6443665 -OEChem-09272321083D 75 78 0 1 0 0 0 0 0999 V2000 0.2903 1.7728 -0.5936 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3953 -1.2350 -0.8698 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2622 1.5196 2.9804 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6838 3.9251 2.3606 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1851 5.3005 0.3415 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0311 4.9544 -2.2794 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7069 -1.5432 2.7827 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4933 -3.5563 1.7892 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7417 -2.7331 -0.6745 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2893 0.8648 2.4665 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1944 0.1846 1.7292 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9486 -2.2330 -0.8874 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6007 1.0876 -3.0932 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2626 -0.5507 -3.3817 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4653 -2.5291 -1.3121 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.5035 -0.5220 0.3810 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0070 2.2688 0.7174 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0354 1.0748 1.6664 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0287 3.3427 1.1065 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0671 4.4562 0.0595 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2125 3.8871 -1.3528 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1805 2.7821 -1.6005 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2101 -0.8672 0.4996 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7208 -1.9809 1.4237 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7475 -0.6021 0.6811 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4259 0.4689 1.6829 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1641 -2.3581 1.0826 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3473 -2.5941 -0.4162 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7686 -1.4244 -1.2162 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0552 0.1021 1.2732 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7377 -1.2253 0.0383 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6736 -0.9440 0.2728 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3818 2.0972 -2.9487 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8243 -1.6700 -2.7206 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6885 -1.5554 -0.3609 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0761 -1.2362 -0.0883 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1337 -1.8101 -0.6865 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5407 -1.4726 -0.4068 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8806 -0.8319 0.7846 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5325 -1.7939 -1.3336 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2123 -0.5123 1.0493 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8641 -1.4744 -1.0688 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2041 -0.8337 0.1226 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0029 2.7042 0.7253 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0406 2.9370 1.1972 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1782 5.0940 0.1343 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2293 3.5003 -1.4917 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8405 3.1866 -1.5761 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7713 0.0618 0.6664 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0813 -2.8699 1.3590 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8625 -1.5931 1.4429 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8633 -3.5351 -0.7044 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3141 -0.4946 -1.0049 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2844 2.8064 -3.7762 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3641 1.6153 -2.9973 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0355 2.1077 2.9396 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2144 4.2900 2.2860 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2329 -2.5503 -2.9939 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8539 -1.8037 -3.0659 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9947 4.7680 0.2618 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1180 5.2770 -2.1911 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2336 -0.7278 2.8417 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8995 -4.2617 1.4805 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1729 -1.8880 -0.4611 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9013 -2.4084 -0.9532 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4479 0.6590 -3.9525 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3040 -0.7306 -4.3363 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3769 -0.2975 0.3392 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1468 -2.4716 -2.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0135 -2.6745 -1.3344 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1466 -0.5857 1.5468 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2850 -2.2918 -2.2679 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4723 -0.0182 1.9815 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6274 -1.7297 -1.7991 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0526 -0.8164 -0.3660 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 22 1 0 0 0 0 2 23 1 0 0 0 0 2 29 1 0 0 0 0 3 18 1 0 0 0 0 3 56 1 0 0 0 0 4 19 1 0 0 0 0 4 57 1 0 0 0 0 5 20 1 0 0 0 0 5 60 1 0 0 0 0 6 21 1 0 0 0 0 6 61 1 0 0 0 0 7 24 1 0 0 0 0 7 62 1 0 0 0 0 8 27 1 0 0 0 0 8 63 1 0 0 0 0 9 28 1 0 0 0 0 9 64 1 0 0 0 0 10 26 2 0 0 0 0 11 30 2 0 0 0 0 12 31 1 0 0 0 0 12 65 1 0 0 0 0 13 33 1 0 0 0 0 13 66 1 0 0 0 0 14 34 1 0 0 0 0 14 67 1 0 0 0 0 15 35 1 0 0 0 0 15 69 1 0 0 0 0 16 43 1 0 0 0 0 16 75 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 44 1 0 0 0 0 18 26 1 0 0 0 0 18 30 1 0 0 0 0 19 20 1 0 0 0 0 19 45 1 0 0 0 0 20 21 1 0 0 0 0 20 46 1 0 0 0 0 21 22 1 0 0 0 0 21 47 1 0 0 0 0 22 33 1 0 0 0 0 22 48 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 49 1 0 0 0 0 24 27 1 0 0 0 0 24 50 1 0 0 0 0 25 26 1 0 0 0 0 25 31 2 0 0 0 0 27 28 1 0 0 0 0 27 51 1 0 0 0 0 28 29 1 0 0 0 0 28 52 1 0 0 0 0 29 34 1 0 0 0 0 29 53 1 0 0 0 0 30 32 1 0 0 0 0 31 32 1 0 0 0 0 32 35 2 0 0 0 0 33 54 1 0 0 0 0 33 55 1 0 0 0 0 34 58 1 0 0 0 0 34 59 1 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 36 68 1 0 0 0 0 37 38 1 0 0 0 0 37 70 1 0 0 0 0 38 39 2 0 0 0 0 38 40 1 0 0 0 0 39 41 1 0 0 0 0 39 71 1 0 0 0 0 40 42 2 0 0 0 0 40 72 1 0 0 0 0 41 43 2 0 0 0 0 41 73 1 0 0 0 0 42 43 1 0 0 0 0 42 74 1 0 0 0 0 M END > 6443665 > 1 > 1 34 22 18 35 28 31 33 11 36 19 20 15 21 17 9 24 32 26 30 6 25 29 12 8 27 14 4 23 16 13 2 3 7 10 5 > 61 1 -0.56 10 -0.57 11 -0.57 12 -0.53 13 -0.68 14 -0.68 15 -0.53 16 -0.53 17 0.28 18 0.4 19 0.28 2 -0.56 20 0.28 21 0.28 22 0.28 23 0.42 24 0.28 25 -0.12 26 0.49 27 0.28 28 0.28 29 0.28 3 -0.68 30 0.49 31 0.08 32 0.01 33 0.28 34 0.28 35 0.08 36 -0.15 37 -0.18 38 0.03 39 -0.15 4 -0.68 40 -0.15 41 -0.15 42 -0.15 43 0.08 5 -0.68 56 0.4 57 0.4 6 -0.68 60 0.4 61 0.4 62 0.4 63 0.4 64 0.4 65 0.45 66 0.4 67 0.4 68 0.15 69 0.45 7 -0.68 70 0.15 71 0.15 72 0.15 73 0.15 74 0.15 75 0.45 8 -0.68 9 -0.68 > 8.6 > 29 1 1 acceptor 1 10 acceptor 1 11 acceptor 1 12 donor 1 13 acceptor 1 13 donor 1 14 acceptor 1 14 donor 1 15 donor 1 16 donor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 7 donor 1 8 acceptor 1 8 donor 1 9 acceptor 1 9 donor 6 1 17 19 20 21 22 rings 6 18 25 26 30 31 32 rings 6 2 23 24 27 28 29 rings 6 38 39 40 41 42 43 rings > 43 > 10 > 1 > 2 > 0 > 0 > 1 > 52 > 0062529100000001 > 143.516 > 147.307 > 102385 1 17905045107659033219 10554248 39 18128237065467892855 10721379 63 18265622163353723668 11115154 58 18410019818791675081 11331351 85 17989202612495614923 11399939 17 17771331256795367903 11421498 54 17459177491750148739 11828422 8 17626658655258724321 12166972 35 18413671322961841123 12422481 6 15195565684898265631 13617811 41 18271253733315797198 13782708 43 18263637520019541491 14068700 675 18272093768820403385 14675019 173 18409727335918850921 14918310 93 18341890818760003580 15336146 87 17458888419898951231 15439362 3 18119248608501560277 1813 80 18412825785144776962 18365409 1 17628936534372287297 21133665 82 17548135989132778256 21987440 362 17552629662151146384 2260408 40 18128235969386400177 23559900 14 18041278881013074427 27425 322 16482172633582113040 3103668 31 18198626528246727665 3388396 114 17824008713491102804 469060 322 18267314131607995562 5081480 168 18334846264724479917 5219985 9 18411135805597519762 70251023 43 18115302277076210170 > 791.01 16.67 5.4 2.84 39.48 8.69 0.87 -19.75 1.78 -7.52 0.79 -3.09 1.1 -1.01 > 1710.315 > 424.8 > 2 5 10 $$$$