@MOLECULE 119026061 64 65 1 SMALL USER_CHARGES @ATOM 1 O1 -5.0574 -2.2579 -1.4541 O.3 1 noname -0.2762 2 O2 0.0025 1.6805 -0.3599 O.3 1 noname -0.2778 3 O3 3.7279 -2.3257 -0.0396 O.3 1 noname -0.2886 4 O4 -7.6790 -3.8105 -6.0090 O.3 1 noname -0.2884 5 N1 -1.5645 -1.2776 -0.8021 N.3 1 noname -0.2996 6 C1 -0.8651 -0.8633 0.4131 C.3 1 noname 0.0261 7 C2 0.5336 -0.5863 0.0991 C.2 1 noname -0.0294 8 C3 1.4786 -1.6025 0.1804 C.2 1 noname -0.0250 9 C4 -2.9651 -1.5550 -0.4878 C.3 1 noname 0.0223 10 C5 0.9203 0.6936 -0.2810 C.2 1 noname -0.0172 11 C6 2.2519 0.9573 -0.5798 C.2 1 noname -0.0347 12 C7 3.1969 -0.0589 -0.4986 C.2 1 noname -0.0293 13 C8 2.8102 -1.3388 -0.1185 C.2 1 noname -0.0298 14 C9 -3.6970 -1.9885 -1.7595 C.3 1 noname 0.0661 15 C10 -7.7769 -2.8799 -1.2589 C.3 1 noname 0.0214 16 C11 -7.0553 -2.9589 -2.5256 C.2 1 noname -0.0267 17 C12 -1.4907 -0.2076 -1.7956 C.3 1 noname -0.0129 18 C13 -5.7032 -2.6404 -2.5762 C.2 1 noname -0.0200 19 C14 1.0724 -2.9468 0.5796 C.3 1 noname 0.0117 20 C15 2.6581 2.3016 -0.9791 C.3 1 noname 0.0095 21 C16 4.5955 0.2181 -0.8125 C.3 1 noname 0.0106 22 C17 -7.7202 -3.3528 -3.6810 C.2 1 noname -0.0285 23 C18 -5.0161 -2.7156 -3.7822 C.2 1 noname -0.0292 24 C19 -8.3635 -1.4766 -1.0929 C.3 1 noname -0.0586 25 C20 -8.9084 -3.9098 -1.2515 C.3 1 noname -0.0586 26 C21 -5.6811 -3.1095 -4.9375 C.2 1 noname -0.0293 27 C22 -7.0331 -3.4280 -4.8869 C.2 1 noname -0.0227 28 C23 -4.9594 -3.1885 -6.2042 C.3 1 noname 0.0095 29 C24 -0.0934 2.3390 0.8945 C.3 1 noname 0.0423 30 H1 -1.3328 0.0364 0.8127 H 1 noname 0.0482 31 H2 -0.9201 -1.6611 1.1538 H 1 noname 0.0482 32 H3 -3.4328 -0.6552 -0.0881 H 1 noname 0.0454 33 H4 -3.0201 -2.3527 0.2530 H 1 noname 0.0454 34 H5 -3.6420 -1.1907 -2.5002 H 1 noname 0.0585 35 H6 -3.2293 -2.8882 -2.1591 H 1 noname 0.0585 36 H7 -7.0918 -3.0869 -0.4369 H 1 noname 0.0347 37 H8 -2.0121 -0.5164 -2.7016 H 1 noname 0.0394 38 H9 -1.9585 0.6922 -1.3960 H 1 noname 0.0394 39 H10 -0.4465 -0.0008 -2.0300 H 1 noname 0.0394 40 H11 1.3071 -3.6497 -0.2197 H 1 noname 0.0280 41 H12 -0.0004 -2.9602 0.7719 H 1 noname 0.0280 42 H13 1.6074 -3.2342 1.4848 H 1 noname 0.0280 43 H14 2.1231 2.5890 -1.8843 H 1 noname 0.0280 44 H15 2.4234 3.0045 -0.1797 H 1 noname 0.0280 45 H16 3.7309 2.3150 -1.1714 H 1 noname 0.0280 46 H17 4.9126 -0.4107 -1.6445 H 1 noname 0.0280 47 H18 4.7053 1.2671 -1.0876 H 1 noname 0.0280 48 H19 5.2129 0.0048 0.0601 H 1 noname 0.0280 49 H20 -8.7124 -3.5866 -3.6438 H 1 noname 0.0654 50 H21 -4.0240 -2.4818 -3.8193 H 1 noname 0.0653 51 H22 -8.9023 -1.4176 -0.1472 H 1 noname 0.0236 52 H23 -9.0487 -1.2696 -1.9149 H 1 noname 0.0236 53 H24 -7.5575 -0.7429 -1.0982 H 1 noname 0.0236 54 H25 -9.4472 -3.8508 -0.3058 H 1 noname 0.0236 55 H26 -9.5936 -3.7028 -2.0735 H 1 noname 0.0236 56 H27 -8.4905 -4.9095 -1.3698 H 1 noname 0.0236 57 H28 4.6094 -1.9721 -0.2811 H 1 noname 0.2182 58 H29 -4.5557 -2.2074 -6.4542 H 1 noname 0.0280 59 H30 -5.6407 -3.5123 -6.9910 H 1 noname 0.0280 60 H31 -4.1429 -3.9049 -6.1131 H 1 noname 0.0280 61 H32 -0.8344 3.1359 0.8308 H 1 noname 0.0535 62 H33 -0.3949 1.6227 1.6588 H 1 noname 0.0535 63 H34 0.8755 2.7640 1.1568 H 1 noname 0.0535 64 H35 -8.6178 -3.9965 -5.7983 H 1 noname 0.2182 @BOND 1 1 14 1 2 1 18 1 3 2 10 1 4 2 29 1 5 3 13 1 6 3 57 1 7 4 27 1 8 4 64 1 9 5 6 1 10 5 9 1 11 5 17 1 12 6 7 1 13 6 30 1 14 6 31 1 15 7 8 1 16 7 10 2 17 8 13 2 18 8 19 1 19 9 14 1 20 9 32 1 21 9 33 1 22 10 11 1 23 11 12 2 24 11 20 1 25 12 13 1 26 12 21 1 27 14 34 1 28 14 35 1 29 15 16 1 30 15 24 1 31 15 25 1 32 15 36 1 33 16 18 2 34 16 22 1 35 17 37 1 36 17 38 1 37 17 39 1 38 18 23 1 39 19 40 1 40 19 41 1 41 19 42 1 42 20 43 1 43 20 44 1 44 20 45 1 45 21 46 1 46 21 47 1 47 21 48 1 48 22 27 2 49 22 49 1 50 23 26 2 51 23 50 1 52 24 51 1 53 24 52 1 54 24 53 1 55 25 54 1 56 25 55 1 57 25 56 1 58 26 27 1 59 26 28 1 60 28 58 1 61 28 59 1 62 28 60 1 63 29 61 1 64 29 62 1 65 29 63 1 @SUBSTRUCTURE 1 noname 1