@MOLECULE DB03623 33 36 1 SMALL USER_CHARGES @ATOM 1 O1 7.6346 1.6473 -0.5102 O.3 1 noname -0.2857 2 C1 6.2910 1.5714 -0.4024 C.2 1 noname 0.0027 3 C2 5.6679 0.3306 -0.3382 C.2 1 noname -0.0273 4 C3 5.5308 2.7342 -0.3557 C.2 1 noname -0.0273 5 C4 4.2845 0.2525 -0.2273 C.2 1 noname -0.0343 6 C5 4.1475 2.6561 -0.2448 C.2 1 noname -0.0343 7 C6 3.5243 1.4153 -0.1806 C.2 1 noname -0.0516 8 C7 2.1410 1.3372 -0.0697 C.2 1 noname -0.0102 9 C8 1.3503 2.5097 -0.0207 C.2 1 noname 0.0088 10 C9 1.4899 0.0855 -0.0031 C.2 1 noname -0.0134 11 N1 -0.0186 2.3996 0.0413 N.2 1 noname -0.2423 12 C10 0.0621 -0.0268 0.1217 C.2 1 noname 0.0115 13 C11 -0.6858 1.2030 0.0985 C.2 1 noname 0.0324 14 C12 -0.6586 -1.2566 0.2967 C.2 1 noname -0.0074 15 C13 -2.1017 1.2147 0.1107 C.2 1 noname -0.0075 16 C14 -2.1144 -1.2270 0.2999 C.2 1 noname -0.0099 17 C15 -0.0471 -2.5250 0.5290 C.2 1 noname 0.0118 18 C16 -2.8175 -0.0030 0.1818 C.2 1 noname -0.0325 19 C17 -2.9280 -2.3854 0.4582 C.2 1 noname -0.0136 20 N2 -0.8632 -3.6165 0.6984 N.2 1 noname -0.2531 21 C18 -2.2321 -3.6035 0.6486 C.2 1 noname 0.0008 22 H1 8.0252 1.6693 0.3665 H 1 noname 0.2181 23 H2 6.2640 -0.5812 -0.3748 H 1 noname 0.0650 24 H3 6.0195 3.7072 -0.4061 H 1 noname 0.0650 25 H4 3.7959 -0.7205 -0.1769 H 1 noname 0.0630 26 H5 3.5513 3.5679 -0.2082 H 1 noname 0.0630 27 H6 1.7983 3.5033 -0.0308 H 1 noname 0.0846 28 H7 2.1032 -0.8144 -0.0491 H 1 noname 0.0636 29 H8 -2.6407 2.1611 0.0653 H 1 noname 0.0645 30 H9 1.0336 -2.6589 0.5765 H 1 noname 0.0846 31 H10 -3.9069 0.0018 0.1457 H 1 noname 0.0629 32 H11 -4.0169 -2.3424 0.4351 H 1 noname 0.0645 33 H12 -2.7610 -4.5502 0.7589 H 1 noname 0.0839 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 2 6 5 7 2 7 6 7 1 8 7 8 1 9 8 9 1 10 8 10 2 11 9 11 2 12 10 12 1 13 11 13 1 14 12 14 2 15 12 13 1 16 13 15 2 17 14 16 1 18 14 17 1 19 15 18 1 20 16 19 1 21 16 18 2 22 17 20 2 23 19 21 2 24 20 21 1 25 1 22 1 26 3 23 1 27 4 24 1 28 5 25 1 29 6 26 1 30 9 27 1 31 10 28 1 32 15 29 1 33 17 30 1 34 18 31 1 35 19 32 1 36 21 33 1 @SUBSTRUCTURE 1 noname 1