@MOLECULE 68524696 49 51 1 SMALL USER_CHARGES @ATOM 1 O1 0.5171 2.2653 2.7815 O.2 1 noname -0.2874 2 O2 -0.5784 2.5560 -2.5109 O.2 1 noname -0.2881 3 O3 0.9856 4.9679 2.1363 O.3 1 noname -0.2138 4 O4 -0.3522 4.7067 3.9291 O.2 1 noname -0.2493 5 N1 0.3999 1.3331 -0.6552 N.3 1 noname -0.0536 6 N2 -0.9840 3.1188 1.1033 N.3 1 noname -0.0470 7 C1 2.4087 0.1629 -0.1722 C.3 1 noname -0.0232 8 C2 1.8487 1.3655 -1.0033 C.3 1 noname 0.0209 9 C3 0.2432 0.8796 0.7633 C.3 1 noname 0.0915 10 C4 1.5248 0.0718 1.0948 C.3 1 noname -0.0242 11 C5 3.8754 0.2046 0.3234 C.3 1 noname -0.0488 12 C6 2.6283 2.7150 -0.7750 C.3 1 noname -0.0367 13 C7 4.7579 1.1438 -0.5568 C.3 1 noname -0.0529 14 C8 4.1746 2.5803 -0.6878 C.3 1 noname -0.0518 15 C9 -0.0271 2.1180 1.6658 C.2 1 noname 0.0579 16 C10 -0.5695 2.2778 -1.2923 C.2 1 noname 0.0551 17 C11 -1.5703 2.8752 -0.2500 C.3 1 noname 0.0890 18 C12 -1.3279 4.2730 1.8365 C.3 1 noname 0.1036 19 C13 -2.1556 4.1797 -0.7946 C.3 1 noname -0.0405 20 C14 -2.5518 3.9789 2.7062 C.3 1 noname -0.0277 21 C15 -0.2072 4.6601 2.6885 C.2 1 noname 0.1441 22 C16 -3.7262 3.5731 1.8134 C.3 1 noname -0.0541 23 C17 -4.9502 3.2790 2.6831 C.3 1 noname -0.0653 24 H1 2.2606 -0.7473 -0.7508 H 1 noname 0.0319 25 H2 1.9466 1.1521 -2.0757 H 1 noname 0.0475 26 H3 -0.6086 0.1881 0.8642 H 1 noname 0.0569 27 H4 1.2604 -0.9695 1.2792 H 1 noname 0.0291 28 H5 2.0008 0.5123 1.9708 H 1 noname 0.0291 29 H6 3.8998 0.5474 1.3578 H 1 noname 0.0270 30 H7 4.2962 -0.8006 0.3476 H 1 noname 0.0270 31 H8 2.2547 3.2026 0.1254 H 1 noname 0.0283 32 H9 2.3747 3.4136 -1.5723 H 1 noname 0.0283 33 H10 4.8755 0.7075 -1.5487 H 1 noname 0.0267 34 H11 5.7699 1.1892 -0.1544 H 1 noname 0.0267 35 H12 4.5479 3.1998 0.1276 H 1 noname 0.0267 36 H13 4.6021 2.9779 -1.6083 H 1 noname 0.0267 37 H14 -2.3448 2.1210 -0.1106 H 1 noname 0.0566 38 H15 -1.5584 5.0857 1.1477 H 1 noname 0.0580 39 H16 -2.5831 4.0021 -1.7814 H 1 noname 0.0251 40 H17 -2.9337 4.5381 -0.1206 H 1 noname 0.0251 41 H18 -1.3669 4.9283 -0.8697 H 1 noname 0.0251 42 H19 -2.8177 4.8711 3.2730 H 1 noname 0.0288 43 H20 -2.3213 3.1661 3.3950 H 1 noname 0.0288 44 H21 -3.9568 4.3859 1.1246 H 1 noname 0.0264 45 H22 -3.4604 2.6809 1.2466 H 1 noname 0.0264 46 H23 -5.7869 2.9900 2.0471 H 1 noname 0.0230 47 H24 -5.2160 4.1713 3.2499 H 1 noname 0.0230 48 H25 -4.7197 2.4663 3.3719 H 1 noname 0.0230 49 H26 1.8134 4.8015 2.6337 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