@MOLECULE 136438 48 53 1 SMALL USER_CHARGES @ATOM 1 O1 -1.6747 -4.1799 1.3060 O.2 1 noname -0.2289 2 C1 -0.6650 -4.3709 0.5943 C.2 1 noname 0.1415 3 O2 0.2634 -5.4471 0.6738 O.3 1 noname -0.1843 4 N1 -0.1891 -3.5597 -0.4755 N.3 1 noname -0.0672 5 C2 0.9674 -5.4802 -0.5783 C.3 1 noname 0.0800 6 C3 -0.1195 -2.1927 -0.3657 C.2 1 noname 0.0804 7 C4 0.3664 -4.3897 -1.4875 C.3 1 noname 0.0921 8 N2 -1.1075 -1.5976 0.3710 N.2 1 noname -0.1906 9 C5 0.9331 -1.3904 -0.9101 C.2 1 noname 0.0221 10 C6 -0.6216 -4.8646 -2.5046 C.2 1 noname 0.0125 11 C7 -1.0921 -0.2668 0.6232 C.2 1 noname 0.0195 12 C8 0.9181 -0.0007 -0.6337 C.2 1 noname -0.0349 13 N3 -0.4425 -4.5026 -3.8301 N.2 1 noname -0.2439 14 C9 -1.7714 -5.6485 -2.1482 C.2 1 noname -0.0161 15 N4 -0.0981 0.4981 0.1305 N.3 1 noname -0.0583 16 C10 -1.9708 0.5210 1.3581 C.2 1 noname 0.0612 17 C11 -1.2996 -4.8342 -4.8611 C.2 1 noname -0.0003 18 C12 -2.6728 -6.0077 -3.1801 C.2 1 noname -0.0386 19 N5 -0.2866 1.7231 0.4953 N.2 1 noname -0.2970 20 C13 -3.1491 0.1038 2.0529 C.2 1 noname -0.0157 21 C14 -1.4059 1.8052 1.2406 C.2 1 noname 0.0444 22 C15 -2.4493 -5.6074 -4.5270 C.2 1 noname -0.0262 23 C16 -3.9278 1.0878 2.7546 C.2 1 noname -0.0226 24 C17 -3.5131 -1.2826 2.0227 C.2 1 noname -0.0226 25 C18 -5.1015 0.6936 3.4169 C.2 1 noname -0.0105 26 C19 -4.6785 -1.6907 2.6733 C.2 1 noname -0.0105 27 C20 -5.4433 -0.6920 3.3529 C.2 1 noname -0.0068 28 C21 -6.4718 -1.1882 4.1733 C.2 1 noname 0.0894 29 N6 -6.9841 -2.4340 4.0887 N.2 1 noname -0.2830 30 N7 -6.8681 -0.6037 5.3178 N.2 1 noname -0.1855 31 N8 -7.4956 -2.6876 5.2391 N.3 1 noname -0.0100 32 C22 -7.4391 -1.5918 6.0086 C.2 1 noname -0.0112 33 H1 1.9972 -5.2055 -0.3499 H 1 noname 0.0594 34 H2 0.7477 -6.4524 -1.0195 H 1 noname 0.0594 35 H3 1.0518 -3.8547 -2.1449 H 1 noname 0.0569 36 H4 1.7252 -1.8262 -1.5191 H 1 noname 0.0670 37 H5 1.6832 0.6802 -1.0065 H 1 noname 0.0815 38 H6 -1.9553 -5.9629 -1.1209 H 1 noname 0.0642 39 H7 -1.0818 -4.5055 -5.8773 H 1 noname 0.0839 40 H8 -3.5528 -6.6017 -2.9337 H 1 noname 0.0623 41 H9 -1.7830 2.7344 1.6676 H 1 noname 0.0864 42 H10 -3.1592 -5.8933 -5.3031 H 1 noname 0.0638 43 H11 -3.6277 2.1352 2.7846 H 1 noname 0.0629 44 H12 -2.9050 -2.0250 1.5059 H 1 noname 0.0629 45 H13 -5.7125 1.4218 3.9503 H 1 noname 0.0630 46 H14 -4.9769 -2.7388 2.6518 H 1 noname 0.0630 47 H15 -7.8749 -3.5885 5.4933 H 1 noname 0.1766 48 H16 -7.8003 -1.5162 7.0343 H 1 noname 0.1028 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 7 4 1 7 5 7 1 8 6 8 2 9 6 9 1 10 7 10 1 11 8 11 1 12 9 12 2 13 10 13 2 14 10 14 1 15 11 15 1 16 11 16 2 17 12 15 1 18 13 17 1 19 14 18 2 20 15 19 1 21 16 20 1 22 16 21 1 23 17 22 2 24 18 22 1 25 19 21 2 26 20 23 2 27 20 24 1 28 23 25 1 29 24 26 2 30 25 27 2 31 26 27 1 32 27 28 1 33 28 29 2 34 28 30 1 35 29 31 1 36 30 32 2 37 31 32 1 38 5 33 1 39 5 34 1 40 7 35 1 41 9 36 1 42 12 37 1 43 14 38 1 44 17 39 1 45 18 40 1 46 21 41 1 47 22 42 1 48 23 43 1 49 24 44 1 50 25 45 1 51 26 46 1 52 31 47 1 53 32 48 1 @SUBSTRUCTURE 1 noname 1