@MOLECULE DB01657 44 46 1 SMALL USER_CHARGES @ATOM 1 O1 -1.6765 1.8444 -2.4190 O.2 1 noname -0.2964 2 C1 -2.0407 2.0731 -1.2544 C.2 1 noname 0.1124 3 C2 -2.9419 1.1762 -0.7292 C.2 1 noname 0.0709 4 C3 -1.3005 3.0075 -0.3437 C.3 1 noname 0.0294 5 C4 -2.7866 0.7331 0.5348 C.2 1 noname 0.0123 6 C5 -1.4039 2.6248 1.1794 C.3 1 noname 0.0019 7 C6 -1.7240 4.4898 -0.4890 C.3 1 noname -0.0179 8 O2 -3.6357 -0.2244 0.9084 O.3 1 noname -0.2809 9 C7 -1.7094 1.1787 1.2711 C.2 1 noname 0.0355 10 C8 -1.3258 5.2323 -1.7940 C.3 1 noname 0.0919 11 N1 -0.9710 0.2611 1.8054 N.2 1 noname -0.2530 12 N2 -1.7864 6.6285 -1.7867 N.3 1 noname -0.3194 13 C9 -1.9153 4.6643 -2.9667 C.2 1 noname 0.1437 14 C10 0.2045 0.3772 2.5138 C.3 1 noname 0.0580 15 O3 -1.1911 4.1353 -3.8066 O.2 1 noname -0.2496 16 O4 -3.2522 4.7089 -3.1488 O.3 1 noname -0.2140 17 C11 1.4534 -0.0870 1.7424 C.3 1 noname 0.0275 18 C12 0.7458 -1.0316 2.7360 C.3 1 noname -0.0211 19 C13 2.6530 0.6699 2.1858 C.2 1 noname -0.0544 20 C14 3.4895 0.2789 3.2963 C.2 1 noname -0.0603 21 C15 2.9736 1.8363 1.4075 C.2 1 noname -0.0603 22 C16 4.6171 1.0774 3.6521 C.2 1 noname -0.0619 23 C17 4.1022 2.6405 1.7565 C.2 1 noname -0.0619 24 C18 4.8996 2.2477 2.8783 C.2 1 noname -0.0661 25 H1 -3.7846 0.8143 -1.3183 H 1 noname 0.0688 26 H2 -0.2854 2.8752 -0.7181 H 1 noname 0.0391 27 H3 -0.4188 2.7535 1.6280 H 1 noname 0.0340 28 H4 -2.2661 3.1420 1.6003 H 1 noname 0.0340 29 H5 -2.8138 4.4706 -0.4959 H 1 noname 0.0295 30 H6 -1.1932 5.0123 0.3069 H 1 noname 0.0295 31 H7 -3.6712 -0.2644 1.8669 H 1 noname 0.2182 32 H8 -0.2427 5.1683 -1.8982 H 1 noname 0.0571 33 H9 -1.1140 7.3821 -1.7842 H 1 noname 0.1191 34 H10 -2.7753 6.8340 -1.7842 H 1 noname 0.1191 35 H11 -0.0710 1.2686 3.0773 H 1 noname 0.0557 36 H12 -3.6912 4.7235 -2.2952 H 1 noname 0.2213 37 H13 1.8044 -0.2152 0.7185 H 1 noname 0.0375 38 H14 1.2614 -1.1937 3.6826 H 1 noname 0.0295 39 H15 0.1619 -1.8361 2.2888 H 1 noname 0.0295 40 H16 3.2689 -0.6224 3.8683 H 1 noname 0.0625 41 H17 2.3592 2.1116 0.5502 H 1 noname 0.0625 42 H18 5.2484 0.7995 4.4961 H 1 noname 0.0622 43 H19 4.3490 3.5325 1.1806 H 1 noname 0.0622 44 H20 5.7555 2.8639 3.1540 H 1 noname 0.0622 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 2 5 4 6 1 6 4 7 1 7 5 8 1 8 5 9 1 9 6 9 1 10 7 10 1 11 9 11 2 12 10 12 1 13 10 13 1 14 11 14 1 15 13 15 2 16 13 16 1 17 14 17 1 18 14 18 1 19 17 19 1 20 17 18 1 21 19 20 2 22 19 21 1 23 20 22 1 24 21 23 2 25 22 24 2 26 23 24 1 27 3 25 1 28 4 26 1 29 6 27 1 30 6 28 1 31 7 29 1 32 7 30 1 33 8 31 1 34 10 32 1 35 12 33 1 36 12 34 1 37 14 35 1 38 16 36 1 39 17 37 1 40 18 38 1 41 18 39 1 42 20 40 1 43 21 41 1 44 22 42 1 45 23 43 1 46 24 44 1 @SUBSTRUCTURE 1 noname 1