@MOLECULE 50194862 51 53 1 SMALL USER_CHARGES @ATOM 1 S1 0.9094 -1.6168 -1.0266 S 1 noname -0.0324 2 O1 1.9945 -2.0174 -2.1175 O.2 1 noname -0.1968 3 O2 0.9186 -2.6880 0.1484 O.2 1 noname -0.1968 4 C1 1.2856 -0.0545 -0.3856 C.2 1 noname 0.0134 5 C2 -0.7208 -1.5760 -1.7886 C.3 1 noname 0.0505 6 C3 2.6495 0.3688 -0.3887 C.2 1 noname 0.0143 7 C4 0.2164 0.7461 0.1196 C.2 1 noname 0.0143 8 C5 2.9604 1.6641 0.1310 C.2 1 noname -0.0288 9 C6 0.5246 2.0418 0.6399 C.2 1 noname -0.0288 10 C7 1.8917 2.4897 0.6272 C.2 1 noname -0.0140 11 C8 2.2044 3.8130 1.1414 C.3 1 noname 0.0282 12 N1 2.4649 3.5995 2.5471 N.3 1 noname -0.0653 13 C9 2.7964 4.8587 3.1989 C.2 1 noname 0.0417 14 O3 2.8491 5.9691 2.6273 O.2 1 noname -0.2851 15 C10 3.0604 4.6325 4.6308 C.2 1 noname 0.0480 16 N2 3.3909 5.7468 5.3856 N.2 1 noname -0.2419 17 C11 2.9932 3.3430 5.2660 C.2 1 noname 0.0031 18 C12 3.6696 5.7301 6.7321 C.2 1 noname 0.0583 19 C13 3.2751 3.2882 6.6560 C.2 1 noname 0.0353 20 C14 3.6078 4.4632 7.3764 C.2 1 noname 0.0218 21 C15 3.9875 6.8644 7.4117 C.2 1 noname 0.0018 22 N3 3.2261 2.1116 7.2952 N.3 1 noname -0.1405 23 C16 3.8594 4.3819 8.6411 C.1 1 noname 0.0753 24 C17 4.6069 7.8621 6.7874 C.2 1 noname -0.0336 25 N4 4.0829 4.3096 9.7648 N.1 1 noname -0.1800 26 C18 4.9248 8.9965 7.4670 C.2 1 noname -0.0448 27 C19 5.5721 10.0392 6.8146 C.2 1 noname -0.0510 28 C20 4.6024 9.1130 8.8141 C.2 1 noname -0.0510 29 C21 5.8970 11.1986 7.5092 C.2 1 noname -0.0590 30 C22 4.9273 10.2724 9.5087 C.2 1 noname -0.0590 31 C23 5.5746 11.3151 8.8562 C.2 1 noname -0.0620 32 H1 -1.4848 -1.5569 -1.0114 H 1 noname 0.0430 33 H2 -0.8102 -0.6835 -2.4080 H 1 noname 0.0430 34 H3 -0.8547 -2.4629 -2.4080 H 1 noname 0.0430 35 H4 3.4336 -0.2805 -0.7780 H 1 noname 0.0638 36 H5 -0.8093 0.3775 0.1084 H 1 noname 0.0638 37 H6 3.9921 2.0153 0.1487 H 1 noname 0.0626 38 H7 -0.2674 2.6759 1.0386 H 1 noname 0.0626 39 H8 3.1339 4.1426 0.6773 H 1 noname 0.0483 40 H9 1.3068 4.4259 1.0590 H 1 noname 0.0483 41 H10 2.4217 2.7012 3.0068 H 1 noname 0.1317 42 H11 2.7375 2.4390 4.7133 H 1 noname 0.0664 43 H12 3.7432 6.9750 8.4682 H 1 noname 0.0645 44 H13 2.3338 1.7045 7.5362 H 1 noname 0.1243 45 H14 4.0816 1.6318 7.5362 H 1 noname 0.1243 46 H15 4.8512 7.7515 5.7309 H 1 noname 0.0629 47 H16 5.8250 9.9478 5.7583 H 1 noname 0.0628 48 H17 4.0947 8.2953 9.3257 H 1 noname 0.0628 49 H18 6.4046 12.0163 6.9976 H 1 noname 0.0622 50 H19 4.6744 10.3638 10.5650 H 1 noname 0.0622 51 H20 5.8294 12.2243 9.4009 H 1 noname 0.0622 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 2 6 4 7 1 7 6 8 1 8 7 9 2 9 8 10 2 10 9 10 1 11 10 11 1 12 11 12 1 13 12 13 1 14 13 14 2 15 13 15 1 16 15 16 2 17 15 17 1 18 16 18 1 19 17 19 2 20 18 20 2 21 18 21 1 22 19 22 1 23 19 20 1 24 20 23 1 25 21 24 2 26 23 25 3 27 24 26 1 28 26 27 2 29 26 28 1 30 27 29 1 31 28 30 2 32 29 31 2 33 30 31 1 34 5 32 1 35 5 33 1 36 5 34 1 37 6 35 1 38 7 36 1 39 8 37 1 40 9 38 1 41 11 39 1 42 11 40 1 43 12 41 1 44 17 42 1 45 21 43 1 46 22 44 1 47 22 45 1 48 24 46 1 49 27 47 1 50 28 48 1 51 29 49 1 52 30 50 1 53 31 51 1 @SUBSTRUCTURE 1 noname 1