@MOLECULE 119025799 43 45 1 SMALL USER_CHARGES @ATOM 1 S1 2.1813 1.0294 -3.5135 S.3 1 noname 0.0000 2 S2 6.3944 -0.4133 -4.1769 S.3 1 noname 0.0000 3 O1 1.3955 -3.4969 -0.6394 O.3 1 noname 0.0000 4 N1 4.0646 -2.0573 0.8366 N.3 1 noname 0.0000 5 C1 2.6524 -2.4308 1.1309 C.3 1 noname 0.0000 6 C2 4.4116 -2.2203 -0.5952 C.3 1 noname 0.0000 7 C3 1.6239 -2.2316 -0.0265 C.3 1 noname 0.0000 8 C4 2.1576 -1.2427 -1.1002 C.3 1 noname 0.0000 9 C5 3.5412 -1.4818 -1.5552 C.2 1 noname 0.0000 10 C6 4.9641 -2.8720 1.6519 C.3 1 noname 0.0000 11 C7 4.1936 -0.6330 1.1400 C.3 1 noname 0.0000 12 C8 3.9737 -1.0872 -2.7947 C.2 1 noname 0.0000 13 C9 3.2109 -0.3685 -3.7373 C.2 1 noname 0.0000 14 C10 5.2440 -1.4282 -3.2920 C.2 1 noname 0.0000 15 C11 0.4617 -3.3479 -1.6988 C.3 1 noname 0.0000 16 C12 3.1360 -0.5620 -5.1258 C.2 1 noname 0.0000 17 C13 5.6799 -2.7270 -3.6115 C.2 1 noname 0.0000 18 C14 2.3465 0.3072 -5.8945 C.2 1 noname 0.0000 19 C15 6.7149 -2.8376 -4.5617 C.2 1 noname 0.0000 20 C16 1.6746 1.2992 -5.1793 C.2 1 noname 0.0000 21 C17 7.2111 -1.6447 -5.1140 C.2 1 noname 0.0000 22 H1 2.3116 -1.8941 2.0163 H 1 noname 0.0000 23 H2 2.6191 -3.4943 1.3677 H 1 noname 0.0000 24 H3 4.4157 -3.2801 -0.8497 H 1 noname 0.0000 25 H4 5.4444 -1.9214 -0.7745 H 1 noname 0.0000 26 H5 0.6869 -1.8600 0.3836 H 1 noname 0.0000 27 H6 1.4873 -1.2431 -1.9597 H 1 noname 0.0000 28 H7 2.1428 -0.2224 -0.7169 H 1 noname 0.0000 29 H8 5.2152 -0.3100 0.9397 H 1 noname 0.0000 30 H9 5.9971 -2.5988 1.4366 H 1 noname 0.0000 31 H10 4.7548 -2.6988 2.7075 H 1 noname 0.0000 32 H11 3.5039 -0.0647 0.5160 H 1 noname 0.0000 33 H12 3.9580 -0.4625 2.1905 H 1 noname 0.0000 34 H13 4.8110 -3.9259 1.4193 H 1 noname 0.0000 35 H14 0.2869 -4.3162 -2.1678 H 1 noname 0.0000 36 H15 -0.4775 -2.9609 -1.3035 H 1 noname 0.0000 37 H16 0.8589 -2.6524 -2.4381 H 1 noname 0.0000 38 H17 5.2659 -3.5509 -3.1754 H 1 noname 0.0000 39 H18 3.6484 -1.3240 -5.5699 H 1 noname 0.0000 40 H19 2.2691 0.2197 -6.9078 H 1 noname 0.0000 41 H20 7.0883 -3.7460 -4.8370 H 1 noname 0.0000 42 H21 7.8816 -1.5260 -5.8734 H 1 noname 0.0000 43 H22 1.0394 2.0127 -5.5368 H 1 noname 0.0000 @BOND 1 1 13 1 2 1 20 1 3 2 14 1 4 2 21 1 5 7 3 1 6 3 15 1 7 4 5 1 8 4 6 1 9 4 10 1 10 4 11 1 11 5 7 1 12 5 22 1 13 5 23 1 14 6 9 1 15 6 24 1 16 6 25 1 17 7 8 1 18 7 26 1 19 8 9 1 20 8 27 1 21 8 28 1 22 9 12 2 23 10 30 1 24 10 31 1 25 10 34 1 26 11 29 1 27 11 32 1 28 11 33 1 29 12 13 1 30 12 14 1 31 13 16 2 32 14 17 2 33 15 35 1 34 15 36 1 35 15 37 1 36 16 18 1 37 16 39 1 38 17 19 1 39 17 38 1 40 18 20 2 41 18 40 1 42 19 21 2 43 19 41 1 44 20 43 1 45 21 42 1 @SUBSTRUCTURE 1 noname 1