@MOLECULE DB07537 53 55 1 SMALL USER_CHARGES @ATOM 1 O1 1.2134 3.9974 -0.9144 O.2 1 noname -0.2773 2 C1 0.8278 2.8447 -0.6227 C.2 1 noname 0.0859 3 N1 0.9550 2.3563 0.7237 N.3 1 noname -0.1376 4 C2 0.2409 1.9772 -1.6523 C.2 1 noname -0.0036 5 C3 1.4729 3.0278 1.8019 C.2 1 noname -0.0247 6 C4 0.7785 2.0478 -2.9726 C.2 1 noname 0.0058 7 C5 -0.8979 1.1573 -1.3907 C.2 1 noname 0.0272 8 C6 1.3788 2.3955 3.0790 C.2 1 noname 0.0164 9 C7 2.1062 4.3154 1.7376 C.2 1 noname -0.0210 10 C8 0.2190 1.3081 -4.0584 C.2 1 noname -0.0374 11 C9 1.9360 2.9024 -3.2206 C.3 1 noname 0.0111 12 C10 -1.4673 0.3871 -2.4523 C.2 1 noname -0.0070 13 N2 1.9029 3.0581 4.1697 N.2 1 noname -0.2618 14 C11 2.6449 4.9879 2.8716 C.2 1 noname -0.0300 15 C12 -0.9016 0.4815 -3.7651 C.2 1 noname 0.0019 16 C13 -2.6448 -0.4819 -2.2157 C.2 1 noname 0.0108 17 C14 2.5135 4.2936 4.1037 C.2 1 noname 0.0208 18 O2 -3.5899 -0.6203 -3.0220 O.2 1 noname -0.2964 19 N3 -2.5618 -1.1632 -0.9092 N.3 1 noname -0.0780 20 N4 2.9923 4.8498 5.2248 N.3 1 noname -0.1204 21 C15 -3.7181 -2.0268 -0.6823 C.3 1 noname 0.0033 22 C16 -3.5816 -2.6074 0.7382 C.3 1 noname -0.0373 23 C17 -4.7012 -3.5643 1.1056 C.3 1 noname -0.0402 24 C18 -4.4867 -4.1800 2.4753 C.3 1 noname -0.0504 25 C19 -6.0919 -2.9394 1.2484 C.3 1 noname -0.0504 26 C20 -5.8124 -4.9017 2.6936 C.3 1 noname -0.0530 27 C21 -6.8743 -4.0181 2.0097 C.3 1 noname -0.0530 28 H1 0.6400 1.4213 0.9398 H 1 noname 0.1375 29 H2 -1.3284 1.1197 -0.3900 H 1 noname 0.0638 30 H3 0.9132 1.4200 3.2194 H 1 noname 0.0857 31 H4 2.1825 4.8119 0.7702 H 1 noname 0.0641 32 H5 0.6290 1.3716 -5.0664 H 1 noname 0.0625 33 H6 2.3645 3.2188 -2.2696 H 1 noname 0.0280 34 H7 2.6825 2.3473 -3.7886 H 1 noname 0.0280 35 H8 1.6252 3.7792 -3.7886 H 1 noname 0.0280 36 H9 3.1238 5.9646 2.8016 H 1 noname 0.0656 37 H10 -1.3424 -0.1000 -4.5748 H 1 noname 0.0630 38 H11 -1.8049 -1.0518 -0.2499 H 1 noname 0.1313 39 H12 3.9772 5.0594 5.3038 H 1 noname 0.1257 40 H13 2.3684 5.0594 5.9909 H 1 noname 0.1257 41 H14 -4.5942 -1.3785 -0.7007 H 1 noname 0.0433 42 H15 -3.6327 -2.8480 -1.3939 H 1 noname 0.0433 43 H16 -2.6710 -3.2065 0.7363 H 1 noname 0.0282 44 H17 -3.6781 -1.7646 1.4225 H 1 noname 0.0282 45 H18 -4.6602 -4.2668 0.2732 H 1 noname 0.0303 46 H19 -3.6952 -4.9253 2.3969 H 1 noname 0.0269 47 H20 -4.4064 -3.3746 3.2053 H 1 noname 0.0269 48 H21 -6.0058 -2.0636 1.8916 H 1 noname 0.0269 49 H22 -6.5247 -2.8438 0.2526 H 1 noname 0.0269 50 H23 -5.7645 -5.8460 2.1511 H 1 noname 0.0266 51 H24 -6.0148 -4.8982 3.7646 H 1 noname 0.0266 52 H25 -7.4427 -3.5184 2.7941 H 1 noname 0.0266 53 H26 -7.3888 -4.6325 1.2709 H 1 noname 0.0266 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 2 6 4 7 1 7 5 8 2 8 5 9 1 9 6 10 1 10 6 11 1 11 7 12 2 12 8 13 1 13 9 14 2 14 10 15 2 15 12 16 1 16 12 15 1 17 13 17 2 18 14 17 1 19 16 18 2 20 16 19 1 21 17 20 1 22 19 21 1 23 21 22 1 24 22 23 1 25 23 24 1 26 23 25 1 27 24 26 1 28 25 27 1 29 26 27 1 30 3 28 1 31 7 29 1 32 8 30 1 33 9 31 1 34 10 32 1 35 11 33 1 36 11 34 1 37 11 35 1 38 14 36 1 39 15 37 1 40 19 38 1 41 20 39 1 42 20 40 1 43 21 41 1 44 21 42 1 45 22 43 1 46 22 44 1 47 23 45 1 48 24 46 1 49 24 47 1 50 25 48 1 51 25 49 1 52 26 50 1 53 26 51 1 54 27 52 1 55 27 53 1 @SUBSTRUCTURE 1 noname 1