@MOLECULE DB03077 45 45 1 SMALL USER_CHARGES @ATOM 1 O1 -0.4036 -1.0058 0.0478 O.2 1 noname -0.2645 2 C1 0.2842 0.0365 -0.0065 C.2 1 noname 0.1438 3 C2 1.6397 0.3139 -0.1394 C.2 1 noname 0.0093 4 C3 0.0102 1.3984 0.0409 C.2 1 noname 0.1432 5 N1 2.7505 -0.4255 -0.2623 N.3 1 noname -0.1221 6 C4 1.3657 1.6758 -0.0919 C.2 1 noname 0.0069 7 O2 -1.0260 2.0881 0.1556 O.2 1 noname -0.2647 8 C5 2.5735 -1.6544 0.4059 C.3 1 noname 0.0024 9 N2 2.1030 2.7932 -0.1502 N.3 1 noname -0.1325 10 C6 3.8418 -2.4986 0.2656 C.3 1 noname -0.0166 11 C7 3.6496 -3.8321 0.9907 C.3 1 noname 0.0480 12 O3 4.8268 -4.6156 0.8604 O.3 1 noname -0.3788 13 C8 4.6485 -5.8532 1.5334 C.3 1 noname 0.0701 14 C9 5.9168 -6.6974 1.3930 C.3 1 noname 0.0702 15 O4 5.7384 -7.9350 2.0660 O.3 1 noname -0.3765 16 C10 6.9156 -8.7185 1.9357 C.3 1 noname 0.0702 17 C11 6.7234 -10.0520 2.6608 C.3 1 noname 0.0701 18 O5 7.9006 -10.8355 2.5306 O.3 1 noname -0.3789 19 C12 7.7223 -12.0731 3.2035 C.3 1 noname 0.0465 20 C13 8.9906 -12.9173 3.0632 C.3 1 noname -0.0324 21 C14 8.7984 -14.2508 3.7882 C.3 1 noname -0.0632 22 H1 3.5692 -0.1142 -0.7652 H 1 noname 0.1282 23 H2 2.4520 -1.3960 1.4579 H 1 noname 0.0432 24 H3 1.7683 -2.1595 -0.1277 H 1 noname 0.0432 25 H4 3.1110 2.7326 -0.1721 H 1 noname 0.1244 26 H5 1.6508 3.6960 -0.1721 H 1 noname 0.1244 27 H6 3.9505 -2.7294 -0.7941 H 1 noname 0.0303 28 H7 4.6341 -1.9658 0.7914 H 1 noname 0.0303 29 H8 3.5539 -3.6261 2.0567 H 1 noname 0.0566 30 H9 2.8703 -4.3897 0.4712 H 1 noname 0.0566 31 H10 4.5280 -5.5972 2.5860 H 1 noname 0.0590 32 H11 3.8444 -6.3607 1.0005 H 1 noname 0.0590 33 H12 6.0372 -6.9534 0.3404 H 1 noname 0.0590 34 H13 6.7208 -6.1899 1.9259 H 1 noname 0.0590 35 H14 7.0113 -8.9245 0.8697 H 1 noname 0.0590 36 H15 7.6949 -8.1609 2.4552 H 1 noname 0.0590 37 H16 6.6277 -9.8460 3.7268 H 1 noname 0.0590 38 H17 5.9441 -10.6096 2.1413 H 1 noname 0.0590 39 H18 7.6018 -11.8171 4.2561 H 1 noname 0.0566 40 H19 6.9182 -12.5807 2.6706 H 1 noname 0.0566 41 H20 9.0993 -13.1481 2.0034 H 1 noname 0.0287 42 H21 9.7829 -12.3846 3.5890 H 1 noname 0.0287 43 H22 8.8223 -14.0855 4.8653 H 1 noname 0.0231 44 H23 7.8372 -14.6816 3.5079 H 1 noname 0.0231 45 H24 9.5990 -14.9354 3.5079 H 1 noname 0.0231 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 2 6 4 7 2 7 4 6 1 8 5 8 1 9 6 9 1 10 8 10 1 11 10 11 1 12 11 12 1 13 12 13 1 14 13 14 1 15 14 15 1 16 15 16 1 17 16 17 1 18 17 18 1 19 18 19 1 20 19 20 1 21 20 21 1 22 5 22 1 23 8 23 1 24 8 24 1 25 9 25 1 26 9 26 1 27 10 27 1 28 10 28 1 29 11 29 1 30 11 30 1 31 13 31 1 32 13 32 1 33 14 33 1 34 14 34 1 35 16 35 1 36 16 36 1 37 17 37 1 38 17 38 1 39 19 39 1 40 19 40 1 41 20 41 1 42 20 42 1 43 21 43 1 44 21 44 1 45 21 45 1 @SUBSTRUCTURE 1 noname 1