71298179 -OEChem-04162412133D 72 74 0 1 0 0 0 0 0999 V2000 2.2830 -0.1767 -0.7539 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0247 -1.9539 0.9612 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4163 1.2051 0.7479 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6446 0.1490 0.1554 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6053 1.3493 1.0222 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9292 -0.0691 0.5824 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7333 -2.9390 2.2032 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5890 -0.2280 -2.4117 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2608 2.1140 -2.1173 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7186 3.5274 -0.2862 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2087 2.2567 -1.6632 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8495 2.0835 -2.8303 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6965 -0.2873 -1.6509 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0545 1.8159 3.5670 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0569 -0.4319 2.5996 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6171 -4.4497 -1.8343 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3426 -3.0139 -0.1516 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5084 -0.7474 0.3027 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2339 0.0834 0.4821 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1583 -2.1903 -0.0699 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7632 -0.6200 1.4107 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1427 -2.7779 0.9150 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5676 0.2362 -0.2886 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3322 0.8211 -1.4783 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6601 1.4260 -1.0235 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1055 0.1044 1.4637 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4542 2.3829 0.1512 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6674 1.6784 1.2619 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9065 0.8152 0.1259 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1692 1.2598 -1.3146 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.5743 1.8451 -1.4526 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.6228 0.9018 -0.8619 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.2327 0.5262 0.5720 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3577 2.6058 2.4311 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1971 -0.4789 1.1909 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4676 -4.0759 -1.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8107 -4.7475 -0.9263 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0711 -0.7521 1.2476 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2062 0.2683 -0.5049 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6992 -2.1753 -1.0682 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3710 -0.6543 2.4354 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1687 -3.7702 0.5689 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0926 -0.6457 0.1029 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7258 1.5655 -2.0069 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3501 0.6235 -0.7343 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9737 1.1195 1.8554 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7934 -0.4447 2.1174 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4204 2.7465 0.5170 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2338 0.8120 1.6290 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8633 1.6960 0.7817 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0226 0.4294 -2.0147 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6197 2.8172 -0.9460 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0925 -2.8364 0.5107 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6132 1.3680 -0.8958 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2004 1.4276 1.1985 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9965 1.1991 1.8997 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4971 3.2494 2.2212 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2251 3.2244 2.6819 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2525 -3.6559 2.6505 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9868 -1.5007 0.8587 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2348 -0.2235 0.9544 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1210 -0.9076 -1.9636 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0962 2.4964 -1.7987 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8050 3.2512 -0.4700 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3165 3.0064 -1.0534 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7503 2.4448 -2.8902 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8805 -0.7969 -1.5123 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5955 -4.0490 -1.2298 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8382 -5.6231 -1.5805 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9876 -5.0706 0.1035 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8636 2.4267 4.2990 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6828 -1.0760 2.9721 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 23 1 0 0 0 0 2 21 1 0 0 0 0 2 22 1 0 0 0 0 3 23 1 0 0 0 0 3 28 1 0 0 0 0 4 26 1 0 0 0 0 4 29 1 0 0 0 0 5 19 1 0 0 0 0 5 56 1 0 0 0 0 6 29 1 0 0 0 0 6 33 1 0 0 0 0 7 22 1 0 0 0 0 7 59 1 0 0 0 0 8 24 1 0 0 0 0 8 62 1 0 0 0 0 9 25 1 0 0 0 0 9 63 1 0 0 0 0 10 27 1 0 0 0 0 10 64 1 0 0 0 0 11 30 1 0 0 0 0 11 65 1 0 0 0 0 12 31 1 0 0 0 0 12 66 1 0 0 0 0 13 32 1 0 0 0 0 13 67 1 0 0 0 0 14 34 1 0 0 0 0 14 71 1 0 0 0 0 15 35 1 0 0 0 0 15 72 1 0 0 0 0 16 36 2 0 0 0 0 17 20 1 0 0 0 0 17 36 1 0 0 0 0 17 53 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 38 1 0 0 0 0 19 21 1 0 0 0 0 19 39 1 0 0 0 0 20 22 1 0 0 0 0 20 40 1 0 0 0 0 21 26 1 0 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 23 24 1 0 0 0 0 23 43 1 0 0 0 0 24 25 1 0 0 0 0 24 44 1 0 0 0 0 25 27 1 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 27 28 1 0 0 0 0 27 48 1 0 0 0 0 28 34 1 0 0 0 0 28 49 1 0 0 0 0 29 30 1 0 0 0 0 29 50 1 0 0 0 0 30 31 1 0 0 0 0 30 51 1 0 0 0 0 31 32 1 0 0 0 0 31 52 1 0 0 0 0 32 33 1 0 0 0 0 32 54 1 0 0 0 0 33 35 1 0 0 0 0 33 55 1 0 0 0 0 34 57 1 0 0 0 0 34 58 1 0 0 0 0 35 60 1 0 0 0 0 35 61 1 0 0 0 0 36 37 1 0 0 0 0 37 68 1 0 0 0 0 37 69 1 0 0 0 0 37 70 1 0 0 0 0 M END > 71298179 > 1.2 > 1 41 44 25 13 15 58 26 54 38 47 10 14 57 9 6 40 51 49 33 45 21 46 24 18 43 59 22 53 50 35 19 23 27 32 48 4 36 42 17 11 16 7 31 29 34 39 55 28 8 30 12 56 5 20 37 52 2 3 > 48 1 -0.56 10 -0.68 11 -0.68 12 -0.68 13 -0.68 14 -0.68 15 -0.68 16 -0.57 17 -0.73 18 0.28 19 0.28 2 -0.56 20 0.3 21 0.28 22 0.56 23 0.56 24 0.28 25 0.28 26 0.28 27 0.28 28 0.28 29 0.56 3 -0.56 30 0.28 31 0.28 32 0.28 33 0.28 34 0.28 35 0.28 36 0.57 37 0.06 4 -0.56 5 -0.68 53 0.37 56 0.4 59 0.4 6 -0.56 62 0.4 63 0.4 64 0.4 65 0.4 66 0.4 67 0.4 7 -0.68 71 0.4 72 0.4 8 -0.68 9 -0.68 > 12.6 > 30 1 1 acceptor 1 10 acceptor 1 10 donor 1 11 acceptor 1 11 donor 1 12 acceptor 1 12 donor 1 13 acceptor 1 13 donor 1 14 acceptor 1 14 donor 1 15 acceptor 1 15 donor 1 16 acceptor 1 17 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 1 7 donor 1 8 acceptor 1 8 donor 1 9 acceptor 1 9 donor 6 2 18 19 20 21 22 rings 6 3 23 24 25 27 28 rings 6 6 29 30 31 32 33 rings > 37 > 14 > 1 > 0 > 0 > 0 > 1 > 2 > 043FEC8300000001 > 100.8506 > 152.481 > 11093857 51 18336280010992281516 11135926 11 18273496762721276303 11331351 85 16979570356743104082 11796584 16 13398636043405895261 12730499 353 18412272730669404946 131258 43 17699579039876278246 13540713 4 18043273325716854083 13773456 73 17894624833839531315 13911987 19 18341623671325356208 14068700 686 18261954051162235357 14294032 229 18188494700184109563 15183329 4 16487256569390685765 173720 79 17313094272107144001 17909252 39 18197777696093963602 19304144 158 18261662723514554325 20554085 129 18342733049141169482 21033648 29 18127691746018131072 21304303 282 17626069269844613118 21968339 14 18271521997214957622 22149856 69 17969807228210062361 23522609 53 17417269658198097369 23559900 14 17461429223392950883 376196 1 18336543910757400082 44317340 157 18338520721105222029 45266715 3 17847056710592046928 46194498 28 18265054630870846495 6669772 16 18130494314888467250 > 662.55 18.39 4.65 2.55 25.86 6.13 0.56 -12.56 -3.95 -8.84 -1.16 -0.08 -1.07 3.69 > 1364.653 > 370.3 > 2 5 10 $$$$