@MOLECULE 91667979 49 52 1 SMALL USER_CHARGES @ATOM 1 O1 -2.9073 -6.5739 -0.3441 O.3 1 noname -0.3924 2 O2 0.4733 4.0019 0.5721 O.2 1 noname -0.3012 3 C1 -2.1858 -3.2687 1.1242 C.3 1 noname -0.0303 4 C2 -1.6935 -4.3695 0.1293 C.3 1 noname -0.0034 5 C3 -1.1513 -2.1003 1.3158 C.3 1 noname -0.0340 6 C4 -1.0266 -1.3736 -0.1061 C.3 1 noname -0.0291 7 C5 -0.3736 0.0886 -0.0210 C.3 1 noname -0.0076 8 C6 -1.2834 -3.7318 -1.2341 C.3 1 noname -0.0448 9 C7 -0.4854 -2.3867 -1.1819 C.3 1 noname -0.0487 10 C8 -3.0043 -5.2227 0.0753 C.3 1 noname 0.0598 11 C9 -2.8703 -4.0627 2.2572 C.3 1 noname -0.0471 12 C10 -1.5213 -1.1971 2.5195 C.3 1 noname -0.0461 13 C11 -3.6393 -5.1596 1.4840 C.3 1 noname -0.0262 14 C12 -0.9218 0.8275 1.1895 C.2 1 noname -0.0341 15 C13 -1.7831 0.2778 2.2041 C.3 1 noname -0.0307 16 C14 -0.4406 -5.2070 0.5615 C.3 1 noname -0.0569 17 C15 -0.7514 0.9920 -1.2708 C.3 1 noname -0.0366 18 C16 1.1897 -0.0170 0.0165 C.3 1 noname -0.0556 19 C17 -0.7286 2.5574 -1.0794 C.3 1 noname 0.0110 20 C18 -0.8795 2.1692 1.3415 C.2 1 noname 0.0227 21 C19 -0.2806 3.0328 0.3377 C.2 1 noname 0.0936 22 H1 -3.0530 -2.7268 0.7194 H 1 noname 0.0312 23 H2 -0.1709 -2.4868 1.6029 H 1 noname 0.0309 24 H3 -2.0411 -1.1587 -0.4607 H 1 noname 0.0314 25 H4 -2.1689 -3.6051 -1.8569 H 1 noname 0.0273 26 H5 -0.6930 -4.4601 -1.7901 H 1 noname 0.0273 27 H6 -0.5020 -1.9160 -2.1649 H 1 noname 0.0270 28 H7 0.5373 -2.6256 -0.8904 H 1 noname 0.0270 29 H8 -3.7184 -4.7668 -0.6093 H 1 noname 0.0605 30 H9 -3.5801 -3.4179 2.7753 H 1 noname 0.0270 31 H10 -2.1152 -4.5210 2.8959 H 1 noname 0.0270 32 H11 -2.3841 -1.6167 3.0369 H 1 noname 0.0273 33 H12 -0.6735 -1.2604 3.2017 H 1 noname 0.0273 34 H13 -4.6881 -4.8755 1.3974 H 1 noname 0.0293 35 H14 -3.5407 -6.1004 2.0256 H 1 noname 0.0293 36 H15 -2.8237 0.4065 1.9062 H 1 noname 0.0313 37 H16 -1.7257 0.8887 3.1050 H 1 noname 0.0313 38 H17 -0.2039 -5.9340 -0.2154 H 1 noname 0.0237 39 H18 -0.6564 -5.7288 1.4938 H 1 noname 0.0237 40 H19 0.4096 -4.5404 0.7065 H 1 noname 0.0237 41 H20 -1.7235 0.6876 -1.6586 H 1 noname 0.0280 42 H21 -0.0749 0.7406 -2.0877 H 1 noname 0.0280 43 H22 1.6202 0.9827 0.0742 H 1 noname 0.0239 44 H23 1.4941 -0.5946 0.8894 H 1 noname 0.0239 45 H24 1.5422 -0.5127 -0.8881 H 1 noname 0.0239 46 H25 -1.7138 2.9654 -1.3048 H 1 noname 0.0350 47 H26 -0.1073 3.0344 -1.8374 H 1 noname 0.0350 48 H27 -1.2665 2.5746 2.1576 H 1 noname 0.0659 49 H28 -2.5456 -6.6082 -1.2542 H 1 noname 0.2104 @BOND 1 10 1 1 2 1 49 1 3 2 21 2 4 3 4 1 5 3 5 1 6 3 11 1 7 3 22 1 8 4 8 1 9 4 10 1 10 4 16 1 11 5 6 1 12 5 12 1 13 5 23 1 14 6 7 1 15 6 9 1 16 6 24 1 17 7 14 1 18 7 17 1 19 7 18 1 20 8 9 1 21 8 25 1 22 8 26 1 23 9 27 1 24 9 28 1 25 10 13 1 26 10 29 1 27 11 13 1 28 11 30 1 29 11 31 1 30 12 15 1 31 12 32 1 32 12 33 1 33 13 34 1 34 13 35 1 35 14 15 1 36 14 20 2 37 15 36 1 38 15 37 1 39 16 38 1 40 16 39 1 41 16 40 1 42 17 19 1 43 17 41 1 44 17 42 1 45 18 43 1 46 18 44 1 47 18 45 1 48 19 21 1 49 19 46 1 50 19 47 1 51 20 21 1 52 20 48 1 @SUBSTRUCTURE 1 noname 1