@MOLECULE 76967601 43 44 1 SMALL USER_CHARGES @ATOM 1 N1 -0.5918 -2.3725 3.9541 N.3 1 noname -0.3087 2 C1 -1.5762 -1.7601 1.6242 C.3 1 noname -0.0056 3 C2 -1.0243 -2.8906 2.5953 C.3 1 noname 0.0043 4 C3 -0.5941 -0.6624 1.1873 C.2 1 noname -0.0379 5 C4 -2.9171 -1.3437 2.3166 C.3 1 noname -0.0572 6 C5 -0.8889 0.6956 1.5685 C.2 1 noname -0.0429 7 C6 0.5761 -0.8681 0.5079 C.2 1 noname -0.0402 8 C7 -0.2897 -3.4250 4.9373 C.3 1 noname -0.0136 9 C8 0.6278 -1.5481 4.0213 C.3 1 noname -0.0136 10 C9 1.1196 -2.0362 -0.0848 C.2 1 noname -0.0447 11 C10 0.0295 1.5077 2.3068 C.2 1 noname -0.0493 12 C11 -2.1443 1.2901 1.2653 C.2 1 noname -0.0493 13 C12 -0.3667 2.7519 2.8410 C.2 1 noname -0.0583 14 C13 -2.6081 2.3999 1.9887 C.2 1 noname -0.0583 15 C14 2.5084 -2.1926 -0.3577 C.2 1 noname -0.0510 16 C15 0.3033 -3.1112 -0.5018 C.2 1 noname -0.0510 17 C16 -1.7027 3.1832 2.7302 C.2 1 noname -0.0613 18 C17 3.0298 -3.4159 -0.8572 C.2 1 noname -0.0589 19 C18 0.8173 -4.3912 -0.7355 C.2 1 noname -0.0589 20 C19 2.1879 -4.5379 -0.9648 C.2 1 noname -0.0621 21 H1 -1.9758 -2.2382 0.7372 H 1 noname 0.0362 22 H2 -1.8087 -3.6682 2.7355 H 1 noname 0.0436 23 H3 -0.2440 -3.4697 2.1037 H 1 noname 0.0436 24 H4 -3.6091 -0.8362 1.6333 H 1 noname 0.0237 25 H5 -3.4006 -2.2273 2.7332 H 1 noname 0.0237 26 H6 -2.6814 -0.6930 3.1587 H 1 noname 0.0237 27 H7 1.1935 -0.0820 0.4171 H 1 noname 0.0632 28 H8 0.0109 -2.9666 5.8795 H 1 noname 0.0394 29 H9 -1.1769 -4.0375 5.0981 H 1 noname 0.0394 30 H10 0.5206 -4.0505 4.5627 H 1 noname 0.0394 31 H11 0.8098 -1.2521 5.0545 H 1 noname 0.0394 32 H12 0.4989 -0.6578 3.4057 H 1 noname 0.0394 33 H13 1.4767 -2.1244 3.6536 H 1 noname 0.0394 34 H14 0.9864 1.1831 2.4886 H 1 noname 0.0629 35 H15 -2.7597 0.8561 0.5612 H 1 noname 0.0629 36 H16 0.3146 3.3426 3.3329 H 1 noname 0.0622 37 H17 -3.5970 2.6722 1.9476 H 1 noname 0.0622 38 H18 3.1713 -1.4231 -0.2164 H 1 noname 0.0628 39 H19 -0.6773 -2.9926 -0.6831 H 1 noname 0.0628 40 H20 -2.0192 4.0564 3.1659 H 1 noname 0.0622 41 H21 4.0135 -3.5029 -1.1273 H 1 noname 0.0622 42 H22 0.1786 -5.1899 -0.7686 H 1 noname 0.0622 43 H23 2.5549 -5.4550 -1.2352 H 1 noname 0.0622 @BOND 1 1 3 1 2 1 8 1 3 1 9 1 4 2 3 1 5 2 4 1 6 2 5 1 7 2 21 1 8 3 22 1 9 3 23 1 10 4 6 1 11 4 7 2 12 5 24 1 13 5 25 1 14 5 26 1 15 6 11 2 16 6 12 1 17 7 10 1 18 7 27 1 19 8 28 1 20 8 29 1 21 8 30 1 22 9 31 1 23 9 32 1 24 9 33 1 25 10 15 2 26 10 16 1 27 11 13 1 28 11 34 1 29 12 14 2 30 12 35 1 31 13 17 2 32 13 36 1 33 14 17 1 34 14 37 1 35 15 18 1 36 15 38 1 37 16 19 2 38 16 39 1 39 17 40 1 40 18 20 2 41 18 41 1 42 19 20 1 43 19 42 1 44 20 43 1 @SUBSTRUCTURE 1 noname 1