@MOLECULE 119025779 57 59 1 SMALL USER_CHARGES @ATOM 1 O1 2.3302 -1.4730 0.7003 O.3 1 noname -0.2568 2 O2 2.8161 -2.6811 -1.7817 O.3 1 noname -0.1783 3 O3 1.8396 -6.9977 0.0189 O.3 1 noname -0.2772 4 O4 2.7124 -1.0967 -4.0395 O.3 1 noname -0.2645 5 O5 -0.0183 -3.7803 -0.8848 O.3 1 noname -0.2732 6 C1 1.4426 -0.9089 1.7247 C.3 1 noname 0.0879 7 C2 2.3774 -2.8695 0.5839 C.2 1 noname 0.0266 8 C3 1.3667 -1.7513 2.9241 C.2 1 noname -0.0483 9 C4 1.8720 -3.6763 1.6399 C.2 1 noname 0.0052 10 C5 0.0266 -0.6847 1.1363 C.3 1 noname -0.0319 11 C6 1.9377 0.5188 2.0869 C.3 1 noname -0.0319 12 C7 1.5665 -3.0745 2.8442 C.2 1 noname -0.0297 13 C8 2.7296 -3.4698 -0.6485 C.2 1 noname 0.0421 14 C9 1.6668 -5.0727 1.4392 C.2 1 noname -0.0208 15 C10 2.6686 -4.8730 -0.7987 C.2 1 noname 0.0106 16 C11 2.0883 -5.6715 0.2246 C.2 1 noname 0.0006 17 C12 1.5667 -2.4634 -2.3942 C.2 1 noname 0.0510 18 C13 -0.8449 -1.9384 -3.7828 C.2 1 noname -0.0420 19 C14 1.5583 -1.6319 -3.5529 C.2 1 noname 0.0418 20 C15 0.2927 -2.9867 -1.9519 C.2 1 noname 0.0408 21 C16 -2.0885 -1.6615 -4.4539 C.3 1 noname -0.0093 22 C17 0.3559 -1.3797 -4.2480 C.2 1 noname -0.0283 23 C18 -0.8867 -2.7211 -2.6311 C.2 1 noname -0.0291 24 C19 -2.7170 -0.4646 -3.9223 C.2 1 noname -0.0809 25 C20 -3.8931 -0.0144 -4.4165 C.2 1 noname -0.0805 26 C21 0.5183 -7.2543 -0.4917 C.3 1 noname 0.0423 27 C22 -4.5035 1.1749 -3.8800 C.3 1 noname -0.0442 28 C23 -4.6450 -0.6449 -5.4943 C.3 1 noname -0.0442 29 C24 2.9320 0.1822 -3.4285 C.3 1 noname 0.0424 30 H1 1.1270 -1.3489 3.8015 H 1 noname 0.0606 31 H2 -0.6170 -0.1945 1.8755 H 1 noname 0.0263 32 H3 -0.4124 -1.6367 0.8534 H 1 noname 0.0263 33 H4 0.0922 -0.0446 0.2501 H 1 noname 0.0263 34 H5 1.2760 0.9765 2.8340 H 1 noname 0.0263 35 H6 1.9345 1.1636 1.2002 H 1 noname 0.0263 36 H7 2.9497 0.4893 2.4912 H 1 noname 0.0263 37 H8 1.5117 -3.6174 3.6674 H 1 noname 0.0627 38 H9 1.2298 -5.6465 2.1677 H 1 noname 0.0657 39 H10 2.8854 -5.3097 -1.7109 H 1 noname 0.0678 40 H11 -2.7722 -2.5087 -4.3343 H 1 noname 0.0359 41 H12 -1.8962 -1.5239 -5.5203 H 1 noname 0.0359 42 H13 0.3458 -0.7834 -5.0807 H 1 noname 0.0654 43 H14 -1.7536 -3.1162 -2.2674 H 1 noname 0.0654 44 H15 -2.2493 0.0282 -3.1684 H 1 noname 0.0578 45 H16 0.3989 -8.3317 -0.6392 H 1 noname 0.0535 46 H17 -0.2473 -6.9194 0.2151 H 1 noname 0.0535 47 H18 0.3769 -6.7575 -1.4556 H 1 noname 0.0535 48 H19 0.7831 -3.9445 -0.4337 H 1 noname 0.2183 49 H20 -4.9121 -1.6612 -5.2048 H 1 noname 0.0276 50 H21 -5.5519 -0.0720 -5.6880 H 1 noname 0.0276 51 H22 -4.7067 1.0319 -2.8187 H 1 noname 0.0276 52 H23 -5.4379 1.3723 -4.4055 H 1 noname 0.0276 53 H24 -3.8279 2.0203 -4.0099 H 1 noname 0.0276 54 H25 -4.0333 -0.6728 -6.3960 H 1 noname 0.0276 55 H26 3.8547 0.6155 -3.8144 H 1 noname 0.0535 56 H27 2.0963 0.8431 -3.6586 H 1 noname 0.0535 57 H28 3.0119 0.0599 -2.3484 H 1 noname 0.0535 @BOND 1 1 6 1 2 1 7 1 3 2 13 1 4 2 17 1 5 3 16 1 6 3 26 1 7 4 19 1 8 4 29 1 9 5 20 1 10 5 48 1 11 6 8 1 12 6 10 1 13 6 11 1 14 7 9 2 15 7 13 1 16 8 12 2 17 8 30 1 18 9 12 1 19 9 14 1 20 10 31 1 21 10 32 1 22 10 33 1 23 11 34 1 24 11 35 1 25 11 36 1 26 12 37 1 27 13 15 2 28 14 16 2 29 14 38 1 30 15 16 1 31 15 39 1 32 17 19 1 33 17 20 2 34 18 21 1 35 18 22 1 36 18 23 2 37 19 22 2 38 20 23 1 39 21 24 1 40 21 40 1 41 21 41 1 42 22 42 1 43 23 43 1 44 24 25 2 45 24 44 1 46 25 27 1 47 25 28 1 48 26 45 1 49 26 46 1 50 26 47 1 51 27 51 1 52 27 52 1 53 27 53 1 54 28 49 1 55 28 50 1 56 28 54 1 57 29 55 1 58 29 56 1 59 29 57 1 @SUBSTRUCTURE 1 noname 1