@MOLECULE 111697 49 52 1 SMALL USER_CHARGES @ATOM 1 O1 1.2394 0.7618 -0.3992 O.2 1 noname -0.2947 2 C1 0.5605 1.7604 -0.0762 C.2 1 noname 0.0404 3 N1 0.8442 3.1681 -0.3768 N.3 1 noname -0.0784 4 C2 -0.7527 1.7801 0.7219 C.3 1 noname 0.0476 5 C3 -0.4645 3.6580 -0.8152 C.3 1 noname 0.0037 6 C4 -1.5836 0.4848 0.4344 C.3 1 noname -0.0259 7 C5 -0.4027 2.1434 2.2088 C.3 1 noname -0.0259 8 C6 -1.4867 2.9755 0.1025 C.3 1 noname -0.0261 9 C7 -2.3779 -0.0000 1.6767 C.3 1 noname 0.0055 10 C8 -0.8233 1.0961 3.2863 C.3 1 noname 0.0055 11 N2 -1.4519 -0.1170 2.7737 N.3 1 noname -0.0900 12 C9 -1.2200 -1.3934 3.2700 C.2 1 noname 0.0559 13 N3 -2.2807 -2.2360 3.5150 N.2 1 noname -0.2414 14 C10 0.1147 -1.8692 3.4844 C.2 1 noname 0.0211 15 C11 -2.1339 -3.5344 3.9185 C.2 1 noname 0.0406 16 C12 1.1700 -1.1227 3.3121 C.1 1 noname -0.0116 17 C13 0.2491 -3.2180 3.8839 C.2 1 noname 0.0305 18 N4 -0.8627 -3.9908 4.0784 N.2 1 noname -0.2628 19 C14 2.1024 -0.4013 3.1560 C.1 1 noname -0.0264 20 C15 1.5775 -3.7879 4.0894 C.3 1 noname 0.0410 21 C16 3.1077 0.3667 2.9964 C.2 1 noname -0.0258 22 C17 3.1322 1.6476 3.6228 C.2 1 noname 0.0130 23 C18 4.2075 -0.0747 2.1889 C.2 1 noname -0.0243 24 N5 4.2482 2.4314 3.4178 N.2 1 noname -0.2633 25 C19 5.3522 0.7619 1.9950 C.2 1 noname -0.0315 26 C20 5.3309 2.0331 2.6408 C.2 1 noname 0.0173 27 N6 6.3749 2.8606 2.4961 N.3 1 noname -0.1209 28 H1 1.7168 3.6711 -0.3012 H 1 noname 0.1309 29 H2 -0.4849 4.7292 -0.6144 H 1 noname 0.0433 30 H3 -0.6160 3.2909 -1.8303 H 1 noname 0.0433 31 H4 -2.3304 0.7598 -0.3103 H 1 noname 0.0290 32 H5 -0.8597 -0.3004 0.2163 H 1 noname 0.0290 33 H6 0.6860 2.1769 2.2516 H 1 noname 0.0290 34 H7 -0.9848 3.0367 2.4349 H 1 noname 0.0290 35 H8 -2.2840 2.5816 -0.5279 H 1 noname 0.0290 36 H9 -1.7221 3.6708 0.9082 H 1 noname 0.0290 37 H10 -3.0805 0.7830 1.9619 H 1 noname 0.0435 38 H11 -2.7376 -1.0102 1.4813 H 1 noname 0.0435 39 H12 0.0943 0.7419 3.7558 H 1 noname 0.0435 40 H13 -1.6005 1.5625 3.8918 H 1 noname 0.0435 41 H14 -2.9936 -4.1781 4.1048 H 1 noname 0.1062 42 H15 1.7751 -3.8727 5.1580 H 1 noname 0.0296 43 H16 1.6237 -4.7761 3.6319 H 1 noname 0.0296 44 H17 2.3255 -3.1404 3.6319 H 1 noname 0.0296 45 H18 2.3169 2.0189 4.2438 H 1 noname 0.0853 46 H19 4.1729 -1.0568 1.7174 H 1 noname 0.0637 47 H20 6.1989 0.4463 1.3854 H 1 noname 0.0656 48 H21 7.3116 2.4870 2.4415 H 1 noname 0.1257 49 H22 6.2250 3.8579 2.4415 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 1 6 4 7 1 7 4 8 1 8 5 8 1 9 6 9 1 10 7 10 1 11 9 11 1 12 10 11 1 13 11 12 1 14 12 13 2 15 12 14 1 16 13 15 1 17 14 16 1 18 14 17 2 19 15 18 2 20 16 19 3 21 17 20 1 22 17 18 1 23 19 21 1 24 21 22 2 25 21 23 1 26 22 24 1 27 23 25 2 28 24 26 2 29 25 26 1 30 26 27 1 31 3 28 1 32 5 29 1 33 5 30 1 34 6 31 1 35 6 32 1 36 7 33 1 37 7 34 1 38 8 35 1 39 8 36 1 40 9 37 1 41 9 38 1 42 10 39 1 43 10 40 1 44 15 41 1 45 20 42 1 46 20 43 1 47 20 44 1 48 22 45 1 49 23 46 1 50 25 47 1 51 27 48 1 52 27 49 1 @SUBSTRUCTURE 1 noname 1