@MOLECULE DB03062 54 57 1 SMALL USER_CHARGES @ATOM 1 O1 2.5221 3.5289 -0.0328 O.2 1 noname -0.2673 2 C1 2.7176 2.2950 -0.0745 C.2 1 noname 0.1178 3 C2 4.0526 1.7194 -0.3024 C.2 1 noname -0.0010 4 C3 1.6368 1.3293 0.0997 C.2 1 noname 0.0551 5 N1 5.1307 2.4961 -0.4550 N.2 1 noname -0.2029 6 N2 4.3985 0.4252 -0.4080 N.3 1 noname -0.0003 7 O2 1.6222 0.4263 1.1085 O.3 1 noname -0.3578 8 C4 0.4803 1.2805 -0.6806 C.2 1 noname 0.0634 9 C5 6.1859 1.6946 -0.6631 C.2 1 noname 0.0195 10 C6 5.7227 0.3833 -0.6333 C.2 1 noname -0.0485 11 C7 3.5330 -0.6829 -0.3022 C.3 1 noname -0.0528 12 C8 0.4331 -0.2012 1.0356 C.2 1 noname 0.0580 13 C9 -0.2889 0.3018 -0.0587 C.2 1 noname 0.0464 14 C10 0.1554 2.0683 -1.8662 C.3 1 noname 0.0267 15 C11 -0.1068 -1.1936 1.8927 C.2 1 noname -0.0063 16 C12 -1.6016 -0.1844 -0.3390 C.2 1 noname 0.0315 17 C13 -1.4157 -1.6778 1.6267 C.2 1 noname -0.0307 18 O3 -2.3123 0.2578 -1.4131 O.3 1 noname -0.2694 19 C14 -2.1541 -1.1863 0.5165 C.2 1 noname -0.0132 20 C15 -3.0965 1.3962 -1.0234 C.3 1 noname 0.0546 21 C16 -3.8948 1.8862 -2.2215 C.3 1 noname -0.0165 22 C17 -4.7251 3.0917 -1.7876 C.3 1 noname -0.0023 23 N3 -5.4744 3.5550 -2.9161 N.3 1 noname -0.3125 24 C18 -6.2876 4.7184 -2.5341 C.3 1 noname 0.0221 25 C19 -7.0597 5.2048 -3.6753 C.2 1 noname -0.0139 26 C20 -7.9163 6.3358 -3.5023 C.2 1 noname 0.0056 27 C21 -6.9681 4.5644 -4.9577 C.2 1 noname -0.0329 28 N4 -8.6249 6.7567 -4.6116 N.2 1 noname -0.2519 29 C22 -7.7061 5.0145 -6.0845 C.2 1 noname -0.0244 30 C23 -8.5383 6.1371 -5.8586 C.2 1 noname -0.0025 31 H1 7.2080 2.0378 -0.8232 H 1 noname 0.0853 32 H2 6.3036 -0.5295 -0.7651 H 1 noname 0.0808 33 H3 3.3575 -0.9076 0.7499 H 1 noname 0.0436 34 H4 2.5849 -0.4509 -0.7873 H 1 noname 0.0436 35 H5 3.9876 -1.5466 -0.7873 H 1 noname 0.0436 36 H6 -0.0720 1.3990 -2.6960 H 1 noname 0.0281 37 H7 -0.7105 2.6969 -1.6586 H 1 noname 0.0281 38 H8 1.0061 2.6969 -2.1291 H 1 noname 0.0281 39 H9 0.4702 -1.5748 2.7353 H 1 noname 0.0650 40 H10 -1.8565 -2.4317 2.2789 H 1 noname 0.0624 41 H11 -3.1511 -1.5805 0.3198 H 1 noname 0.0650 42 H12 -3.8034 1.0301 -0.2788 H 1 noname 0.0572 43 H13 -2.3807 2.1745 -0.7588 H 1 noname 0.0572 44 H14 -3.1750 2.2420 -2.9587 H 1 noname 0.0303 45 H15 -4.5951 1.0926 -2.4824 H 1 noname 0.0303 46 H16 -5.4614 2.7509 -1.0598 H 1 noname 0.0428 47 H17 -4.0397 3.8999 -1.5320 H 1 noname 0.0428 48 H18 -5.4356 3.1307 -3.8318 H 1 noname 0.1225 49 H19 -7.0119 4.3652 -1.8002 H 1 noname 0.0479 50 H20 -5.5902 5.5141 -2.2724 H 1 noname 0.0479 51 H21 -8.0258 6.8612 -2.5536 H 1 noname 0.0842 52 H22 -6.3124 3.7024 -5.0806 H 1 noname 0.0627 53 H23 -7.6384 4.5303 -7.0587 H 1 noname 0.0638 54 H24 -9.1355 6.5399 -6.6767 H 1 noname 0.0839 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 2 5 3 6 1 6 4 7 1 7 4 8 2 8 5 9 1 9 6 10 1 10 6 11 1 11 7 12 1 12 8 13 1 13 8 14 1 14 9 10 2 15 12 15 1 16 12 13 2 17 13 16 1 18 15 17 2 19 16 18 1 20 16 19 2 21 17 19 1 22 18 20 1 23 20 21 1 24 21 22 1 25 22 23 1 26 23 24 1 27 24 25 1 28 25 26 2 29 25 27 1 30 26 28 1 31 27 29 2 32 28 30 2 33 29 30 1 34 9 31 1 35 10 32 1 36 11 33 1 37 11 34 1 38 11 35 1 39 14 36 1 40 14 37 1 41 14 38 1 42 15 39 1 43 17 40 1 44 19 41 1 45 20 42 1 46 20 43 1 47 21 44 1 48 21 45 1 49 22 46 1 50 22 47 1 51 23 48 1 52 24 49 1 53 24 50 1 54 26 51 1 55 27 52 1 56 29 53 1 57 30 54 1 @SUBSTRUCTURE 1 noname 1