@MOLECULE 136475 48 53 1 SMALL USER_CHARGES @ATOM 1 O1 -1.2357 -4.1532 1.5802 O.2 1 noname -0.2289 2 C1 -0.4368 -4.3735 0.6444 C.2 1 noname 0.1415 3 O2 0.5634 -5.3803 0.5549 O.3 1 noname -0.1843 4 N1 -0.3075 -3.6785 -0.5884 N.3 1 noname -0.0672 5 C2 0.2875 -5.9155 -0.7379 C.3 1 noname 0.0800 6 C3 -0.2611 -2.2787 -0.6621 C.2 1 noname 0.0804 7 C4 -0.1220 -4.6983 -1.5930 C.3 1 noname 0.0921 8 N2 -0.7293 -1.5286 0.3923 N.2 1 noname -0.1906 9 C5 0.3161 -1.5688 -1.7644 C.2 1 noname 0.0221 10 C6 0.7700 -4.3634 -2.7355 C.2 1 noname 0.0125 11 C7 -0.6156 -0.1632 0.4071 C.2 1 noname 0.0195 12 C8 0.4559 -0.1679 -1.7232 C.2 1 noname -0.0349 13 N3 0.1341 -4.1212 -3.9406 N.2 1 noname -0.2439 14 C9 2.1686 -4.0721 -2.5942 C.2 1 noname -0.0161 15 N4 -0.0143 0.4726 -0.6225 N.3 1 noname -0.0583 16 C10 -1.0296 0.7957 1.3249 C.2 1 noname 0.0612 17 C11 0.7262 -3.5347 -5.0384 C.2 1 noname -0.0003 18 C12 2.8024 -3.4467 -3.7054 C.2 1 noname -0.0386 19 N5 0.0105 1.7472 -0.4159 N.2 1 noname -0.2970 20 C13 -1.7305 0.5867 2.5496 C.2 1 noname -0.0157 21 C14 -0.5982 2.0097 0.7517 C.2 1 noname 0.0444 22 C15 2.0936 -3.1610 -4.9103 C.2 1 noname -0.0262 23 C16 -2.0815 1.7220 3.3592 C.2 1 noname -0.0226 24 C17 -2.0568 -0.7561 2.9283 C.2 1 noname -0.0226 25 C18 -2.7462 1.5197 4.5798 C.2 1 noname -0.0105 26 C19 -2.7153 -0.9742 4.1408 C.2 1 noname -0.0105 27 C20 -3.0425 0.1686 4.9359 C.2 1 noname -0.0068 28 C21 -3.8942 -0.0871 6.0233 C.2 1 noname 0.0894 29 N6 -4.1215 -1.3106 6.5448 N.2 1 noname -0.2830 30 N7 -4.8052 0.7868 6.4849 N.2 1 noname -0.1855 31 N8 -5.2598 -1.2411 7.1356 N.3 1 noname -0.0100 32 C22 -5.7016 0.0239 7.1154 C.2 1 noname -0.0112 33 H1 1.2296 -6.3124 -1.1161 H 1 noname 0.0594 34 H2 -0.5741 -6.5731 -0.6233 H 1 noname 0.0594 35 H3 -1.0341 -4.8109 -2.1791 H 1 noname 0.0569 36 H4 0.6551 -2.1045 -2.6510 H 1 noname 0.0670 37 H5 0.9177 0.4078 -2.5253 H 1 noname 0.0815 38 H6 2.7224 -4.3142 -1.6872 H 1 noname 0.0642 39 H7 0.1498 -3.3763 -5.9499 H 1 noname 0.0839 40 H8 3.8567 -3.1798 -3.6317 H 1 noname 0.0623 41 H9 -0.7188 3.0147 1.1563 H 1 noname 0.0864 42 H10 2.5977 -2.6564 -5.7345 H 1 noname 0.0638 43 H11 -1.8432 2.7387 3.0469 H 1 noname 0.0629 44 H12 -1.8051 -1.6080 2.2967 H 1 noname 0.0629 45 H13 -3.0167 2.3635 5.2147 H 1 noname 0.0630 46 H14 -2.9624 -1.9892 4.4520 H 1 noname 0.0630 47 H15 -5.7250 -2.0393 7.5437 H 1 noname 0.1766 48 H16 -6.6401 0.3759 7.5434 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