@MOLECULE 71586801 54 53 1 SMALL USER_CHARGES @ATOM 1 O1 -0.2390 0.2570 -0.6060 O.3 1 noname -0.2058 2 O2 2.2992 -2.5437 -2.3744 O.3 1 noname -0.3956 3 O3 -2.3541 1.0190 -0.4722 O.2 1 noname -0.2530 4 C1 1.9341 -0.7681 -0.7870 C.3 1 noname 0.0173 5 C2 3.4351 -0.4765 -0.7326 C.3 1 noname -0.0432 6 C3 1.5719 -1.7825 0.2997 C.3 1 noname -0.0460 7 C4 1.1541 0.5276 -0.5556 C.3 1 noname 0.0642 8 C5 1.5753 -1.3411 -2.1595 C.3 1 noname 0.0510 9 C6 3.7972 0.5378 -1.8193 C.3 1 noname -0.0528 10 C7 1.9307 -1.2094 1.6722 C.3 1 noname -0.0647 11 C8 -0.6568 2.6174 -0.1830 C.3 1 noname 0.0448 12 C9 5.2982 0.8294 -1.7649 C.3 1 noname -0.0561 13 C10 -1.1767 3.1010 1.1723 C.3 1 noname -0.0411 14 C11 -1.1278 1.2573 -0.4277 C.2 1 noname 0.1417 15 C12 -1.1733 3.5423 -1.2869 C.3 1 noname -0.0439 16 C13 -0.6602 2.1761 2.2762 C.3 1 noname -0.0528 17 C14 5.6604 1.8438 -2.8516 C.3 1 noname -0.0654 18 C15 -1.1800 2.6597 3.6314 C.3 1 noname -0.0561 19 C16 -0.6534 3.0587 -2.6422 C.3 1 noname -0.0646 20 C17 -0.6636 1.7347 4.7354 C.3 1 noname -0.0654 21 H1 3.6907 -0.0683 0.2452 H 1 noname 0.0274 22 H2 3.9907 -1.3996 -0.8975 H 1 noname 0.0274 23 H3 0.5026 -1.9902 0.2609 H 1 noname 0.0271 24 H4 2.1276 -2.7056 0.1348 H 1 noname 0.0271 25 H5 1.4097 0.9358 0.4223 H 1 noname 0.0579 26 H6 1.4121 1.2503 -1.3297 H 1 noname 0.0579 27 H7 0.5060 -1.5489 -2.1983 H 1 noname 0.0570 28 H8 1.8333 -0.6185 -2.9337 H 1 noname 0.0570 29 H9 3.2416 1.4609 -1.6544 H 1 noname 0.0267 30 H10 3.5416 0.1296 -2.7971 H 1 noname 0.0267 31 H11 0.4331 2.6293 -0.1794 H 1 noname 0.0408 32 H12 1.6727 -1.9321 2.4463 H 1 noname 0.0231 33 H13 1.3750 -0.2863 1.8371 H 1 noname 0.0231 34 H14 3.0000 -1.0017 1.7109 H 1 noname 0.0231 35 H15 5.5538 1.2377 -0.7871 H 1 noname 0.0264 36 H16 5.8539 -0.0937 -1.9298 H 1 noname 0.0264 37 H17 -2.2666 3.0891 1.1686 H 1 noname 0.0275 38 H18 -0.8250 4.1164 1.3550 H 1 noname 0.0275 39 H19 -2.2632 3.5304 -1.2906 H 1 noname 0.0272 40 H20 -0.8216 4.5577 -1.1042 H 1 noname 0.0272 41 H21 -1.0118 1.1606 2.0935 H 1 noname 0.0267 42 H22 0.4297 2.1880 2.2798 H 1 noname 0.0267 43 H23 2.0694 -2.9107 -3.2535 H 1 noname 0.2100 44 H24 6.7297 2.0515 -2.8128 H 1 noname 0.0230 45 H25 5.1047 2.7669 -2.6867 H 1 noname 0.0230 46 H26 5.4048 1.4356 -3.8294 H 1 noname 0.0230 47 H27 -2.2700 2.6478 3.6278 H 1 noname 0.0264 48 H28 -0.8284 3.6751 3.8142 H 1 noname 0.0264 49 H29 -1.0214 3.7177 -3.4287 H 1 noname 0.0231 50 H30 -1.0051 2.0433 -2.8249 H 1 noname 0.0231 51 H31 0.4365 3.0706 -2.6386 H 1 noname 0.0231 52 H32 -1.0339 2.0793 5.7009 H 1 noname 0.0230 53 H33 -1.0152 0.7193 4.5527 H 1 noname 0.0230 54 H34 0.4264 1.7467 4.7390 H 1 noname 0.0230 @BOND 1 1 7 1 2 1 14 1 3 2 8 1 4 2 43 1 5 3 14 2 6 4 5 1 7 4 6 1 8 4 7 1 9 4 8 1 10 5 9 1 11 5 21 1 12 5 22 1 13 6 10 1 14 6 23 1 15 6 24 1 16 7 25 1 17 7 26 1 18 8 27 1 19 8 28 1 20 9 12 1 21 9 29 1 22 9 30 1 23 10 32 1 24 10 33 1 25 10 34 1 26 11 13 1 27 11 14 1 28 11 15 1 29 11 31 1 30 12 17 1 31 12 35 1 32 12 36 1 33 13 16 1 34 13 37 1 35 13 38 1 36 15 19 1 37 15 39 1 38 15 40 1 39 16 18 1 40 16 41 1 41 16 42 1 42 17 44 1 43 17 45 1 44 17 46 1 45 18 20 1 46 18 47 1 47 18 48 1 48 19 49 1 49 19 50 1 50 19 51 1 51 20 52 1 52 20 53 1 53 20 54 1 @SUBSTRUCTURE 1 noname 1