@MOLECULE 91864456 52 55 1 SMALL USER_CHARGES @ATOM 1 S1 8.7383 -5.9468 1.7556 S.3 1 noname -0.0314 2 O1 7.4230 -2.4139 7.9197 O.3 1 noname -0.2024 3 O2 5.4733 -2.5851 6.6029 O.2 1 noname -0.2523 4 O3 8.8661 -3.4539 0.3990 O.2 1 noname -0.2857 5 O4 7.8377 -3.0178 12.1897 O.3 1 noname -0.3756 6 C1 7.4523 -0.9584 4.7124 C.3 1 noname -0.0155 7 C2 6.9804 -2.3056 4.1582 C.3 1 noname -0.0039 8 C3 7.6737 -2.2290 5.5226 C.3 1 noname 0.0576 9 C4 6.2555 -0.1931 5.2806 C.3 1 noname -0.0585 10 C5 8.6826 -0.3285 4.0561 C.3 1 noname -0.0585 11 C6 7.7011 -2.7726 3.0153 C.2 1 noname -0.0317 12 C7 6.7094 -2.4301 6.7052 C.2 1 noname 0.1435 13 C8 7.5428 -3.9424 2.3923 C.2 1 noname 0.0359 14 C9 6.5972 -4.9951 2.7353 C.3 1 noname -0.0142 15 C10 8.4355 -4.1825 1.3189 C.2 1 noname 0.0938 16 C11 7.2700 -6.3716 2.7735 C.3 1 noname 0.0054 17 C12 6.4253 -2.4917 8.9258 C.3 1 noname 0.0835 18 C13 7.1148 -2.4473 10.2065 C.2 1 noname 0.0137 19 C14 7.9015 -1.3862 10.6410 C.2 1 noname 0.0061 20 C15 7.0850 -3.4584 11.1576 C.2 1 noname 0.0370 21 C16 8.3533 -1.8042 11.8775 C.2 1 noname 0.0433 22 C17 9.3861 -1.1329 12.6915 C.3 1 noname 0.0694 23 C18 10.6364 -1.9271 12.8780 C.2 1 noname -0.0531 24 C19 10.8269 -3.2384 12.2993 C.2 1 noname -0.0561 25 C20 11.6775 -1.3479 13.6818 C.2 1 noname -0.0561 26 C21 12.0210 -3.9763 12.5244 C.2 1 noname -0.0610 27 C22 12.8926 -2.0688 13.9173 C.2 1 noname -0.0610 28 C23 13.0346 -3.3722 13.3343 C.2 1 noname -0.0622 29 H1 5.8946 -2.3541 4.1128 H 1 noname 0.0360 30 H2 8.7553 -2.3964 5.6235 H 1 noname 0.0421 31 H3 8.9084 0.6202 4.5429 H 1 noname 0.0236 32 H4 8.4819 -0.1556 2.9988 H 1 noname 0.0236 33 H5 6.5914 0.7658 5.6751 H 1 noname 0.0236 34 H6 5.5236 -0.0248 4.4906 H 1 noname 0.0236 35 H7 5.7988 -0.7753 6.0810 H 1 noname 0.0236 36 H8 9.5339 -1.0014 4.1590 H 1 noname 0.0236 37 H9 8.3902 -2.1644 2.6473 H 1 noname 0.0583 38 H10 5.7866 -5.0069 2.0067 H 1 noname 0.0326 39 H11 6.0852 -4.7620 3.6689 H 1 noname 0.0326 40 H12 6.6527 -7.0927 2.2377 H 1 noname 0.0388 41 H13 7.5595 -6.6404 3.7894 H 1 noname 0.0388 42 H14 5.7577 -1.6341 8.8426 H 1 noname 0.0625 43 H15 5.8571 -3.4130 8.7970 H 1 noname 0.0625 44 H16 8.0980 -0.5080 10.1608 H 1 noname 0.0651 45 H17 6.5953 -4.3507 11.0909 H 1 noname 0.0904 46 H18 8.9704 -0.8756 13.6657 H 1 noname 0.0386 47 H19 9.6744 -0.1808 12.2460 H 1 noname 0.0386 48 H20 10.0912 -3.6413 11.7190 H 1 noname 0.0625 49 H21 11.5508 -0.4200 14.0859 H 1 noname 0.0625 50 H22 12.1510 -4.9046 12.1224 H 1 noname 0.0622 51 H23 13.6381 -1.6659 14.4851 H 1 noname 0.0622 52 H24 13.8960 -3.8911 13.5046 H 1 noname 0.0622 @BOND 1 1 15 1 2 1 16 1 3 2 12 1 4 2 17 1 5 3 12 2 6 4 15 2 7 5 20 1 8 5 21 1 9 6 7 1 10 6 8 1 11 6 9 1 12 6 10 1 13 7 8 1 14 7 11 1 15 7 29 1 16 8 12 1 17 8 30 1 18 9 33 1 19 9 34 1 20 9 35 1 21 10 31 1 22 10 32 1 23 10 36 1 24 11 13 2 25 11 37 1 26 13 14 1 27 13 15 1 28 14 16 1 29 14 38 1 30 14 39 1 31 16 40 1 32 16 41 1 33 17 18 1 34 17 42 1 35 17 43 1 36 18 19 1 37 18 20 2 38 19 21 2 39 19 44 1 40 20 45 1 41 21 22 1 42 22 23 1 43 22 46 1 44 22 47 1 45 23 24 2 46 23 25 1 47 24 26 1 48 24 48 1 49 25 27 2 50 25 49 1 51 26 28 2 52 26 50 1 53 27 28 1 54 27 51 1 55 28 52 1 @SUBSTRUCTURE 1 noname 1