10453 -OEChem-10091910593D 61 60 0 1 0 0 0 0 0999 V2000 6.0609 0.7684 0.2909 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6685 1.2199 0.8031 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6539 1.9167 -0.4691 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6046 1.8457 0.1904 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9514 2.7843 0.6013 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6810 2.1905 1.2248 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6999 0.9803 -0.3221 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0707 0.5422 0.0963 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0669 0.5040 0.1834 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7012 -0.4328 -0.9070 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0617 -1.8156 -0.3506 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0640 0.3594 -0.9785 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3491 -0.0735 1.5593 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8593 2.6925 -1.0155 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8796 -2.6549 0.1701 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4435 -0.1984 -0.5629 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3287 -3.9915 0.7612 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8804 -2.9000 -0.9638 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3294 -0.3505 -1.8066 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3101 -1.5430 0.1221 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6803 -1.8438 1.3732 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0953 1.9371 1.5161 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9677 1.7584 -1.3091 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3352 2.7586 -0.3555 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0066 1.1420 -0.5473 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6593 3.0033 1.4114 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6896 3.7524 0.1542 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9613 1.3143 1.8151 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2708 2.9185 1.9357 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8413 1.9158 -0.8786 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3012 0.2473 -1.0353 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7635 0.6872 0.9349 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1812 0.0567 0.5080 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9512 -0.4614 0.6829 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4563 1.2144 0.9217 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6318 0.0082 -1.2840 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0466 -0.5348 -1.7795 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7845 -1.6825 0.4646 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5862 -2.3774 -1.1346 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6217 -0.2936 -1.7430 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1942 1.3472 -1.4404 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1215 -0.8111 0.9006 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2486 -0.5250 1.9868 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3209 0.1068 2.4045 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3104 2.1766 -1.8684 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5576 3.6863 -1.3638 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6293 2.8218 -0.2474 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3685 -2.1065 0.9697 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0278 -3.8316 1.5887 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4738 -4.5554 1.1489 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8307 -4.6089 0.0085 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4035 -1.9703 -1.2886 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3638 -3.3626 -1.8309 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0774 -3.5677 -0.6323 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4554 0.6111 -2.3180 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9120 -1.0675 -2.5220 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3363 -0.6856 -1.5298 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8618 -2.3397 -0.4697 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1406 1.6026 -0.2023 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5325 -2.8464 1.7600 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1309 -1.1113 2.0326 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 59 1 0 0 0 0 2 4 1 0 0 0 0 2 7 1 0 0 0 0 2 13 1 0 0 0 0 2 22 1 0 0 0 0 3 5 1 0 0 0 0 3 8 1 0 0 0 0 3 14 1 0 0 0 0 3 23 1 0 0 0 0 4 6 1 0 0 0 0 4 24 1 0 0 0 0 4 25 1 0 0 0 0 5 6 1 0 0 0 0 5 26 1 0 0 0 0 5 27 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 7 9 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 10 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 12 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 11 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 15 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 16 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 15 48 1 0 0 0 0 16 19 1 0 0 0 0 16 20 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 17 51 1 0 0 0 0 18 52 1 0 0 0 0 18 53 1 0 0 0 0 18 54 1 0 0 0 0 19 55 1 0 0 0 0 19 56 1 0 0 0 0 19 57 1 0 0 0 0 20 21 2 0 0 0 0 20 58 1 0 0 0 0 21 60 1 0 0 0 0 21 61 1 0 0 0 0 M END > 10453 > 1.6 > 1 15 44 26 13 23 36 34 22 24 6 2 29 21 8 27 3 46 14 38 9 30 43 41 17 40 45 25 28 47 31 35 33 16 7 42 49 11 4 19 10 20 32 12 5 39 48 37 18 > 8 1 -0.68 16 0.42 20 -0.29 21 -0.3 58 0.15 59 0.4 60 0.15 61 0.15 > 13 > 6 1 1 acceptor 1 1 donor 1 13 hydrophobe 1 14 hydrophobe 1 21 hydrophobe 3 15 17 18 hydrophobe > 21 > 0 > 3 > 0 > 0 > 0 > 1 > 1 > 000028D500000001 > 28.4874 > 30.448 > 10554248 39 16443351962556114486 10803635 8 18335979766771356797 11796584 16 18340205194330579050 11809386 21 18335135397638577707 12969540 114 15285359539521552944 13994607 96 11314300685747730411 14211702 104 18272093743240893406 14251740 79 18334016120571415971 14251751 18 18341898527799077044 14251757 5 18410854365455093227 14251764 30 18119814857449048027 14461889 52 18130496514576134264 14866123 147 18341055190508683443 14931854 50 18189033405442953095 15183329 4 18334858324797941606 15250474 111 18334290925495804866 20281389 69 11674886588838628644 20621476 30 18411421674542045470 220451 1 18263654987160378104 22288116 15 18337126634977070644 23379529 103 18123192565679921219 23402539 116 17676493800274619388 23428019 142 18040714800892651403 23466295 7 18264777726371795571 23559900 14 18271513265146402001 25122255 55 17703240528942794878 329604 57 18340209694986807124 373842 8 18199185084011145254 445580 160 18272660042999390758 484985 159 18412832404591382443 531348 171 17896314701786820797 5326457 24 18261951843464297906 6437827 68 18341047411136311846 70634741 139 18341620368853954804 9862886 166 18343301474355193700 > 426.3 17.07 4.05 1.35 21.05 2.66 0.01 7.09 4.19 -8.56 -0.56 0.98 0.07 -0.16 > 789.154 > 269.7 > 2 5 10 $$$$