70167613 -OEChem-04242421173D 68 71 0 0 0 0 0 0 0999 V2000 5.3566 -0.8478 0.0895 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5539 0.9741 -1.1202 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8273 1.3806 0.1964 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1358 -1.3048 -0.2488 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6105 3.2031 -0.2533 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5049 1.1360 0.5175 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8001 2.5901 0.4132 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.0631 2.2625 0.0656 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5166 1.0326 0.4001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0925 -0.3139 0.8353 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2080 2.1666 0.1178 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8333 2.7153 -0.2011 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9805 0.6113 0.3372 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2804 -2.6083 0.2374 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6330 2.2750 0.1925 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1703 1.1795 0.0774 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1023 3.3057 -0.4735 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2472 -3.6473 -0.8840 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2242 2.5716 -0.3407 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2178 3.2015 1.0558 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4373 1.4536 -0.5975 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6986 -5.0014 -0.3975 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3838 0.3770 0.2236 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6067 3.3068 1.1290 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8262 1.5587 -0.5243 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4109 2.4854 0.3390 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8221 0.5722 0.7097 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2320 -5.9039 0.1174 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0473 -5.3512 -0.4622 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6138 0.4907 -0.5900 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1860 -7.1561 0.5677 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4655 -6.6033 -0.0117 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5347 -7.5058 0.5031 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8434 1.8546 -1.2255 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7740 1.8565 -0.2940 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2591 1.6827 -0.5007 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7335 -0.6423 1.6637 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9227 -0.2676 1.2485 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8678 -0.4180 0.6555 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4812 -1.0107 -1.0053 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2960 -2.5509 0.6501 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3825 -2.9338 1.0492 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1478 4.3373 -0.8044 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7662 -3.7272 -1.2992 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8876 -3.3303 -1.7179 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1695 3.0331 -0.6029 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6056 3.8484 1.6798 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0033 0.7349 -1.2880 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0488 4.0329 1.8065 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3808 0.8916 -1.1690 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4278 2.1334 0.6821 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7188 -0.4292 1.1414 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3436 1.2016 1.4386 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2852 -5.6421 0.1746 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7821 -4.6559 -0.8595 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5844 0.0237 -0.3872 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0898 -0.1518 -1.3075 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1542 3.2868 1.0642 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5384 -7.8587 0.9691 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5157 -6.8756 -0.0614 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8603 -8.4807 0.8539 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8998 2.3223 -1.5233 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3591 2.5278 -0.5333 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4625 1.7518 -2.1224 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1673 3.0288 0.7233 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0910 0.6345 -0.7600 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0645 1.7633 0.2328 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5213 2.2456 -1.4000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 2 0 0 0 0 2 35 2 0 0 0 0 3 9 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 4 10 1 0 0 0 0 4 14 1 0 0 0 0 4 40 1 0 0 0 0 5 11 1 0 0 0 0 5 12 2 0 0 0 0 6 23 1 0 0 0 0 6 27 1 0 0 0 0 6 51 1 0 0 0 0 7 26 1 0 0 0 0 7 35 1 0 0 0 0 7 58 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 8 65 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 15 1 0 0 0 0 12 17 1 0 0 0 0 13 16 2 0 0 0 0 13 39 1 0 0 0 0 14 18 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 20 2 0 0 0 0 15 21 1 0 0 0 0 16 19 1 0 0 0 0 16 23 1 0 0 0 0 17 19 2 0 0 0 0 17 43 1 0 0 0 0 18 22 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 46 1 0 0 0 0 20 24 1 0 0 0 0 20 47 1 0 0 0 0 21 25 2 0 0 0 0 21 48 1 0 0 0 0 22 28 2 0 0 0 0 22 29 1 0 0 0 0 24 26 2 0 0 0 0 24 49 1 0 0 0 0 25 26 1 0 0 0 0 25 50 1 0 0 0 0 27 30 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 28 31 1 0 0 0 0 28 54 1 0 0 0 0 29 32 2 0 0 0 0 29 55 1 0 0 0 0 30 34 1 0 0 0 0 30 56 1 0 0 0 0 30 57 1 0 0 0 0 31 33 2 0 0 0 0 31 59 1 0 0 0 0 32 33 1 0 0 0 0 32 60 1 0 0 0 0 33 61 1 0 0 0 0 34 62 1 0 0 0 0 34 63 1 0 0 0 0 34 64 1 0 0 0 0 36 66 1 0 0 0 0 36 67 1 0 0 0 0 36 68 1 0 0 0 0 M END > 70167613 > 1.2 > 1 42 43 21 29 34 18 5 28 25 22 20 30 16 24 37 15 4 17 27 47 40 45 39 31 44 19 32 38 8 36 13 2 11 6 7 10 41 46 23 35 3 33 26 9 12 14 > 50 1 -0.57 10 0.45 11 0.17 12 0.14 13 -0.18 14 0.27 15 0.05 16 0.01 17 -0.11 18 0.14 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.14 23 0.62 24 -0.15 25 -0.15 26 0.12 27 0.3 28 -0.15 29 -0.15 3 0.33 31 -0.15 32 -0.15 33 -0.15 35 0.69 36 0.3 39 0.15 4 -0.9 40 0.36 43 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.57 50 0.15 51 0.37 54 0.15 55 0.15 58 0.37 59 0.15 6 -0.73 60 0.15 61 0.15 65 0.37 7 -0.55 8 -0.73 9 -0.33 > 13 > 13 1 1 acceptor 1 2 acceptor 1 34 hydrophobe 1 4 cation 1 4 donor 1 6 donor 1 7 donor 1 8 donor 3 3 5 12 cation 5 3 5 9 11 12 rings 6 15 20 21 24 25 26 rings 6 22 28 29 31 32 33 rings 6 3 12 13 16 17 19 rings > 36 > 0 > 0 > 0 > 0 > 0 > 1 > 6 > 042EAC3D00000001 > 77.1803 > 66.135 > 10050765 1 18122906693058100184 102385 1 17906171003344586112 10319688 140 18194119608825369211 10940486 97 18262243330463729388 11062273 19 17687173198006801580 11135926 11 18338508661222729109 11136131 41 18264485079911523611 11719270 70 18339073801139966257 11991303 11 18187931723922580822 13540713 5 17971469848563182772 1361 2 18267585715280200770 13692114 37 18341038701453773529 15131766 46 15287643303352437132 15347591 1 18194682799614119776 15890870 6 18411135836432034445 16090146 7 18271540723125123896 16993438 75 18190462860806148747 18365409 1 18410294756685528742 18681886 176 18408879646329382040 19319366 153 18342449302053003469 20028762 73 18271804571165589733 21136928 87 18336263419624287891 22956985 138 17689711965601654179 335352 9 18408325484575224380 3383291 50 18411983563754368816 3534868 343 17036699297126360612 4017518 198 18409733932582701862 44426701 170 18055906843897162655 59520757 100 18337677511735718358 6679774 75 18337091394222450131 6691757 9 18343030995159815288 6700243 42 15972449509464013887 > 699.24 20.22 11.22 0.9 11.5 37.27 0.01 -25.66 4.2 -13.79 -1.07 0.08 -0.18 -0.79 > 1496.275 > 388.1 > 2 5 10 $$$$