@MOLECULE DB02086 47 50 1 SMALL USER_CHARGES @ATOM 1 As1 -1.1130 -2.1132 -0.0690 As 1 noname 0.1471 2 C1 0.1460 -0.7236 -0.3756 C.2 1 noname -0.0172 3 C2 -2.7178 -1.3715 0.6271 C.2 1 noname -0.0132 4 C3 -0.3956 -3.3539 1.1784 C.2 1 noname -0.0132 5 C4 -1.4846 -3.0037 -1.7057 C.2 1 noname -0.0132 6 C5 0.5743 0.0718 0.6808 C.2 1 noname 0.0343 7 C6 0.6389 -0.5025 -1.6564 C.2 1 noname -0.0033 8 C7 -3.4275 -0.4325 -0.1125 C.2 1 noname -0.0023 9 C8 -3.1822 -1.7678 1.8758 C.2 1 noname -0.0023 10 C9 0.7846 -4.0282 0.8875 C.2 1 noname -0.0023 11 C10 -1.0509 -3.5872 2.3818 C.2 1 noname -0.0023 12 C11 -2.3833 -4.0637 -1.7317 C.2 1 noname -0.0023 13 C12 -0.8577 -2.5951 -2.8771 C.2 1 noname -0.0023 14 C13 1.4953 1.0884 0.4564 C.2 1 noname 0.0479 15 C14 1.5599 0.5141 -1.8807 C.2 1 noname 0.0021 16 C15 -4.6015 0.1101 0.3967 C.2 1 noname -0.0335 17 C16 -4.3563 -1.2252 2.3850 C.2 1 noname -0.0335 18 C17 1.3094 -4.9359 1.8001 C.2 1 noname -0.0335 19 C18 -0.5261 -4.4949 3.2944 C.2 1 noname -0.0335 20 C19 -2.6552 -4.7152 -2.9291 C.2 1 noname -0.0335 21 C20 -1.1296 -3.2466 -4.0745 C.2 1 noname -0.0335 22 O1 1.9112 1.8610 1.4824 O.3 1 noname -0.2735 23 C21 1.9882 1.3095 -0.8244 C.2 1 noname 0.0580 24 C22 -5.0659 -0.2863 1.6454 C.2 1 noname -0.0200 25 C23 0.6541 -5.1692 3.0035 C.2 1 noname -0.0200 26 C24 -2.0283 -4.3066 -4.1005 C.2 1 noname -0.0200 27 O2 2.8827 2.2968 -1.0422 O.3 1 noname -0.2704 28 H1 0.1878 -0.1015 1.6851 H 1 noname 0.0684 29 H2 0.3031 -1.1263 -2.4848 H 1 noname 0.0656 30 H3 -3.0633 -0.1218 -1.0917 H 1 noname 0.0655 31 H4 -2.6257 -2.5041 2.4557 H 1 noname 0.0655 32 H5 1.2985 -3.8452 -0.0561 H 1 noname 0.0655 33 H6 -1.9763 -3.0584 2.6099 H 1 noname 0.0655 34 H7 -2.8749 -4.3841 -0.8131 H 1 noname 0.0655 35 H8 -0.1529 -1.7639 -2.8567 H 1 noname 0.0655 36 H9 1.9464 0.6874 -2.8851 H 1 noname 0.0652 37 H10 -5.1580 0.8463 -0.1832 H 1 noname 0.0623 38 H11 -4.7204 -1.5360 3.3642 H 1 noname 0.0623 39 H12 2.2349 -5.4647 1.5720 H 1 noname 0.0623 40 H13 -1.0399 -4.6779 4.2381 H 1 noname 0.0623 41 H14 -3.3600 -5.5465 -2.9495 H 1 noname 0.0623 42 H15 -0.6380 -2.9262 -4.9931 H 1 noname 0.0623 43 H16 2.2044 1.3018 2.2056 H 1 noname 0.2183 44 H17 -5.9866 0.1392 2.0447 H 1 noname 0.0622 45 H18 1.0657 -5.8810 3.7191 H 1 noname 0.0622 46 H19 -2.2415 -4.8175 -5.0395 H 1 noname 0.0622 47 H20 3.1929 2.6391 -0.2007 H 1 noname 0.2183 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 1 5 1 5 2 6 2 6 2 7 1 7 3 8 2 8 3 9 1 9 4 10 2 10 4 11 1 11 5 12 2 12 5 13 1 13 6 14 1 14 7 15 2 15 8 16 1 16 9 17 2 17 10 18 1 18 11 19 2 19 12 20 1 20 13 21 2 21 14 22 1 22 14 23 2 23 15 23 1 24 16 24 2 25 17 24 1 26 18 25 2 27 19 25 1 28 20 26 2 29 21 26 1 30 23 27 1 31 6 28 1 32 7 29 1 33 8 30 1 34 9 31 1 35 10 32 1 36 11 33 1 37 12 34 1 38 13 35 1 39 15 36 1 40 16 37 1 41 17 38 1 42 18 39 1 43 19 40 1 44 20 41 1 45 21 42 1 46 22 43 1 47 24 44 1 48 25 45 1 49 26 46 1 50 27 47 1 @SUBSTRUCTURE 1 noname 1