@MOLECULE DB07059 55 57 1 SMALL USER_CHARGES @ATOM 1 O1 3.2780 0.5892 -0.1076 O.2 1 noname -0.2625 2 C1 2.1108 0.6569 -0.5496 C.2 1 noname 0.1515 3 N1 1.5782 -0.2248 -1.5410 N.3 1 noname -0.1144 4 C2 1.0639 1.7113 -0.0864 C.3 1 noname 0.1428 5 C3 0.4086 -0.0081 -2.1777 C.2 1 noname 0.0149 6 C4 2.3140 -1.3816 -1.8706 C.3 1 noname 0.0241 7 O2 0.2085 2.1670 -1.1658 O.3 1 noname -0.2568 8 C5 1.7864 2.9097 0.5323 C.3 1 noname -0.0269 9 C6 0.1228 0.9975 0.8860 C.3 1 noname -0.0269 10 C7 -0.3251 1.2023 -1.9824 C.2 1 noname 0.0292 11 C8 -0.0924 -0.9998 -3.0237 C.2 1 noname -0.0068 12 C9 3.2757 -1.0648 -3.0175 C.3 1 noname 0.0163 13 C10 -1.5437 1.5120 -2.6268 C.2 1 noname -0.0157 14 C11 -1.3247 -0.7324 -3.7053 C.2 1 noname -0.0401 15 N2 4.0114 -2.2216 -3.3471 N.3 1 noname -0.0806 16 C12 -2.0210 0.5192 -3.5000 C.2 1 noname -0.0329 17 C13 -1.8591 -1.7152 -4.6042 C.2 1 noname -0.0354 18 C14 4.9207 -2.1797 -4.3306 C.2 1 noname 0.0360 19 C15 -1.0359 -2.6103 -5.3711 C.2 1 noname 0.0395 20 C16 -3.2690 -1.8927 -4.8235 C.2 1 noname 0.0163 21 O3 5.5729 -3.2052 -4.6228 O.2 1 noname -0.2979 22 C17 5.1496 -0.9363 -5.0607 C.3 1 noname 0.0095 23 N3 -1.5612 -3.5484 -6.2139 N.2 1 noname -0.2648 24 N4 0.2961 -2.5211 -5.2549 N.3 1 noname -0.1126 25 N5 -3.7615 -2.8245 -5.6934 N.2 1 noname -0.2831 26 C18 -4.2075 -1.0477 -4.0910 C.3 1 noname 0.0442 27 C19 -2.9156 -3.6524 -6.3798 C.2 1 noname 0.0718 28 C20 -5.1250 -1.9255 -3.2373 C.3 1 noname -0.0598 29 N6 -3.4160 -4.5696 -7.2189 N.3 1 noname -0.0806 30 H1 2.9057 -1.6095 -0.9840 H 1 noname 0.0453 31 H2 1.5772 -2.0985 -2.2332 H 1 noname 0.0453 32 H3 1.7434 2.8384 1.6191 H 1 noname 0.0265 33 H4 2.8275 2.9127 0.2093 H 1 noname 0.0265 34 H5 1.3031 3.8317 0.2093 H 1 noname 0.0265 35 H6 0.4197 1.2227 1.9103 H 1 noname 0.0265 36 H7 -0.8988 1.3397 0.7202 H 1 noname 0.0265 37 H8 0.1769 -0.0785 0.7202 H 1 noname 0.0265 38 H9 0.4516 -1.9364 -3.1460 H 1 noname 0.0646 39 H10 2.6839 -0.8369 -3.9041 H 1 noname 0.0446 40 H11 4.0124 -0.3479 -2.6550 H 1 noname 0.0446 41 H12 -2.0766 2.4485 -2.4623 H 1 noname 0.0650 42 H13 3.8841 -3.1012 -2.8674 H 1 noname 0.1310 43 H14 -2.9514 0.7243 -4.0295 H 1 noname 0.0630 44 H15 5.2996 -0.1214 -4.3525 H 1 noname 0.0324 45 H16 6.0353 -1.0407 -5.6874 H 1 noname 0.0324 46 H17 4.2847 -0.7185 -5.6874 H 1 noname 0.0324 47 H18 0.8565 -3.3602 -5.2111 H 1 noname 0.1258 48 H19 0.7396 -1.6148 -5.2111 H 1 noname 0.1258 49 H20 -3.6027 -0.4462 -3.4124 H 1 noname 0.0329 50 H21 -4.8257 -0.5620 -4.8459 H 1 noname 0.0329 51 H22 -4.9286 -1.7376 -2.1818 H 1 noname 0.0234 52 H23 -6.1652 -1.6891 -3.4611 H 1 noname 0.0234 53 H24 -4.9347 -2.9752 -3.4611 H 1 noname 0.0234 54 H25 -4.3724 -4.4963 -7.5351 H 1 noname 0.1273 55 H26 -2.8367 -5.3341 -7.5351 H 1 noname 0.1273 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 4 8 1 8 4 9 1 9 5 10 2 10 5 11 1 11 6 12 1 12 7 10 1 13 10 13 1 14 11 14 2 15 12 15 1 16 13 16 2 17 14 17 1 18 14 16 1 19 15 18 1 20 17 19 2 21 17 20 1 22 18 21 2 23 18 22 1 24 19 23 1 25 19 24 1 26 20 25 2 27 20 26 1 28 23 27 2 29 25 27 1 30 26 28 1 31 27 29 1 32 6 30 1 33 6 31 1 34 8 32 1 35 8 33 1 36 8 34 1 37 9 35 1 38 9 36 1 39 9 37 1 40 11 38 1 41 12 39 1 42 12 40 1 43 13 41 1 44 15 42 1 45 16 43 1 46 22 44 1 47 22 45 1 48 22 46 1 49 24 47 1 50 24 48 1 51 26 49 1 52 26 50 1 53 28 51 1 54 28 52 1 55 28 53 1 56 29 54 1 57 29 55 1 @SUBSTRUCTURE 1 noname 1