24 25 1 0 0 0 0 24 42 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 M END > 11244847 > 0.8 > 2 1 7 8 5 6 4 3 > 29 1 -0.36 10 -0.14 11 0.08 14 0.08 15 -0.15 16 0.03 17 -0.15 18 0.71 19 -0.18 2 -0.43 20 0.71 21 -0.14 22 -0.12 23 0.14 24 -0.29 25 0.14 3 -0.68 34 0.15 35 0.4 36 0.15 37 0.15 38 0.15 4 -0.23 42 0.15 5 -0.57 6 -0.57 7 0.28 8 0.28 9 0.42 > 3.8 > 11 1 1 acceptor 1 23 hydrophobe 1 25 hydrophobe 1 3 acceptor 1 3 donor 1 5 acceptor 1 6 acceptor 3 7 12 13 hydrophobe 6 1 7 8 9 10 11 rings 6 10 11 14 15 16 17 rings 6 4 14 16 19 20 21 rings > 25 > 2 > 0 > 1 > 0 > 0 > 1 > 1 > 00AB952F00000002 > 89.9551 > 55.876 > 10382601 240 17822851979222665938 10411042 1 17474106978212413383 10498660 4 18411411843609603901 10646746 165 18340204189092187876 10670039 82 18336264630350475236 1100329 8 18050567335552211034 11370993 70 18411697707678868292 11578080 2 17242153674608938559 12107183 9 18191013509745913328 12173636 292 18411416215865011269 12390115 104 18342473529478411601 12403259 226 17984421016735902824 12403259 415 18200316662085610384 12422481 6 17971448755666679280 12788726 201 17102577575823619402 13140716 1 18119530934255763937 13464514 151 18412547587386297122 13911987 19 16271094889835816948 13965767 371 18042111081690841348 14178342 30 18333733545687217693 14251757 17 17988934378992839392 14466204 15 18411973664192692872 14713325 29 18263091066185652139 14739800 52 18268690818966095760 14955137 171 17759531354051646499 17980427 23 17910639156453492226 19591789 44 17979071914305184723 21033648 29 18200024196393305536 21279426 13 18342464708232556582 22393880 68 18342740710856533428 23366157 5 18114744820027575594 23402539 116 18339637966125481748 23557571 272 18269844266429047573 23558518 356 18260554428425365651 23559900 14 18057034710281451058 3298306 158 18201721773563531910 350125 39 18410013195746103187 394222 165 18261387806699515586 469060 322 18120113894635871843 474 4 17822015323629740660 5104073 3 18262244296867625441 5265222 85 18122638408146833164 59755656 215 18411705361653338622 6138700 20 18410860920150459782 6328613 192 18115877472435430340 7364860 26 18340204073091277550 7808743 9 18410853282669758041 79837 15 18115873073581914658 84936 182 18341329985708702136 9981440 41 18334856155691829747 > 479.27 9.85 3.89 1.03 4.1 0.45 -0.22 -6.94 1.56 -1.11 -0.46 0.96 -0.01 0.02 > 1034.884 > 261 > 2 5 10 $$$$