@MOLECULE 59253360 49 51 1 SMALL USER_CHARGES @ATOM 1 O1 -1.8254 0.3031 2.2960 O.2 1 noname -0.2874 2 O2 -0.0477 2.9120 -1.9276 O.2 1 noname -0.2881 3 O3 -0.1997 3.0874 4.0550 O.3 1 noname -0.2138 4 O4 -2.2742 2.6025 4.7858 O.2 1 noname -0.2493 5 N1 0.5219 1.4001 -0.1219 N.3 1 noname -0.0536 6 N2 -1.5727 2.5882 1.5587 N.3 1 noname -0.0470 7 C1 1.3724 -0.7976 0.0079 C.3 1 noname -0.0232 8 C2 1.5830 0.5809 -0.7271 C.3 1 noname 0.0209 9 C3 0.3267 1.0374 1.2881 C.3 1 noname 0.0915 10 C4 0.7532 -0.4424 1.3702 C.3 1 noname -0.0242 11 C5 2.6192 -1.7170 0.1792 C.3 1 noname -0.0488 12 C6 3.0266 1.1765 -0.5460 C.3 1 noname -0.0367 13 C7 3.7746 -1.3669 -0.7995 C.3 1 noname -0.0529 14 C8 4.1639 0.1431 -0.7880 C.3 1 noname -0.0518 15 C9 -1.1304 1.2066 1.7829 C.2 1 noname 0.0579 16 C10 -0.2693 2.4951 -0.7702 C.2 1 noname 0.0551 17 C11 -1.4011 3.0640 0.1486 C.3 1 noname 0.0890 18 C12 -2.1118 3.3964 2.5807 C.3 1 noname 0.1036 19 C13 -1.3540 4.5932 0.1286 C.3 1 noname -0.0405 20 C14 -3.6300 3.2128 2.6287 C.3 1 noname -0.0277 21 C15 -1.5338 3.0082 3.8640 C.2 1 noname 0.1441 22 C16 -4.2357 3.6196 1.2839 C.3 1 noname -0.0541 23 C17 -5.7538 3.4361 1.3319 C.3 1 noname -0.0653 24 H1 0.6164 -1.3630 -0.5425 H 1 noname 0.0319 25 H2 1.4044 0.4561 -1.7906 H 1 noname 0.0475 26 H3 1.0078 1.6724 1.8621 H 1 noname 0.0569 27 H4 -0.1249 -1.0645 1.5435 H 1 noname 0.0291 28 H5 1.4654 -0.5521 2.1880 H 1 noname 0.0291 29 H6 2.3258 -2.7572 0.0378 H 1 noname 0.0270 30 H7 3.0000 -1.5380 1.1847 H 1 noname 0.0270 31 H8 3.1236 1.5958 0.4555 H 1 noname 0.0283 32 H9 3.1582 2.0311 -1.2097 H 1 noname 0.0283 33 H10 3.4962 -1.6627 -1.8109 H 1 noname 0.0267 34 H11 4.6495 -1.9756 -0.5708 H 1 noname 0.0267 35 H12 4.6888 0.3901 -1.7108 H 1 noname 0.0267 36 H13 4.8691 0.3032 0.0276 H 1 noname 0.0267 37 H14 -2.3437 2.8672 -0.3621 H 1 noname 0.0566 38 H15 -1.8784 4.4417 2.3784 H 1 noname 0.0580 39 H16 -1.2292 4.9394 -0.8974 H 1 noname 0.0251 40 H17 -2.2837 4.9907 0.5356 H 1 noname 0.0251 41 H18 -0.5155 4.9388 0.7333 H 1 noname 0.0251 42 H19 -4.0467 3.8376 3.4187 H 1 noname 0.0288 43 H20 -3.8633 2.1675 2.8310 H 1 noname 0.0288 44 H21 -4.0023 4.6649 1.0816 H 1 noname 0.0264 45 H22 -3.8190 2.9948 0.4938 H 1 noname 0.0264 46 H23 -6.1854 3.7259 0.3738 H 1 noname 0.0230 47 H24 -6.1705 4.0608 2.1219 H 1 noname 0.0230 48 H25 -5.9872 2.3907 1.5342 H 1 noname 0.0230 49 H26 0.2448 2.4674 4.6702 H 1 noname 0.2213 @BOND 1 1 15 2 2 2 16 2 3 3 21 1 4 3 49 1 5 4 21 2 6 5 8 1 7 5 9 1 8 5 16 1 9 6 15 1 10 6 17 1 11 6 18 1 12 7 8 1 13 7 10 1 14 7 11 1 15 7 24 1 16 8 12 1 17 8 25 1 18 9 10 1 19 9 15 1 20 9 26 1 21 10 27 1 22 10 28 1 23 11 13 1 24 11 29 1 25 11 30 1 26 12 14 1 27 12 31 1 28 12 32 1 29 13 14 1 30 13 33 1 31 13 34 1 32 14 35 1 33 14 36 1 34 16 17 1 35 17 19 1 36 17 37 1 37 18 20 1 38 18 21 1 39 18 38 1 40 19 39 1 41 19 40 1 42 19 41 1 43 20 22 1 44 20 42 1 45 20 43 1 46 22 23 1 47 22 44 1 48 22 45 1 49 23 46 1 50 23 47 1 51 23 48 1 @SUBSTRUCTURE 1 noname 1