@MOLECULE DB00820 48 53 1 SMALL USER_CHARGES @ATOM 1 O1 5.4705 -0.5215 -2.0289 O.2 1 noname -0.2887 2 C1 4.7631 0.5087 -2.0581 C.2 1 noname 0.0526 3 N1 5.2876 1.9121 -2.1676 N.3 1 noname -0.0602 4 C2 3.1996 0.5274 -1.9859 C.3 1 noname 0.0960 5 C3 4.7809 2.9076 -1.1926 C.3 1 noname 0.0796 6 C4 6.2251 2.2686 -3.1587 C.3 1 noname -0.0051 7 N2 2.7731 1.5117 -0.9167 N.3 1 noname -0.0476 8 C5 2.5402 -0.8811 -1.8467 C.3 1 noname -0.0009 9 C6 3.2244 2.9126 -1.1359 C.2 1 noname 0.0565 10 C7 2.4716 1.0496 0.4958 C.3 1 noname 0.0816 11 C8 1.4742 -0.8730 -0.7955 C.2 1 noname -0.0198 12 O2 2.4862 3.9144 -1.2536 O.2 1 noname -0.2885 13 C9 3.6083 0.6381 1.3620 C.2 1 noname -0.0442 14 C10 1.4699 -0.0339 0.3282 C.2 1 noname -0.0870 15 C11 0.2840 -1.5877 -0.7350 C.2 1 noname -0.0289 16 C12 3.8324 1.4293 2.5281 C.2 1 noname -0.0077 17 C13 4.4257 -0.4928 1.0454 C.2 1 noname -0.0497 18 N3 0.3986 -0.2606 1.1052 N.3 1 noname -0.0662 19 C14 -0.3420 -1.1980 0.4794 C.2 1 noname -0.0860 20 C15 -0.3157 -2.5237 -1.6325 C.2 1 noname -0.0394 21 C16 4.9307 1.0427 3.3583 C.2 1 noname 0.0333 22 C17 5.5147 -0.8626 1.8531 C.2 1 noname -0.0154 23 C18 -1.6088 -1.7174 0.8669 C.2 1 noname -0.0437 24 C19 -1.5866 -3.0423 -1.2512 C.2 1 noname -0.0540 25 O3 5.3466 1.5791 4.5430 O.3 1 noname -0.2449 26 C20 5.7323 -0.0559 2.9995 C.2 1 noname 0.0309 27 C21 -2.2247 -2.6379 -0.0326 C.2 1 noname -0.0511 28 C22 6.4844 0.7508 4.8759 C.3 1 noname 0.1587 29 O4 6.7312 -0.2640 3.8934 O.3 1 noname -0.2453 30 H1 2.8022 0.8959 -2.9316 H 1 noname 0.0572 31 H2 5.1380 2.5689 -0.2201 H 1 noname 0.0532 32 H3 5.0926 3.8776 -1.5800 H 1 noname 0.0532 33 H4 7.1418 2.6172 -2.6831 H 1 noname 0.0399 34 H5 6.4454 1.4002 -3.7795 H 1 noname 0.0399 35 H6 5.8127 3.0639 -3.7795 H 1 noname 0.0399 36 H7 2.0272 -1.0909 -2.7852 H 1 noname 0.0338 37 H8 3.3090 -1.5622 -1.4818 H 1 noname 0.0338 38 H9 2.1137 1.8966 1.0812 H 1 noname 0.0588 39 H10 3.1992 2.2825 2.7714 H 1 noname 0.0654 40 H11 4.2118 -1.0920 0.1604 H 1 noname 0.0627 41 H12 0.1906 0.1860 1.9869 H 1 noname 0.1525 42 H13 0.1709 -2.8264 -2.5597 H 1 noname 0.0629 43 H14 6.1469 -1.7159 1.6074 H 1 noname 0.0651 44 H15 -2.0828 -1.4255 1.8041 H 1 noname 0.0642 45 H16 -2.0801 -3.7621 -1.9042 H 1 noname 0.0622 46 H17 -3.2059 -3.0417 0.2170 H 1 noname 0.0623 47 H18 7.3554 1.4057 4.8558 H 1 noname 0.0892 48 H19 6.2204 0.2229 5.7923 H 1 noname 0.0892 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 4 8 1 8 5 9 1 9 7 10 1 10 7 9 1 11 8 11 1 12 9 12 2 13 10 13 1 14 10 14 1 15 11 15 1 16 11 14 2 17 13 16 2 18 13 17 1 19 14 18 1 20 15 19 2 21 15 20 1 22 16 21 1 23 17 22 2 24 18 19 1 25 19 23 1 26 20 24 2 27 21 25 1 28 21 26 2 29 22 26 1 30 23 27 2 31 24 27 1 32 25 28 1 33 26 29 1 34 28 29 1 35 4 30 1 36 5 31 1 37 5 32 1 38 6 33 1 39 6 34 1 40 6 35 1 41 8 36 1 42 8 37 1 43 10 38 1 44 16 39 1 45 17 40 1 46 18 41 1 47 20 42 1 48 22 43 1 49 23 44 1 50 24 45 1 51 27 46 1 52 28 47 1 53 28 48 1 @SUBSTRUCTURE 1 noname 1