@MOLECULE 71587928 64 66 1 SMALL USER_CHARGES @ATOM 1 I1 6.1972 -0.3046 2.9520 I 1 noname -0.0414 2 I2 6.4227 -6.1383 1.6090 I 1 noname -0.0414 3 O1 0.6367 0.4715 0.6511 O.3 1 noname -0.3234 4 O2 3.9145 0.4331 0.7305 O.3 1 noname -0.3745 5 O3 7.3882 -3.1943 2.3262 O.3 1 noname -0.2596 6 O4 1.3670 -3.9788 0.4935 O.2 1 noname -0.2934 7 N1 10.3266 -2.2591 0.3068 N.3 1 noname -0.3015 8 C1 2.9058 -0.0028 -0.1756 C.3 1 noname 0.1047 9 C2 1.6419 -0.4123 0.4644 C.2 1 noname 0.1070 10 C3 2.6260 1.1015 -1.1969 C.3 1 noname -0.0207 11 C4 1.2216 -1.7131 0.8321 C.2 1 noname 0.0655 12 C5 -0.1418 -1.5859 1.1113 C.2 1 noname 0.0287 13 C6 3.9070 1.4155 -1.9724 C.3 1 noname -0.0533 14 C7 -0.4431 -0.2377 1.0342 C.2 1 noname 0.0483 15 C8 1.9544 -2.9408 0.9001 C.2 1 noname 0.0796 16 C9 9.5982 -2.7460 1.4772 C.3 1 noname 0.0223 17 C10 -1.1448 -2.5166 1.4465 C.2 1 noname -0.0261 18 C11 3.2824 -3.0895 1.4289 C.2 1 noname -0.0135 19 C12 3.6272 2.5197 -2.9938 C.3 1 noname -0.0653 20 C13 -1.7277 0.2458 1.3234 C.2 1 noname -0.0034 21 C14 11.7623 -2.2827 0.5818 C.3 1 noname -0.0046 22 C15 9.9100 -0.8898 0.0085 C.3 1 noname -0.0046 23 C16 8.0957 -2.7213 1.1895 C.3 1 noname 0.0662 24 C17 -2.4513 -2.0457 1.6973 C.2 1 noname -0.0511 25 C18 -2.7329 -0.6717 1.6463 C.2 1 noname -0.0434 26 C19 4.0446 -4.2821 1.2364 C.2 1 noname 0.0195 27 C20 3.8811 -2.0545 2.1948 C.2 1 noname 0.0195 28 C21 3.4411 1.5543 1.4621 C.3 1 noname 0.0365 29 C22 6.0486 -3.1722 2.0696 C.2 1 noname 0.0656 30 C23 10.6723 -0.3802 -1.2163 C.3 1 noname -0.0524 31 C24 12.1982 -3.7157 0.8940 C.3 1 noname -0.0524 32 C25 5.2739 -2.0385 2.3608 C.2 1 noname 0.0245 33 C26 5.4133 -4.3332 1.5899 C.2 1 noname 0.0245 34 H1 3.3353 -0.8840 -0.6521 H 1 noname 0.0676 35 H2 1.8540 0.7678 -1.8904 H 1 noname 0.0297 36 H3 2.2860 1.9981 -0.6787 H 1 noname 0.0297 37 H4 4.2470 0.5188 -2.4906 H 1 noname 0.0265 38 H5 4.6790 1.7491 -1.2789 H 1 noname 0.0265 39 H6 9.8149 -2.1058 2.3323 H 1 noname 0.0454 40 H7 9.9087 -3.7669 1.6996 H 1 noname 0.0454 41 H8 -0.9387 -3.5177 1.4983 H 1 noname 0.0630 42 H9 4.5398 2.7434 -3.5462 H 1 noname 0.0230 43 H10 2.8552 2.1861 -3.6872 H 1 noname 0.0230 44 H11 3.2872 3.4163 -2.4755 H 1 noname 0.0230 45 H12 -1.9181 1.2544 1.3015 H 1 noname 0.0650 46 H13 8.8396 -0.8722 -0.1965 H 1 noname 0.0427 47 H14 11.9790 -1.6425 1.4369 H 1 noname 0.0427 48 H15 12.3053 -1.9197 -0.2908 H 1 noname 0.0427 49 H16 10.1267 -0.2496 0.8636 H 1 noname 0.0427 50 H17 7.7851 -1.7004 0.9670 H 1 noname 0.0585 51 H18 7.8789 -3.3615 0.3343 H 1 noname 0.0585 52 H19 -3.1754 -2.7172 1.9080 H 1 noname 0.0622 53 H20 -3.6781 -0.3504 1.8237 H 1 noname 0.0623 54 H21 3.6099 -5.1228 0.8741 H 1 noname 0.0642 55 H22 3.3178 -1.2787 2.5887 H 1 noname 0.0642 56 H23 4.2130 1.8880 2.1556 H 1 noname 0.0529 57 H24 2.5481 1.2732 2.0203 H 1 noname 0.0529 58 H25 3.1987 2.3625 0.7720 H 1 noname 0.0529 59 H26 10.3617 0.6406 -1.4387 H 1 noname 0.0243 60 H27 10.4555 -1.0204 -2.0714 H 1 noname 0.0243 61 H28 11.7427 -0.3978 -1.0113 H 1 noname 0.0243 62 H29 13.2686 -3.7333 1.0990 H 1 noname 0.0243 63 H30 11.6552 -4.0787 1.7666 H 1 noname 0.0243 64 H31 11.9815 -4.3559 0.0389 H 1 noname 0.0243 @BOND 1 1 32 1 2 2 33 1 3 3 9 1 4 3 14 1 5 4 8 1 6 4 28 1 7 5 23 1 8 5 29 1 9 6 15 2 10 7 16 1 11 7 21 1 12 7 22 1 13 8 9 1 14 8 10 1 15 8 34 1 16 9 11 2 17 10 13 1 18 10 35 1 19 10 36 1 20 11 12 1 21 11 15 1 22 12 14 1 23 12 17 2 24 13 19 1 25 13 37 1 26 13 38 1 27 14 20 2 28 15 18 1 29 16 23 1 30 16 39 1 31 16 40 1 32 17 24 1 33 17 41 1 34 18 26 2 35 18 27 1 36 19 42 1 37 19 43 1 38 19 44 1 39 20 25 1 40 20 45 1 41 21 31 1 42 21 47 1 43 21 48 1 44 22 30 1 45 22 46 1 46 22 49 1 47 23 50 1 48 23 51 1 49 24 25 2 50 24 52 1 51 25 53 1 52 26 33 1 53 26 54 1 54 27 32 2 55 27 55 1 56 28 56 1 57 28 57 1 58 28 58 1 59 29 32 1 60 29 33 2 61 30 59 1 62 30 60 1 63 30 61 1 64 31 62 1 65 31 63 1 66 31 64 1 @SUBSTRUCTURE 1 noname 1