@MOLECULE 43 46 1 SMALL USER_CHARGES @ATOM 1 C1 -3.9821 3.0085 -4.7181 C.2 1 noname -0.0446 2 C2 -3.3897 2.1117 -5.6366 C.2 1 noname -0.0469 3 C3 -2.5616 1.0630 -5.1833 C.2 1 noname -0.0123 4 C4 -2.3407 0.9551 -3.8017 C.2 1 noname 0.0468 5 C5 -2.9286 1.8244 -2.8681 C.2 1 noname 0.0316 6 C6 -3.7629 2.8604 -3.3308 C.2 1 noname -0.0101 7 N1 -2.6357 1.5785 -1.5617 N.2 1 noname -0.1995 8 C7 -1.8116 0.5317 -1.3056 C.2 1 noname 0.0913 9 S1 -1.3752 -0.1661 -2.8640 S.3 1 noname -0.1572 10 C8 -1.4163 0.0715 0.0431 C.3 1 noname 0.1400 11 C9 -0.0597 0.1744 0.2252 C.1 1 noname 0.0725 12 N2 1.0747 0.2648 0.3815 N.1 1 noname -0.1900 13 C10 -1.9230 -1.3080 0.2895 C.2 1 noname 0.0262 14 N3 -1.3336 -2.3769 -0.3166 N.2 1 noname -0.2244 15 C11 -1.7816 -3.6555 -0.1811 C.2 1 noname 0.0872 16 N4 -2.8715 -3.8894 0.5934 N.2 1 noname -0.2348 17 C12 -3.5096 -2.8818 1.2408 C.2 1 noname 0.0125 18 C13 -3.0452 -1.5595 1.1115 C.2 1 noname -0.0190 19 N5 -1.1881 -4.7035 -0.8043 N.3 1 noname -0.0698 20 C14 0.0635 -4.6351 -1.4860 C.3 1 noname 0.0070 21 C15 0.3246 -5.8959 -2.3525 C.3 1 noname 0.0223 22 C16 1.7819 -6.0787 -2.5891 C.2 1 noname -0.0225 23 C17 2.5260 -7.0381 -1.8610 C.2 1 noname -0.0070 24 N6 3.8719 -7.1273 -2.0101 N.2 1 noname -0.2563 25 C18 4.5673 -6.3247 -2.8531 C.2 1 noname -0.0116 26 C19 3.8831 -5.3725 -3.6279 C.2 1 noname -0.0285 27 C20 2.4869 -5.2557 -3.4990 C.2 1 noname -0.0448 28 H1 -4.6122 3.8200 -5.0822 H 1 noname 0.0623 29 H2 -3.5733 2.2300 -6.7045 H 1 noname 0.0623 30 H3 -2.1065 0.3581 -5.8791 H 1 noname 0.0638 31 H4 -4.2345 3.5410 -2.6220 H 1 noname 0.0645 32 H5 -1.7942 0.7501 0.8079 H 1 noname 0.0604 33 H6 -4.3773 -3.1295 1.8522 H 1 noname 0.0841 34 H7 -3.5450 -0.7462 1.6377 H 1 noname 0.0658 35 H8 -1.7004 -5.5728 -0.7588 H 1 noname 0.1312 36 H9 -0.0354 -3.7839 -2.1595 H 1 noname 0.0436 37 H10 0.8097 -4.6177 -0.6916 H 1 noname 0.0436 38 H11 0.0087 -6.7606 -1.7688 H 1 noname 0.0329 39 H12 -0.1136 -5.7108 -3.3332 H 1 noname 0.0329 40 H13 2.0488 -7.7281 -1.1652 H 1 noname 0.0842 41 H14 5.6496 -6.4420 -2.9065 H 1 noname 0.0839 42 H15 4.4290 -4.7321 -4.3207 H 1 noname 0.0638 43 H16 1.9502 -4.5261 -4.1054 H 1 noname 0.0626 @BOND 1 1 2 2 2 2 3 1 3 3 4 2 4 4 5 1 5 5 6 2 6 1 6 1 7 5 7 1 8 7 8 2 9 8 9 1 10 4 9 1 11 8 10 1 12 10 11 1 13 11 12 3 14 10 13 1 15 13 14 2 16 14 15 1 17 15 16 2 18 16 17 1 19 17 18 2 20 13 18 1 21 15 19 1 22 19 20 1 23 20 21 1 24 21 22 1 25 22 23 2 26 23 24 1 27 24 25 2 28 25 26 1 29 26 27 2 30 22 27 1 31 1 28 1 32 2 29 1 33 3 30 1 34 6 31 1 35 10 32 1 36 17 33 1 37 18 34 1 38 19 35 1 39 20 36 1 40 20 37 1 41 21 38 1 42 21 39 1 43 23 40 1 44 25 41 1 45 26 42 1 46 27 43 1 @SUBSTRUCTURE 1 noname 1