@MOLECULE 71449006 40 42 1 SMALL USER_CHARGES @ATOM 1 S1 0.4979 2.0192 -0.7282 S.3 1 noname -0.0979 2 N1 0.4238 -0.7502 0.6323 N.3 1 noname -0.0078 3 N2 0.5926 -2.9819 3.8299 N.3 1 noname -0.3053 4 C1 1.2804 -2.3816 2.6879 C.3 1 noname 0.0197 5 C2 0.2775 -1.5529 1.8620 C.3 1 noname 0.0236 6 C3 -0.8149 -0.2343 0.1931 C.2 1 noname -0.0055 7 C4 1.6762 -0.3311 0.1554 C.2 1 noname -0.0055 8 C5 2.4031 -1.4713 3.1896 C.3 1 noname -0.0483 9 C6 1.8709 0.9935 -0.3140 C.2 1 noname -0.0260 10 C7 -0.9415 1.0926 -0.3078 C.2 1 noname -0.0260 11 C8 -0.4802 -3.8517 3.3505 C.3 1 noname -0.0133 12 C9 1.5441 -3.7681 4.6135 C.3 1 noname -0.0133 13 C10 2.8359 -1.1492 0.3015 C.2 1 noname -0.0515 14 C11 -2.0543 -0.9405 0.3907 C.2 1 noname -0.0515 15 C12 -2.2097 1.7171 -0.3964 C.2 1 noname -0.0369 16 C13 3.1936 1.5127 -0.4027 C.2 1 noname -0.0369 17 C14 4.1323 -0.6237 0.2978 C.2 1 noname -0.0584 18 C15 -3.3043 -0.3354 0.3092 C.2 1 noname -0.0584 19 C16 4.3080 0.7187 -0.0730 C.2 1 noname -0.0768 20 C17 -3.3838 1.0100 -0.0711 C.2 1 noname -0.0768 21 H1 1.7026 -3.1688 2.0633 H 1 noname 0.0477 22 H2 -0.6900 -2.0548 1.8554 H 1 noname 0.0455 23 H3 -0.0137 -0.7810 2.5743 H 1 noname 0.0455 24 H4 2.9158 -1.0237 2.3382 H 1 noname 0.0247 25 H5 1.9808 -0.6841 3.8143 H 1 noname 0.0247 26 H6 3.1124 -2.0574 3.7738 H 1 noname 0.0247 27 H7 -0.9929 -4.2993 4.2019 H 1 noname 0.0394 28 H8 -1.1895 -3.2655 2.7663 H 1 noname 0.0394 29 H9 -0.0579 -4.6389 2.7258 H 1 noname 0.0394 30 H10 1.0314 -4.2157 5.4649 H 1 noname 0.0394 31 H11 1.9663 -4.5553 3.9888 H 1 noname 0.0394 32 H12 2.3439 -3.1196 4.9709 H 1 noname 0.0394 33 H13 -2.0642 -1.9098 0.7099 H 1 noname 0.0639 34 H14 2.7624 -2.1444 0.4979 H 1 noname 0.0639 35 H15 -2.2971 2.6945 -0.6875 H 1 noname 0.0635 36 H16 3.3472 2.4698 -0.7223 H 1 noname 0.0635 37 H17 -4.1452 -0.8717 0.5578 H 1 noname 0.0623 38 H18 4.9207 -1.2120 0.5823 H 1 noname 0.0623 39 H19 5.2639 1.0796 -0.1367 H 1 noname 0.0623 40 H20 -4.2982 1.4538 -0.1267 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 10 1 15 6 14 2 16 7 9 1 17 7 13 2 18 8 24 1 19 8 25 1 20 8 26 1 21 9 16 2 22 10 15 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 38 1 39 18 20 2 40 18 37 1 41 19 39 1 42 20 40 1 @SUBSTRUCTURE 1 noname 1