@MOLECULE 50089243 46 49 1 SMALL USER_CHARGES @ATOM 1 O1 8.0542 -0.5428 0.8706 O.3 1 noname -0.3930 2 C1 7.1452 0.5453 0.7921 C.3 1 noname 0.0542 3 C2 7.1403 1.1157 -0.6614 C.3 1 noname -0.0255 4 C3 5.7879 0.1361 1.4402 C.3 1 noname -0.0255 5 C4 5.7972 1.7415 -1.1004 C.3 1 noname -0.0348 6 C5 4.6345 -0.1427 0.4365 C.3 1 noname -0.0348 7 C6 4.4805 0.9332 -0.6880 C.3 1 noname 0.0144 8 N1 3.4035 1.7603 -0.2287 N.3 1 noname -0.0661 9 C7 2.9795 2.7518 -1.0001 C.2 1 noname 0.0982 10 N2 3.5672 3.9509 -0.7686 N.2 1 noname -0.1940 11 N3 2.1623 2.5434 -2.0700 N.2 1 noname -0.2268 12 C8 3.3680 4.9326 -1.6543 C.2 1 noname 0.0500 13 C9 1.9118 3.5106 -2.9829 C.2 1 noname 0.0245 14 N4 3.9649 6.1322 -1.4385 N.2 1 noname -0.2218 15 C10 2.5264 4.7650 -2.7972 C.2 1 noname -0.0248 16 C11 3.7364 7.2027 -2.2497 C.2 1 noname 0.0383 17 C12 2.2936 5.8526 -3.6748 C.2 1 noname -0.0211 18 N5 4.3029 8.3528 -1.8179 N.3 1 noname -0.0973 19 C13 2.8951 7.1011 -3.3956 C.2 1 noname -0.0244 20 C14 5.6354 8.7206 -2.1271 C.3 1 noname 0.0045 21 C15 3.6583 9.1605 -0.8452 C.3 1 noname 0.0045 22 C16 5.9487 9.8774 -1.1738 C.3 1 noname -0.0387 23 C17 4.5967 10.3452 -0.6290 C.3 1 noname -0.0387 24 H1 8.2270 -0.7496 1.7920 H 1 noname 0.2104 25 H2 7.5365 1.3457 1.4200 H 1 noname 0.0600 26 H3 7.8579 1.9362 -0.6624 H 1 noname 0.0293 27 H4 7.2909 0.2592 -1.3186 H 1 noname 0.0293 28 H5 5.9759 -0.8145 1.9392 H 1 noname 0.0293 29 H6 5.4669 1.0017 2.0197 H 1 noname 0.0293 30 H7 5.7475 2.6910 -0.5674 H 1 noname 0.0283 31 H8 5.8296 1.7292 -2.1899 H 1 noname 0.0283 32 H9 4.9063 -1.0675 -0.0723 H 1 noname 0.0283 33 H10 3.7173 -0.0927 1.0233 H 1 noname 0.0283 34 H11 4.1640 0.4835 -1.6291 H 1 noname 0.0469 35 H12 2.9333 1.6418 0.6573 H 1 noname 0.1315 36 H13 1.2513 3.2914 -3.8217 H 1 noname 0.0848 37 H14 1.6599 5.7304 -4.5532 H 1 noname 0.0631 38 H15 2.7158 7.9588 -4.0439 H 1 noname 0.0656 39 H16 6.2619 7.8673 -1.8671 H 1 noname 0.0435 40 H17 5.6246 9.0972 -3.1500 H 1 noname 0.0435 41 H18 2.7364 9.5207 -1.3018 H 1 noname 0.0435 42 H19 3.6186 8.5714 0.0711 H 1 noname 0.0435 43 H20 6.5169 9.4699 -0.3376 H 1 noname 0.0280 44 H21 6.3628 10.6913 -1.7689 H 1 noname 0.0280 45 H22 4.2485 11.1636 -1.2592 H 1 noname 0.0280 46 H23 4.7032 10.4923 0.4458 H 1 noname 0.0280 @BOND 1 2 1 1 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 7 5 1 7 6 7 1 8 7 8 1 9 8 9 1 10 9 10 2 11 9 11 1 12 10 12 1 13 11 13 2 14 12 14 2 15 12 15 1 16 13 15 1 17 14 16 1 18 15 17 2 19 16 18 1 20 16 19 2 21 17 19 1 22 18 20 1 23 18 21 1 24 20 22 1 25 21 23 1 26 22 23 1 27 1 24 1 28 2 25 1 29 3 26 1 30 3 27 1 31 4 28 1 32 4 29 1 33 5 30 1 34 5 31 1 35 6 32 1 36 6 33 1 37 7 34 1 38 8 35 1 39 13 36 1 40 17 37 1 41 19 38 1 42 20 39 1 43 20 40 1 44 21 41 1 45 21 42 1 46 22 43 1 47 22 44 1 48 23 45 1 49 23 46 1 @SUBSTRUCTURE 1 noname 1