@MOLECULE DB02473 53 56 1 SMALL USER_CHARGES @ATOM 1 O1 2.0350 4.2637 -0.2752 O.2 1 noname -0.2776 2 C1 2.2808 3.0736 -0.5681 C.2 1 noname 0.0851 3 N1 3.5423 2.6851 -1.0991 N.3 1 noname -0.1399 4 C2 1.2890 2.0250 -0.3808 C.2 1 noname -0.0049 5 C3 4.6075 3.4845 -1.3357 C.2 1 noname -0.0215 6 C4 1.6411 0.7062 0.0324 C.2 1 noname 0.0027 7 C5 -0.0488 2.4725 -0.5366 C.2 1 noname -0.0072 8 C6 5.7498 2.8056 -1.8332 C.2 1 noname -0.0136 9 C7 4.5869 4.9166 -1.1448 C.2 1 noname -0.0299 10 C8 0.5662 -0.1744 0.2961 C.2 1 noname -0.0235 11 C9 -1.1304 1.6067 -0.2658 C.2 1 noname -0.0301 12 C10 6.8668 3.6087 -2.2138 C.2 1 noname -0.0271 13 C11 5.6859 5.7177 -1.4902 C.2 1 noname -0.0483 14 C12 -0.8214 0.2864 0.1545 C.2 1 noname -0.0144 15 C13 0.8467 -1.5140 0.7035 C.2 1 noname -0.0368 16 C14 7.9973 3.1043 -2.8682 C.2 1 noname 0.0033 17 C15 6.7865 5.0424 -2.0590 C.2 1 noname -0.0329 18 C16 -1.9079 -0.6000 0.4284 C.2 1 noname -0.0191 19 C17 -0.2518 -2.3742 0.9618 C.2 1 noname -0.0318 20 N2 8.8059 3.8970 -3.5016 N.2 1 noname -0.2677 21 C18 8.2636 1.6996 -2.8380 C.3 1 noname -0.0043 22 C19 7.9086 5.9350 -2.4342 C.3 1 noname 0.0223 23 C20 -1.6044 -1.9306 0.8294 C.2 1 noname -0.0204 24 C21 8.6762 5.3070 -3.6327 C.3 1 noname 0.0434 25 C22 9.1329 1.3714 -1.6225 C.3 1 noname -0.0572 26 C23 8.9993 1.2925 -4.1162 C.3 1 noname -0.0572 27 C24 -2.6197 -2.7967 1.0916 C.2 1 noname -0.0761 28 N3 -2.3608 -3.9921 1.4518 N.2 1 noname -0.2745 29 N4 -3.8635 -2.4028 0.9741 N.3 1 noname -0.1373 30 H1 3.7022 1.7172 -1.3391 H 1 noname 0.1374 31 H2 2.6779 0.3877 0.1411 H 1 noname 0.0637 32 H3 -0.2476 3.4918 -0.8677 H 1 noname 0.0630 33 H4 5.7684 1.7192 -1.9190 H 1 noname 0.0646 34 H5 3.7106 5.4105 -0.7250 H 1 noname 0.0639 35 H6 -2.1611 1.9435 -0.3767 H 1 noname 0.0629 36 H7 5.6847 6.7954 -1.3271 H 1 noname 0.0626 37 H8 1.8710 -1.8701 0.8141 H 1 noname 0.0629 38 H9 -2.9422 -0.2694 0.3338 H 1 noname 0.0636 39 H10 -0.0517 -3.4006 1.2694 H 1 noname 0.0630 40 H11 7.2904 1.2132 -2.7705 H 1 noname 0.0362 41 H12 7.4528 6.8621 -2.7818 H 1 noname 0.0335 42 H13 8.5833 5.9470 -1.5782 H 1 noname 0.0335 43 H14 9.7000 5.6802 -3.6062 H 1 noname 0.0517 44 H15 8.0690 5.4445 -4.5274 H 1 noname 0.0517 45 H16 9.2110 0.2897 -1.5132 H 1 noname 0.0237 46 H17 10.1273 1.7953 -1.7619 H 1 noname 0.0237 47 H18 8.6796 1.7953 -0.7265 H 1 noname 0.0237 48 H19 9.0376 0.2052 -4.1827 H 1 noname 0.0237 49 H20 8.4710 1.6911 -4.9822 H 1 noname 0.0237 50 H21 10.0136 1.6911 -4.0942 H 1 noname 0.0237 51 H22 -2.3494 -4.0448 2.4604 H 1 noname 0.1888 52 H23 -4.0789 -1.4171 0.9288 H 1 noname 0.1257 53 H24 -4.6071 -3.0848 0.9288 H 1 noname 0.1257 @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 7 11 2 11 8 12 1 12 9 13 2 13 10 14 1 14 10 15 2 15 11 14 1 16 12 16 1 17 12 17 2 18 13 17 1 19 14 18 2 20 15 19 1 21 16 20 2 22 16 21 1 23 17 22 1 24 18 23 1 25 19 23 2 26 20 24 1 27 21 25 1 28 21 26 1 29 22 24 1 30 23 27 1 31 27 28 2 32 27 29 1 33 3 30 1 34 6 31 1 35 7 32 1 36 8 33 1 37 9 34 1 38 11 35 1 39 13 36 1 40 15 37 1 41 18 38 1 42 19 39 1 43 21 40 1 44 22 41 1 45 22 42 1 46 24 43 1 47 24 44 1 48 25 45 1 49 25 46 1 50 25 47 1 51 26 48 1 52 26 49 1 53 26 50 1 54 28 51 1 55 29 52 1 56 29 53 1 @SUBSTRUCTURE 1 noname 1