@MOLECULE 50362936 46 50 1 SMALL USER_CHARGES @ATOM 1 O1 0.2276 2.2932 -1.3534 O.2 1 noname -0.2499 2 C1 0.6052 1.2542 -0.7700 C.2 1 noname 0.1387 3 N1 0.9190 0.0915 -1.3749 N.3 1 noname -0.0778 4 N2 0.7625 1.1218 0.5654 N.3 1 noname -0.0857 5 C2 1.2662 -0.7953 -0.4183 C.2 1 noname 0.0949 6 C3 0.7717 -0.1582 -2.7667 C.3 1 noname 0.0166 7 C4 1.1822 -0.1301 0.7957 C.2 1 noname 0.0848 8 N3 1.6039 -2.1193 -0.3977 N.2 1 noname -0.2002 9 C5 -0.6312 -0.7205 -3.0637 C.3 1 noname -0.0276 10 N4 1.4980 -0.7522 1.9598 N.2 1 noname -0.2043 11 C6 1.9101 -2.8031 0.7582 C.2 1 noname 0.0500 12 C7 -0.9080 -0.8113 -4.5967 C.3 1 noname -0.0492 13 C8 -0.8872 -2.0161 -2.2237 C.3 1 noname -0.0492 14 C9 1.8678 -2.0644 1.9852 C.2 1 noname 0.0377 15 C10 2.2586 -4.1956 0.6946 C.2 1 noname -0.0184 16 C11 -1.7694 -2.0498 -5.0007 C.3 1 noname -0.0530 17 C12 -0.5702 -3.3090 -2.9963 C.3 1 noname -0.0530 18 C13 1.6369 -5.0261 -0.3006 C.2 1 noname -0.0002 19 C14 3.2223 -4.7607 1.6082 C.2 1 noname -0.0184 20 C15 -1.3589 -3.4017 -4.3295 C.3 1 noname -0.0533 21 C16 2.0060 -6.3912 -0.3167 C.2 1 noname 0.0061 22 C17 3.5890 -6.1293 1.5923 C.2 1 noname -0.0256 23 C18 2.9382 -6.9015 0.5999 C.2 1 noname -0.0474 24 C19 1.6077 -7.4456 -1.1223 C.2 1 noname 0.0269 25 N5 3.0743 -8.2069 0.3405 N.3 1 noname -0.0147 26 N6 2.2994 -8.5077 -0.6592 N.2 1 noname -0.2949 27 H1 0.5963 1.8308 1.2653 H 1 noname 0.1401 28 H2 0.8499 0.8197 -3.2416 H 1 noname 0.0443 29 H3 1.5011 -0.9352 -2.9957 H 1 noname 0.0443 30 H4 -1.3826 -0.0087 -2.7218 H 1 noname 0.0316 31 H5 -1.5082 0.0642 -4.8442 H 1 noname 0.0270 32 H6 0.0642 -0.9565 -5.0676 H 1 noname 0.0270 33 H7 -0.1807 -1.9878 -1.3942 H 1 noname 0.0270 34 H8 -1.9588 -2.0461 -2.0261 H 1 noname 0.0270 35 H9 2.1200 -2.5060 2.9494 H 1 noname 0.0863 36 H10 -2.7741 -1.8364 -4.6358 H 1 noname 0.0267 37 H11 -1.5952 -2.1892 -6.0676 H 1 noname 0.0267 38 H12 0.4839 -3.2478 -3.2669 H 1 noname 0.0267 39 H13 -0.9259 -4.1285 -2.3717 H 1 noname 0.0267 40 H14 0.9131 -4.6356 -1.0159 H 1 noname 0.0637 41 H15 3.6986 -4.1196 2.3500 H 1 noname 0.0630 42 H16 -2.2972 -3.8915 -4.0693 H 1 noname 0.0266 43 H17 -0.6729 -3.8758 -5.0313 H 1 noname 0.0266 44 H18 4.3134 -6.5538 2.2874 H 1 noname 0.0643 45 H19 0.8974 -7.4406 -1.9490 H 1 noname 0.0863 46 H20 3.6699 -8.8636 0.8244 H 1 noname 0.1754 @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 5 8 1 8 5 7 2 9 6 9 1 10 7 10 1 11 8 11 2 12 9 12 1 13 9 13 1 14 10 14 2 15 11 15 1 16 11 14 1 17 12 16 1 18 13 17 1 19 15 18 2 20 15 19 1 21 16 20 1 22 17 20 1 23 18 21 1 24 19 22 2 25 21 23 2 26 21 24 1 27 22 23 1 28 23 25 1 29 24 26 2 30 25 26 1 31 4 27 1 32 6 28 1 33 6 29 1 34 9 30 1 35 12 31 1 36 12 32 1 37 13 33 1 38 13 34 1 39 14 35 1 40 16 36 1 41 16 37 1 42 17 38 1 43 17 39 1 44 18 40 1 45 19 41 1 46 20 42 1 47 20 43 1 48 22 44 1 49 24 45 1 50 25 46 1 @SUBSTRUCTURE 1 noname 1