@MOLECULE 71748902 59 61 1 SMALL USER_CHARGES @ATOM 1 O1 -3.9186 -1.0311 0.9617 O.3 1 noname -0.3869 2 O2 2.0365 0.0760 4.4887 O.3 1 noname -0.2861 3 O3 -3.8665 -7.0237 2.5870 O.3 1 noname -0.2861 4 O4 -2.1275 7.0463 -4.1105 O.3 1 noname -0.2872 5 N1 -1.6094 -0.3638 -0.5459 N.3 1 noname -0.2934 6 C1 -2.1910 -0.3934 -1.8869 C.3 1 noname 0.0076 7 C2 -2.0242 0.9774 -2.5456 C.3 1 noname -0.0337 8 C3 -1.7688 -1.6737 0.0835 C.3 1 noname 0.0292 9 C4 -0.1873 -0.0375 -0.6386 C.3 1 noname 0.0238 10 C5 -2.7370 2.0378 -1.7039 C.3 1 noname 0.0040 11 C6 -1.4783 -1.4538 -2.7286 C.3 1 noname -0.0495 12 C7 -3.2571 -2.0152 0.1805 C.3 1 noname 0.0918 13 C8 0.3935 -0.0078 0.7005 C.2 1 noname -0.0607 14 C9 -2.5778 3.3459 -2.3325 C.2 1 noname -0.0692 15 C10 -3.4162 -3.3233 0.8090 C.2 1 noname -0.0541 16 C11 0.4069 1.1776 1.4262 C.2 1 noname -0.0440 17 C12 0.9330 -1.1651 1.2498 C.2 1 noname -0.0440 18 C13 -3.1433 4.4722 -1.7461 C.2 1 noname -0.0549 19 C14 -1.8608 3.4650 -3.5173 C.2 1 noname -0.0549 20 C15 -4.6876 -3.8497 1.0060 C.2 1 noname -0.0396 21 C16 -2.2965 -4.0424 1.2105 C.2 1 noname -0.0396 22 C17 0.9599 1.2058 2.7012 C.2 1 noname -0.0302 23 C18 1.4860 -1.1369 2.5248 C.2 1 noname -0.0302 24 C19 -4.8391 -5.0951 1.6044 C.2 1 noname -0.0289 25 C20 -2.4480 -5.2878 1.8089 C.2 1 noname -0.0289 26 C21 -2.9917 5.7176 -2.3445 C.2 1 noname -0.0340 27 C22 -1.7093 4.7104 -4.1157 C.2 1 noname -0.0340 28 C23 1.4994 0.0486 3.2505 C.2 1 noname -0.0016 29 C24 -3.7193 -5.8141 2.0058 C.2 1 noname -0.0012 30 C25 -2.2747 5.8367 -3.5293 C.2 1 noname -0.0098 31 H1 -3.2513 -0.6367 -1.8178 H 1 noname 0.0464 32 H2 -2.4578 0.9553 -3.5454 H 1 noname 0.0286 33 H3 -0.9640 1.2207 -2.6147 H 1 noname 0.0286 34 H4 -1.3352 -1.6516 1.0833 H 1 noname 0.0461 35 H5 -1.2610 -2.4291 -0.5162 H 1 noname 0.0461 36 H6 -0.0685 0.9392 -1.1079 H 1 noname 0.0481 37 H7 0.3205 -0.7929 -1.2383 H 1 noname 0.0481 38 H8 -3.7972 1.7945 -1.6348 H 1 noname 0.0316 39 H9 -2.3034 2.0599 -0.7041 H 1 noname 0.0316 40 H10 -1.9119 -1.4759 -3.7284 H 1 noname 0.0246 41 H11 -1.5971 -2.4304 -2.2594 H 1 noname 0.0246 42 H12 -0.4180 -1.2105 -2.7978 H 1 noname 0.0246 43 H13 -3.6907 -2.0373 -0.8193 H 1 noname 0.0665 44 H14 0.0110 2.0269 1.0231 H 1 noname 0.0626 45 H15 0.9232 -2.0350 0.7173 H 1 noname 0.0626 46 H16 -3.5287 -1.0112 1.8606 H 1 noname 0.2109 47 H17 -5.5093 -3.3221 0.7113 H 1 noname 0.0627 48 H18 -1.3635 -3.6561 1.0660 H 1 noname 0.0627 49 H19 -3.6694 4.3847 -0.8766 H 1 noname 0.0626 50 H20 -1.4459 2.6386 -3.9476 H 1 noname 0.0626 51 H21 0.9698 2.0757 3.2337 H 1 noname 0.0650 52 H22 1.8819 -1.9861 2.9279 H 1 noname 0.0650 53 H23 -5.7720 -5.4814 1.7489 H 1 noname 0.0650 54 H24 -1.6263 -5.8154 2.1035 H 1 noname 0.0650 55 H25 -3.4066 6.5440 -1.9141 H 1 noname 0.0650 56 H26 -1.1831 4.7979 -4.9852 H 1 noname 0.0650 57 H27 1.9645 0.9817 4.8561 H 1 noname 0.2181 58 H28 -4.8198 -7.2425 2.6492 H 1 noname 0.2181 59 H29 -2.5841 7.7255 -3.5714 H 1 noname 0.2181 @BOND 1 1 12 1 2 1 46 1 3 2 28 1 4 2 57 1 5 3 29 1 6 3 58 1 7 4 30 1 8 4 59 1 9 5 6 1 10 5 8 1 11 5 9 1 12 6 7 1 13 6 11 1 14 6 31 1 15 7 10 1 16 7 32 1 17 7 33 1 18 8 12 1 19 8 34 1 20 8 35 1 21 9 13 1 22 9 36 1 23 9 37 1 24 10 14 1 25 10 38 1 26 10 39 1 27 11 40 1 28 11 41 1 29 11 42 1 30 12 15 1 31 12 43 1 32 13 16 2 33 13 17 1 34 14 18 2 35 14 19 1 36 15 20 2 37 15 21 1 38 16 22 1 39 16 44 1 40 17 23 2 41 17 45 1 42 18 26 1 43 18 49 1 44 19 27 2 45 19 50 1 46 20 24 1 47 20 47 1 48 21 25 2 49 21 48 1 50 22 28 2 51 22 51 1 52 23 28 1 53 23 52 1 54 24 29 2 55 24 53 1 56 25 29 1 57 25 54 1 58 26 30 2 59 26 55 1 60 27 30 1 61 27 56 1 @SUBSTRUCTURE 1 noname 1