@MOLECULE 91865038 43 47 1 SMALL USER_CHARGES @ATOM 1 O1 0.5190 5.4529 -2.0745 O.3 1 noname -0.3780 2 O2 1.6393 1.1561 -1.4246 O.2 1 noname -0.2616 3 O3 -2.9704 1.4643 -0.2132 O.2 1 noname -0.2616 4 N1 0.2690 0.3036 0.3185 N.3 1 noname -0.0884 5 N2 -1.0294 0.2496 0.5285 N.3 1 noname -0.0884 6 C1 -0.7350 1.8196 -1.2132 C.3 1 noname 0.1123 7 C2 0.4238 4.0100 -2.0994 C.3 1 noname 0.0589 8 C3 -0.5778 3.3625 -1.0815 C.3 1 noname -0.0070 9 C4 1.8901 3.6781 -1.7698 C.3 1 noname -0.0245 10 C5 -1.7500 1.2012 -0.2760 C.2 1 noname 0.1635 11 C6 0.5424 1.0836 -0.8296 C.2 1 noname 0.1635 12 C7 2.6829 4.6116 -2.6701 C.3 1 noname -0.0271 13 C8 1.7753 5.8398 -2.6821 C.3 1 noname 0.0471 14 C9 -1.6069 -0.6652 1.4025 C.2 1 noname 0.0028 15 C10 1.2052 -0.3534 1.1237 C.2 1 noname 0.0028 16 C11 -0.7190 -1.5096 2.1975 C.2 1 noname -0.0031 17 C12 0.7272 -1.3033 2.1100 C.2 1 noname -0.0031 18 C13 -3.0395 -0.7965 1.5150 C.2 1 noname -0.0198 19 C14 2.6231 -0.1278 1.0054 C.2 1 noname -0.0198 20 C15 -1.3119 -2.4987 3.0683 C.2 1 noname -0.0359 21 C16 1.6729 -2.0005 2.9559 C.2 1 noname -0.0359 22 C17 3.5344 -0.8203 1.8447 C.2 1 noname -0.0494 23 C18 -3.5798 -1.7653 2.3960 C.2 1 noname -0.0494 24 C19 3.0643 -1.7484 2.8163 C.2 1 noname -0.0509 25 C20 -2.7259 -2.6062 3.1588 C.2 1 noname -0.0509 26 H1 -0.9637 1.6912 -2.2712 H 1 noname 0.0496 27 H2 0.1285 3.6668 -3.1098 H 1 noname 0.0603 28 H3 -1.5541 3.8369 -1.1806 H 1 noname 0.0306 29 H4 -0.2688 3.6082 -0.0655 H 1 noname 0.0306 30 H5 2.0992 2.6441 -2.0443 H 1 noname 0.0294 31 H6 2.0924 3.9199 -0.7264 H 1 noname 0.0294 32 H7 2.7366 4.1897 -3.6737 H 1 noname 0.0291 33 H8 3.6940 4.8132 -2.3162 H 1 noname 0.0291 34 H9 1.6001 6.1521 -3.7116 H 1 noname 0.0566 35 H10 2.1955 6.6633 -2.1048 H 1 noname 0.0566 36 H11 2.9746 0.5342 0.3136 H 1 noname 0.0640 37 H12 -3.6565 -0.1981 0.9660 H 1 noname 0.0640 38 H13 1.3415 -2.6704 3.6499 H 1 noname 0.0629 39 H14 -0.7164 -3.1186 3.6173 H 1 noname 0.0629 40 H15 4.5359 -0.6513 1.7508 H 1 noname 0.0623 41 H16 -4.5916 -1.8599 2.4835 H 1 noname 0.0623 42 H17 3.7304 -2.2355 3.4160 H 1 noname 0.0622 43 H18 -3.1357 -3.3007 3.7834 H 1 noname 0.0622 @BOND 1 1 7 1 2 1 13 1 3 2 11 2 4 3 10 2 5 4 5 1 6 4 11 1 7 4 15 1 8 5 10 1 9 5 14 1 10 6 8 1 11 6 10 1 12 6 11 1 13 6 26 1 14 7 8 1 15 7 9 1 16 7 27 1 17 8 28 1 18 8 29 1 19 9 12 1 20 9 30 1 21 9 31 1 22 12 13 1 23 12 32 1 24 12 33 1 25 13 34 1 26 13 35 1 27 14 16 1 28 14 18 2 29 15 17 1 30 15 19 2 31 16 17 1 32 16 20 2 33 17 21 2 34 18 23 1 35 18 37 1 36 19 22 1 37 19 36 1 38 20 25 1 39 20 39 1 40 21 24 1 41 21 38 1 42 22 24 2 43 22 40 1 44 23 25 2 45 23 41 1 46 24 42 1 47 25 43 1 @SUBSTRUCTURE 1 noname 1