@MOLECULE 67495709 42 44 1 SMALL USER_CHARGES @ATOM 1 S1 -1.5022 2.0834 -2.9493 S 1 noname -0.0308 2 O1 -1.0725 0.9029 -1.9486 O.2 1 noname -0.1958 3 O2 -2.8192 1.5784 -3.7288 O.2 1 noname -0.1958 4 O3 7.2586 5.4151 -12.3231 O.3 1 noname -0.2181 5 O4 8.1914 3.4154 -11.8723 O.2 1 noname -0.2582 6 N1 4.4189 4.6852 -9.3658 N.2 1 noname -0.2222 7 C1 -0.1087 4.8878 -3.4527 C.3 1 noname -0.0075 8 C2 -0.7261 4.6305 -2.0514 C.3 1 noname -0.0272 9 C3 0.3800 3.7114 -4.2237 C.2 1 noname 0.0275 10 C4 -1.9083 3.6396 -2.0239 C.3 1 noname 0.0626 11 C5 -0.1503 2.3813 -4.0828 C.2 1 noname 0.0144 12 C6 -1.0976 5.6828 -4.3076 C.3 1 noname -0.0557 13 C7 1.0623 5.8641 -3.3240 C.3 1 noname -0.0557 14 C8 1.3917 3.9703 -5.1898 C.2 1 noname -0.0096 15 C9 0.3737 1.2810 -4.8252 C.2 1 noname 0.0207 16 C10 1.8665 2.8818 -5.9746 C.2 1 noname 0.0126 17 C11 1.3875 1.5564 -5.7783 C.2 1 noname -0.0153 18 C12 2.7558 3.1024 -6.8971 C.1 1 noname -0.0172 19 C13 3.5662 3.3048 -7.7403 C.1 1 noname 0.0053 20 C14 4.4488 3.5075 -8.6441 C.2 1 noname 0.0550 21 C15 5.4387 2.5113 -8.8809 C.2 1 noname 0.0087 22 C16 6.4028 2.7831 -9.9000 C.2 1 noname 0.0180 23 C17 6.3585 4.0070 -10.6384 C.2 1 noname 0.0204 24 C18 5.3391 4.9719 -10.3560 C.2 1 noname 0.0533 25 C19 7.3023 4.2591 -11.6273 C.2 1 noname 0.0901 26 H1 -1.0362 5.5783 -1.6114 H 1 noname 0.0288 27 H2 0.0635 4.1644 -1.4620 H 1 noname 0.0288 28 H3 -2.7859 4.1085 -2.4689 H 1 noname 0.0467 29 H4 -2.1569 3.4145 -0.9868 H 1 noname 0.0467 30 H5 -0.6642 5.8634 -5.2912 H 1 noname 0.0239 31 H6 -2.0219 5.1154 -4.4164 H 1 noname 0.0239 32 H7 1.4951 6.0441 -4.3080 H 1 noname 0.0239 33 H8 0.7060 6.8056 -2.9060 H 1 noname 0.0239 34 H9 1.8199 5.4381 -2.6662 H 1 noname 0.0239 35 H10 -1.3113 6.6361 -3.8241 H 1 noname 0.0239 36 H11 1.7666 4.9104 -5.3166 H 1 noname 0.0639 37 H12 0.0320 0.3316 -4.6759 H 1 noname 0.0639 38 H13 1.7787 0.7934 -6.3308 H 1 noname 0.0636 39 H14 5.4587 1.6426 -8.3467 H 1 noname 0.0652 40 H15 7.1299 2.0971 -10.1029 H 1 noname 0.0632 41 H16 5.2932 5.8498 -10.8732 H 1 noname 0.0848 42 H17 7.5800 5.4425 -13.2485 H 1 noname 0.2216 @BOND 1 1 2 2 2 1 3 2 3 1 10 1 4 1 11 1 5 4 25 1 6 4 42 1 7 5 25 2 8 6 20 2 9 6 24 1 10 7 8 1 11 7 9 1 12 7 12 1 13 7 13 1 14 8 10 1 15 8 26 1 16 8 27 1 17 9 11 2 18 9 14 1 19 10 28 1 20 10 29 1 21 11 15 1 22 12 30 1 23 12 31 1 24 12 35 1 25 13 32 1 26 13 33 1 27 13 34 1 28 14 16 2 29 14 36 1 30 15 17 2 31 15 37 1 32 16 17 1 33 16 18 1 34 17 38 1 35 18 19 3 36 19 20 1 37 20 21 1 38 21 22 2 39 21 39 1 40 22 23 1 41 22 40 1 42 23 24 2 43 23 25 1 44 24 41 1 @SUBSTRUCTURE 1 noname 1