@MOLECULE DB07174 55 57 1 SMALL USER_CHARGES @ATOM 1 O1 3.0816 0.1684 -0.6261 O.2 1 noname -0.2625 2 C1 1.9466 0.5901 -0.3154 C.2 1 noname 0.1513 3 N1 0.9612 -0.1913 0.3644 N.3 1 noname -0.1150 4 C2 1.4379 2.0286 -0.6224 C.3 1 noname 0.1428 5 C3 -0.3284 0.1845 0.4906 C.2 1 noname 0.0148 6 C4 1.3579 -1.4193 0.9327 C.3 1 noname 0.0132 7 O2 0.0295 2.0656 -0.9683 O.3 1 noname -0.2568 8 C5 2.2598 2.6270 -1.7657 C.3 1 noname -0.0269 9 C6 1.5425 2.8191 0.6833 C.3 1 noname -0.0269 10 C7 -0.8244 1.3533 -0.1648 C.2 1 noname 0.0291 11 C8 -1.1777 -0.5791 1.2942 C.2 1 noname -0.0069 12 C9 1.1840 -2.5376 -0.0969 C.3 1 noname -0.0159 13 C10 -2.1630 1.8002 -0.0990 C.2 1 noname -0.0158 14 C11 -2.5481 -0.1698 1.3906 C.2 1 noname -0.0401 15 C12 1.6144 -3.8700 0.5198 C.3 1 noname 0.0475 16 C13 -3.0150 1.0052 0.6872 C.2 1 noname -0.0329 17 C14 -3.4592 -0.9434 2.1850 C.2 1 noname -0.0354 18 O3 1.4530 -4.9079 -0.4358 O.3 1 noname -0.3844 19 C15 -3.3379 -2.3652 2.3610 C.2 1 noname 0.0395 20 C16 -4.5808 -0.3673 2.8760 C.2 1 noname 0.0163 21 C17 1.8525 -6.1445 0.1366 C.3 1 noname 0.0356 22 N2 -4.2073 -3.0852 3.1304 N.2 1 noname -0.2648 23 N3 -2.3348 -3.0079 1.7475 N.3 1 noname -0.1126 24 N4 -5.4471 -1.1200 3.6178 N.2 1 noname -0.2831 25 C18 -4.8018 1.0728 2.7819 C.3 1 noname 0.0442 26 C19 -5.2598 -2.4689 3.7511 C.2 1 noname 0.0718 27 C20 -4.7483 1.6895 4.1811 C.3 1 noname -0.0598 28 N5 -6.1112 -3.1900 4.4931 N.3 1 noname -0.0806 29 H1 2.4225 -1.3107 1.1399 H 1 noname 0.0440 30 H2 0.6590 -1.5981 1.7498 H 1 noname 0.0440 31 H3 2.6896 1.8233 -2.3637 H 1 noname 0.0265 32 H4 1.6150 3.2420 -2.3935 H 1 noname 0.0265 33 H5 3.0603 3.2420 -1.3546 H 1 noname 0.0265 34 H6 1.6098 2.1270 1.5227 H 1 noname 0.0265 35 H7 2.4333 3.4468 0.6577 H 1 noname 0.0265 36 H8 0.6590 3.4468 0.7999 H 1 noname 0.0265 37 H9 -0.7902 -1.4516 1.8202 H 1 noname 0.0646 38 H10 0.1158 -2.6152 -0.2998 H 1 noname 0.0303 39 H11 1.8793 -2.3278 -0.9097 H 1 noname 0.0303 40 H12 -2.5130 2.6932 -0.6170 H 1 noname 0.0650 41 H13 2.6852 -3.8204 0.7172 H 1 noname 0.0566 42 H14 0.9218 -4.1078 1.3271 H 1 noname 0.0566 43 H15 -4.0605 1.3064 0.7527 H 1 noname 0.0630 44 H16 1.8274 -6.0668 1.2235 H 1 noname 0.0529 45 H17 1.1715 -6.9316 -0.1872 H 1 noname 0.0529 46 H18 2.8652 -6.3845 -0.1872 H 1 noname 0.0529 47 H19 -2.4287 -3.9866 1.5163 H 1 noname 0.1258 48 H20 -1.4849 -2.5137 1.5163 H 1 noname 0.1258 49 H21 -3.9593 1.4690 2.2150 H 1 noname 0.0329 50 H22 -5.8176 1.1962 2.4064 H 1 noname 0.0329 51 H23 -4.7197 0.8955 4.9273 H 1 noname 0.0234 52 H24 -3.8542 2.3062 4.2724 H 1 noname 0.0234 53 H25 -5.6328 2.3062 4.3404 H 1 noname 0.0234 54 H26 -6.9974 -2.7943 4.7728 H 1 noname 0.1273 55 H27 -5.8668 -4.1292 4.7728 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 1 23 19 22 1 24 19 23 1 25 20 24 2 26 20 25 1 27 22 26 2 28 24 26 1 29 25 27 1 30 26 28 1 31 6 29 1 32 6 30 1 33 8 31 1 34 8 32 1 35 8 33 1 36 9 34 1 37 9 35 1 38 9 36 1 39 11 37 1 40 12 38 1 41 12 39 1 42 13 40 1 43 15 41 1 44 15 42 1 45 16 43 1 46 21 44 1 47 21 45 1 48 21 46 1 49 23 47 1 50 23 48 1 51 25 49 1 52 25 50 1 53 27 51 1 54 27 52 1 55 27 53 1 56 28 54 1 57 28 55 1 @SUBSTRUCTURE 1 noname 1