@MOLECULE 49 53 1 SMALL USER_CHARGES @ATOM 1 C1 -0.2268 4.1049 -1.6783 C.3 1 noname 0.0100 2 C2 0.7502 2.9797 -1.7220 C.2 1 noname 0.0012 3 C3 0.3598 1.6007 -1.7546 C.2 1 noname 0.0201 4 C4 1.3790 0.6091 -1.7628 C.2 1 noname 0.0411 5 C5 2.7418 0.9550 -1.7532 C.2 1 noname -0.0161 6 C6 3.1170 2.3043 -1.7266 C.2 1 noname -0.0291 7 C7 2.1316 3.3034 -1.7053 C.2 1 noname -0.0502 8 N1 1.0608 -0.7021 -1.7785 N.2 1 noname -0.2006 9 C8 -0.2141 -1.1574 -1.7871 C.2 1 noname 0.0664 10 N2 -1.2492 -0.2481 -1.7909 N.3 1 noname -0.0981 11 C9 -0.9759 1.1056 -1.7773 C.2 1 noname 0.1098 12 O1 -1.9361 1.9160 -1.7926 O.2 1 noname -0.2698 13 C10 -2.5634 -0.6719 -1.7942 C.2 1 noname -0.0241 14 C11 -3.3025 -0.5288 -0.5945 C.2 1 noname -0.0293 15 C12 -4.6460 -0.9288 -0.5244 C.2 1 noname -0.0619 16 C13 -5.2593 -1.5055 -1.6466 C.2 1 noname -0.0571 17 C14 -4.5390 -1.6574 -2.8439 C.2 1 noname -0.0583 18 C15 -3.1958 -1.2232 -2.9477 C.2 1 noname -0.0251 19 C16 -2.5178 -1.3637 -4.2655 C.3 1 noname 0.0066 20 C17 -0.3369 -2.6402 -1.8121 C.3 1 noname 0.0728 21 N3 0.2727 -3.2407 -0.6646 N.3 1 noname 0.0160 22 C18 -0.2561 -3.3403 0.5771 C.2 1 noname -0.0422 23 N4 0.5615 -4.0159 1.4071 N.2 1 noname -0.2191 24 C19 1.6382 -4.3295 0.6725 C.2 1 noname 0.0227 25 C20 1.4773 -3.8315 -0.6136 C.2 1 noname 0.1225 26 N5 2.4464 -3.9762 -1.5533 N.2 1 noname -0.2462 27 C21 3.5974 -4.6281 -1.2321 C.2 1 noname 0.0499 28 N6 3.7655 -5.1516 0.0169 N.2 1 noname -0.2591 29 C22 2.8133 -5.0310 0.9841 C.2 1 noname 0.0723 30 N7 2.9911 -5.5801 2.1940 N.3 1 noname -0.1031 31 H1 -0.4451 4.3564 -0.6404 H 1 noname 0.0280 32 H2 0.1973 4.9740 -2.1812 H 1 noname 0.0280 33 H3 -1.1468 3.8071 -2.1812 H 1 noname 0.0280 34 H4 3.5063 0.1782 -1.7663 H 1 noname 0.0645 35 H5 4.1726 2.5760 -1.7226 H 1 noname 0.0623 36 H6 2.4442 4.3472 -1.6753 H 1 noname 0.0625 37 H7 -2.8291 -0.1035 0.2904 H 1 noname 0.0639 38 H8 -5.2108 -0.7922 0.3978 H 1 noname 0.0623 39 H9 -6.2964 -1.8357 -1.5882 H 1 noname 0.0622 40 H10 -5.0280 -2.1177 -3.7024 H 1 noname 0.0625 41 H11 -2.3967 -2.4211 -4.5008 H 1 noname 0.0280 42 H12 -3.1216 -0.8865 -5.0374 H 1 noname 0.0280 43 H13 -1.5388 -0.8865 -4.2231 H 1 noname 0.0280 44 H14 -1.3989 -2.8734 -1.7355 H 1 noname 0.0552 45 H15 0.2383 -2.9933 -2.6680 H 1 noname 0.0552 46 H16 -1.2209 -2.9277 0.8720 H 1 noname 0.1016 47 H17 4.3864 -4.7312 -1.9770 H 1 noname 0.1062 48 H18 3.9235 -5.7870 2.5226 H 1 noname 0.1258 49 H19 2.1927 -5.7870 2.7770 H 1 noname 0.1258 @BOND 1 1 2 1 2 2 3 2 3 3 4 1 4 4 5 2 5 5 6 1 6 6 7 2 7 2 7 1 8 4 8 1 9 8 9 2 10 9 10 1 11 10 11 1 12 3 11 1 13 11 12 2 14 10 13 1 15 13 14 2 16 14 15 1 17 15 16 2 18 16 17 1 19 17 18 2 20 13 18 1 21 18 19 1 22 9 20 1 23 20 21 1 24 21 22 1 25 22 23 2 26 23 24 1 27 24 25 2 28 21 25 1 29 25 26 1 30 26 27 2 31 27 28 1 32 28 29 2 33 24 29 1 34 29 30 1 35 1 31 1 36 1 32 1 37 1 33 1 38 5 34 1 39 6 35 1 40 7 36 1 41 14 37 1 42 15 38 1 43 16 39 1 44 17 40 1 45 19 41 1 46 19 42 1 47 19 43 1 48 20 44 1 49 20 45 1 50 22 46 1 51 27 47 1 52 30 48 1 53 30 49 1 @SUBSTRUCTURE 1 noname 1