@MOLECULE 111729 47 49 1 SMALL USER_CHARGES @ATOM 1 N1 0.9805 -1.3326 0.3281 N.2 1 noname -0.2405 2 C1 1.0214 -0.4952 1.4118 C.2 1 noname 0.0563 3 C2 0.0563 -1.2034 -0.6584 C.2 1 noname 0.0409 4 N2 2.0883 -0.6680 2.2320 N.3 1 noname -0.0900 5 C3 0.0599 0.5463 1.5845 C.2 1 noname 0.0226 6 N3 -0.8520 -0.1953 -0.5186 N.2 1 noname -0.2612 7 C4 2.0198 -1.4816 3.4312 C.3 1 noname 0.0045 8 C5 3.3471 -0.1790 1.7275 C.3 1 noname 0.0045 9 C6 0.0546 1.3493 2.6130 C.1 1 noname -0.0112 10 C7 -0.8912 0.6667 0.5452 C.2 1 noname 0.0318 11 C8 3.2858 -2.3631 3.7151 C.3 1 noname -0.0399 12 C9 4.2779 -1.3873 1.4124 C.3 1 noname -0.0399 13 C10 0.0594 2.0695 3.5605 C.1 1 noname -0.0263 14 C11 -1.9130 1.7078 0.6057 C.3 1 noname 0.0469 15 C12 4.3210 -2.4612 2.5454 C.3 1 noname -0.0508 16 C13 0.0676 2.8392 4.5796 C.2 1 noname -0.0250 17 C14 -1.3905 2.9754 -0.0732 C.3 1 noname -0.0597 18 C15 0.9034 2.5310 5.6914 C.2 1 noname 0.0133 19 C16 -0.7641 4.0044 4.5929 C.2 1 noname -0.0239 20 N4 0.8755 3.3931 6.7653 N.2 1 noname -0.2618 21 C17 -0.7720 4.8807 5.7214 C.2 1 noname -0.0301 22 C18 0.0801 4.5311 6.8088 C.2 1 noname 0.0185 23 N5 0.1148 5.3155 7.8946 N.3 1 noname -0.1129 24 C19 1.4259 5.7986 8.0837 C.3 1 noname -0.0101 25 H1 0.0441 -1.8739 -1.5176 H 1 noname 0.1062 26 H2 1.9497 -0.7534 4.2393 H 1 noname 0.0435 27 H3 1.1918 -2.1639 3.2391 H 1 noname 0.0435 28 H4 3.1099 0.3205 0.7881 H 1 noname 0.0435 29 H5 3.7901 0.3854 2.5481 H 1 noname 0.0435 30 H6 3.8132 -1.8618 4.5267 H 1 noname 0.0280 31 H7 2.9093 -3.3766 3.8538 H 1 noname 0.0280 32 H8 3.8377 -1.8833 0.5473 H 1 noname 0.0280 33 H9 5.2860 -0.9773 1.3510 H 1 noname 0.0280 34 H10 -2.7516 1.3395 0.0147 H 1 noname 0.0329 35 H11 -2.0491 1.9331 1.6635 H 1 noname 0.0329 36 H12 5.2922 -2.3234 3.0206 H 1 noname 0.0267 37 H13 4.0875 -3.4010 2.0450 H 1 noname 0.0267 38 H14 -1.0926 3.6981 0.6865 H 1 noname 0.0234 39 H15 -0.5305 2.7264 -0.6949 H 1 noname 0.0234 40 H16 -2.1761 3.4048 -0.6949 H 1 noname 0.0234 41 H17 1.5504 1.6543 5.7199 H 1 noname 0.0853 42 H18 -1.3981 4.2268 3.7346 H 1 noname 0.0637 43 H19 -1.3977 5.7727 5.7514 H 1 noname 0.0656 44 H20 -0.6966 5.5071 8.4647 H 1 noname 0.1292 45 H21 1.6344 5.8755 9.1508 H 1 noname 0.0396 46 H22 2.1361 5.1119 7.6233 H 1 noname 0.0396 47 H23 1.5206 6.7821 7.6233 H 1 noname 0.0396 @BOND 1 1 2 2 2 1 3 1 3 2 4 1 4 2 5 1 5 3 6 2 6 4 7 1 7 4 8 1 8 5 9 1 9 5 10 2 10 6 10 1 11 7 11 1 12 8 12 1 13 9 13 3 14 10 14 1 15 11 15 1 16 12 15 1 17 13 16 1 18 14 17 1 19 16 18 2 20 16 19 1 21 18 20 1 22 19 21 2 23 20 22 2 24 21 22 1 25 22 23 1 26 23 24 1 27 3 25 1 28 7 26 1 29 7 27 1 30 8 28 1 31 8 29 1 32 11 30 1 33 11 31 1 34 12 32 1 35 12 33 1 36 14 34 1 37 14 35 1 38 15 36 1 39 15 37 1 40 17 38 1 41 17 39 1 42 17 40 1 43 18 41 1 44 19 42 1 45 21 43 1 46 23 44 1 47 24 45 1 48 24 46 1 49 24 47 1 @SUBSTRUCTURE 1 noname 1