@MOLECULE DB01461 49 50 1 SMALL USER_CHARGES @ATOM 1 O1 -2.9981 -1.0023 -1.0919 O.2 1 noname -0.2387 2 C1 -1.8220 -0.9225 -1.5076 C.2 1 noname 0.1619 3 O2 -1.0994 -2.0451 -1.7083 O.3 1 noname -0.1943 4 C2 -1.2297 0.3846 -1.7760 C.3 1 noname 0.2035 5 C3 -1.7504 -3.2523 -2.0760 C.3 1 noname 0.0692 6 O3 -2.1787 1.4018 -1.4911 O.3 1 noname -0.3554 7 C4 -0.0520 0.5678 -0.9328 C.2 1 noname -0.0348 8 C5 -0.8394 0.4629 -3.1807 C.2 1 noname -0.0348 9 C6 -1.2192 -3.7261 -3.4304 C.3 1 noname 0.0218 10 C7 -2.5583 1.3257 -0.1249 C.3 1 noname 0.0462 11 C8 0.3150 1.8430 -0.5190 C.2 1 noname -0.0440 12 C9 0.7022 -0.5331 -0.5437 C.2 1 noname -0.0440 13 C10 -1.7972 0.3171 -4.1774 C.2 1 noname -0.0440 14 C11 0.4901 0.6830 -3.5214 C.2 1 noname -0.0440 15 N1 -1.8895 -4.9690 -3.8090 N.3 1 noname -0.3070 16 C12 -3.5808 2.4217 0.1820 C.3 1 noname -0.0415 17 C13 1.4362 2.0174 0.2839 C.2 1 noname -0.0571 18 C14 1.8234 -0.3587 0.2592 C.2 1 noname -0.0571 19 C15 -1.4256 0.3916 -5.5147 C.2 1 noname -0.0571 20 C16 0.8618 0.7575 -4.8587 C.2 1 noname -0.0571 21 C17 -1.3819 -5.4217 -5.1032 C.3 1 noname -0.0135 22 C18 -3.3297 -4.7364 -3.9047 C.3 1 noname -0.0135 23 C19 2.1904 0.9165 0.6730 C.2 1 noname -0.0608 24 C20 -0.0961 0.6118 -5.8554 C.2 1 noname -0.0608 25 H1 -1.4550 -3.9830 -1.3231 H 1 noname 0.0586 26 H2 -2.8013 -2.9903 -2.1984 H 1 noname 0.0586 27 H3 -1.5135 -2.9872 -4.1757 H 1 noname 0.0454 28 H4 -0.1672 -3.9799 -3.3004 H 1 noname 0.0454 29 H5 -3.0537 0.3612 -0.0141 H 1 noname 0.0564 30 H6 -1.6521 1.5413 0.4411 H 1 noname 0.0564 31 H7 -0.2764 2.7063 -0.8241 H 1 noname 0.0626 32 H8 0.4144 -1.5331 -0.8682 H 1 noname 0.0626 33 H9 -2.8398 0.1445 -3.9102 H 1 noname 0.0626 34 H10 1.2413 0.7973 -2.7398 H 1 noname 0.0626 35 H11 -3.6830 2.5312 1.2617 H 1 noname 0.0254 36 H12 -3.2432 3.3645 -0.2484 H 1 noname 0.0254 37 H13 -4.5447 2.1502 -0.2484 H 1 noname 0.0254 38 H14 1.7240 3.0174 0.6084 H 1 noname 0.0622 39 H15 2.4148 -1.2220 0.5643 H 1 noname 0.0622 40 H16 -2.1768 0.2773 -6.2963 H 1 noname 0.0622 41 H17 1.9043 0.9302 -5.1259 H 1 noname 0.0622 42 H18 -1.3719 -6.5113 -5.1285 H 1 noname 0.0394 43 H19 -2.0262 -5.0456 -5.8979 H 1 noname 0.0394 44 H20 -0.3691 -5.0456 -5.2480 H 1 noname 0.0394 45 H21 -3.7540 -4.6678 -2.9031 H 1 noname 0.0394 46 H22 -3.5125 -3.8053 -4.4413 H 1 noname 0.0394 47 H23 -3.7963 -5.5625 -4.4413 H 1 noname 0.0394 48 H24 3.0697 1.0532 1.3025 H 1 noname 0.0622 49 H25 0.1953 0.6702 -6.9041 H 1 noname 0.0622 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 4 7 1 7 4 8 1 8 5 9 1 9 6 10 1 10 7 11 2 11 7 12 1 12 8 13 2 13 8 14 1 14 9 15 1 15 10 16 1 16 11 17 1 17 12 18 2 18 13 19 1 19 14 20 2 20 15 21 1 21 15 22 1 22 17 23 2 23 18 23 1 24 19 24 2 25 20 24 1 26 5 25 1 27 5 26 1 28 9 27 1 29 9 28 1 30 10 29 1 31 10 30 1 32 11 31 1 33 12 32 1 34 13 33 1 35 14 34 1 36 16 35 1 37 16 36 1 38 16 37 1 39 17 38 1 40 18 39 1 41 19 40 1 42 20 41 1 43 21 42 1 44 21 43 1 45 21 44 1 46 22 45 1 47 22 46 1 48 22 47 1 49 23 48 1 50 24 49 1 @SUBSTRUCTURE 1 noname 1