@MOLECULE 71300361 51 54 1 SMALL USER_CHARGES @ATOM 1 S1 2.6340 -0.2027 1.0369 S.3 1 noname -0.1316 2 O1 -1.7006 0.9797 1.1818 O.2 1 noname -0.2864 3 O2 -1.9126 -2.4163 0.6503 O.3 1 noname -0.2134 4 O3 -0.1494 -3.7270 0.4591 O.2 1 noname -0.2489 5 O4 2.5463 3.3115 0.4069 O.2 1 noname -0.2920 6 O5 1.0428 2.3084 4.2256 O.3 1 noname -0.2666 7 N1 0.2534 -0.1985 0.4886 N.3 1 noname -0.0432 8 N2 0.8508 2.5131 1.4967 N.3 1 noname -0.0653 9 C1 1.3474 0.5577 -0.0267 C.3 1 noname 0.0887 10 C2 1.7834 -1.7927 1.4042 C.3 1 noname 0.0376 11 C3 0.2809 -1.4527 1.1989 C.3 1 noname 0.1181 12 C4 0.4448 1.8016 0.3222 C.3 1 noname 0.1137 13 C5 -0.5740 0.8386 0.6575 C.2 1 noname 0.0603 14 C6 2.0248 -2.1743 2.8661 C.3 1 noname -0.0486 15 C7 2.2138 -2.8521 0.3877 C.3 1 noname -0.0486 16 C8 -0.5736 -2.5723 0.7060 C.2 1 noname 0.1448 17 C9 2.0170 3.1804 1.5399 C.2 1 noname 0.0285 18 C10 2.5941 3.6493 2.7804 C.2 1 noname 0.0268 19 C11 3.7087 4.5616 2.7996 C.2 1 noname -0.0023 20 C12 2.0785 3.1951 4.0474 C.2 1 noname 0.0419 21 C13 4.2323 5.0414 4.0486 C.2 1 noname -0.0393 22 C14 2.5961 3.7041 5.2606 C.2 1 noname -0.0124 23 C15 4.3607 5.0513 1.6275 C.2 1 noname -0.0352 24 C16 3.6618 4.6095 5.2669 C.2 1 noname -0.0241 25 C17 5.3216 5.9555 4.0703 C.2 1 noname -0.0486 26 C18 5.4312 5.9422 1.6475 C.2 1 noname -0.0552 27 C19 5.9157 6.4020 2.8714 C.2 1 noname -0.0569 28 C20 1.4381 0.9297 4.1959 C.3 1 noname 0.0506 29 C21 0.2092 0.0422 4.4037 C.3 1 noname -0.0410 30 H1 1.5715 0.4515 -1.0982 H 1 noname 0.0611 31 H2 -0.1002 -1.2440 2.2077 H 1 noname 0.0595 32 H3 0.2138 2.4452 -0.5529 H 1 noname 0.0592 33 H4 1.5210 -3.1161 3.0837 H 1 noname 0.0245 34 H5 1.6304 -1.3928 3.5155 H 1 noname 0.0245 35 H6 1.7088 -3.7927 0.6073 H 1 noname 0.0245 36 H7 1.9466 -2.5220 -0.6162 H 1 noname 0.0245 37 H8 3.2925 -2.9962 0.4477 H 1 noname 0.0245 38 H9 3.0950 -2.2860 3.0405 H 1 noname 0.0245 39 H10 0.3209 2.4094 2.3040 H 1 noname 0.1322 40 H11 -2.4456 -2.9709 0.0431 H 1 noname 0.2213 41 H12 2.1875 3.4096 6.1614 H 1 noname 0.0650 42 H13 4.1132 4.8073 0.6851 H 1 noname 0.0629 43 H14 4.0076 4.9538 6.1794 H 1 noname 0.0630 44 H15 5.7017 6.3148 4.9615 H 1 noname 0.0629 45 H16 5.8454 6.2509 0.7626 H 1 noname 0.0622 46 H17 6.6972 7.0611 2.8788 H 1 noname 0.0622 47 H18 1.8914 0.7025 3.2310 H 1 noname 0.0568 48 H19 2.1606 0.7417 4.9901 H 1 noname 0.0568 49 H20 0.5096 -1.0054 4.3810 H 1 noname 0.0254 50 H21 -0.5133 0.2303 3.6095 H 1 noname 0.0254 51 H22 -0.2441 0.2694 5.3685 H 1 noname 0.0254 @BOND 1 1 9 1 2 1 10 1 3 2 13 2 4 3 16 1 5 3 40 1 6 4 16 2 7 5 17 2 8 6 20 1 9 6 28 1 10 7 9 1 11 7 11 1 12 7 13 1 13 12 8 1 14 8 17 1 15 8 39 1 16 9 12 1 17 9 30 1 18 10 11 1 19 10 14 1 20 10 15 1 21 11 16 1 22 11 31 1 23 12 13 1 24 12 32 1 25 14 33 1 26 14 34 1 27 14 38 1 28 15 35 1 29 15 36 1 30 15 37 1 31 17 18 1 32 18 19 1 33 18 20 2 34 19 21 1 35 19 23 2 36 20 22 1 37 21 24 1 38 21 25 2 39 22 24 2 40 22 41 1 41 23 26 1 42 23 42 1 43 24 43 1 44 25 27 1 45 25 44 1 46 26 27 2 47 26 45 1 48 27 46 1 49 28 29 1 50 28 47 1 51 28 48 1 52 29 49 1 53 29 50 1 54 29 51 1 @SUBSTRUCTURE 1 noname 1