@MOLECULE 56841706 40 42 1 SMALL USER_CHARGES @ATOM 1 S1 0.5010 2.0065 -0.7491 S.3 1 noname -0.0979 2 N1 0.3315 -0.8287 0.4461 N.3 1 noname -0.0078 3 N2 0.3079 -3.1715 3.5625 N.3 1 noname -0.3053 4 C1 -0.4403 -2.3920 2.5776 C.3 1 noname 0.0197 5 C2 0.5433 -1.7121 1.6061 C.3 1 noname 0.0236 6 C3 1.5488 -0.4906 -0.1854 C.2 1 noname -0.0055 7 C4 -0.8968 -0.1965 0.1957 C.2 1 noname -0.0055 8 C5 -1.2687 -1.3242 3.2949 C.3 1 noname -0.0483 9 C6 1.8100 0.8303 -0.6481 C.2 1 noname -0.0260 10 C7 -0.9467 1.1709 -0.1804 C.2 1 noname -0.0260 11 C8 1.0994 -4.1918 2.8771 C.3 1 noname -0.0133 12 C9 -0.6256 -3.8166 4.4844 C.3 1 noname -0.0133 13 C10 -2.1352 -0.8366 0.4960 C.2 1 noname -0.0515 14 C11 2.6631 -1.3981 -0.2372 C.2 1 noname -0.0515 15 C12 3.1305 1.2450 -0.9499 C.2 1 noname -0.0369 16 C13 -2.1676 1.8862 -0.0492 C.2 1 noname -0.0369 17 C14 -3.3169 -0.1210 0.7165 C.2 1 noname -0.0584 18 C15 3.9661 -0.9975 -0.5241 C.2 1 noname -0.0584 19 C16 -3.3327 1.2500 0.4216 C.2 1 noname -0.0768 20 C17 4.2045 0.3377 -0.8698 C.2 1 noname -0.0768 21 H1 -1.1039 -3.0526 2.0196 H 1 noname 0.0477 22 H2 1.3768 -2.3846 1.4032 H 1 noname 0.0455 23 H3 1.1006 -1.0519 2.2708 H 1 noname 0.0455 24 H4 -1.8265 -0.7431 2.5606 H 1 noname 0.0247 25 H5 -1.9647 -1.8052 3.9822 H 1 noname 0.0247 26 H6 -0.6051 -0.6636 3.8529 H 1 noname 0.0247 27 H7 1.6573 -4.7729 3.6115 H 1 noname 0.0394 28 H8 0.4359 -4.8524 2.3191 H 1 noname 0.0394 29 H9 1.7954 -3.7108 2.1898 H 1 noname 0.0394 30 H10 -0.0678 -4.3978 5.2188 H 1 noname 0.0394 31 H11 -1.2892 -4.4772 3.9264 H 1 noname 0.0394 32 H12 -1.2157 -3.0559 4.9955 H 1 noname 0.0394 33 H13 2.5624 -2.3746 0.0436 H 1 noname 0.0639 34 H14 -2.1915 -1.8414 0.6456 H 1 noname 0.0639 35 H15 3.3298 2.2114 -1.2206 H 1 noname 0.0635 36 H16 -2.2156 2.8712 -0.3095 H 1 noname 0.0635 37 H17 -4.1373 -0.5983 1.1071 H 1 noname 0.0623 38 H18 4.7345 -1.6764 -0.4490 H 1 noname 0.0623 39 H19 5.1572 0.6310 -1.0789 H 1 noname 0.0623 40 H20 -4.2198 1.7537 0.5152 H 1 noname 0.0623 @BOND 1 1 9 1 2 1 10 1 3 2 5 1 4 2 6 1 5 2 7 1 6 3 4 1 7 3 11 1 8 3 12 1 9 4 5 1 10 4 8 1 11 4 21 1 12 5 22 1 13 5 23 1 14 6 9 1 15 6 14 2 16 7 10 1 17 7 13 2 18 8 24 1 19 8 25 1 20 8 26 1 21 9 15 2 22 10 16 2 23 11 27 1 24 11 28 1 25 11 29 1 26 12 30 1 27 12 31 1 28 12 32 1 29 13 17 1 30 13 34 1 31 14 18 1 32 14 33 1 33 15 20 1 34 15 35 1 35 16 19 1 36 16 36 1 37 17 19 2 38 17 37 1 39 18 20 2 40 18 38 1 41 19 40 1 42 20 39 1 @SUBSTRUCTURE 1 noname 1