@MOLECULE 111688 52 55 1 SMALL USER_CHARGES @ATOM 1 O1 1.2394 0.7618 -0.3992 O.2 1 noname -0.2934 2 C1 0.5605 1.7604 -0.0762 C.2 1 noname 0.0442 3 N1 0.8442 3.1681 -0.3768 N.3 1 noname -0.0703 4 C2 -0.7527 1.7801 0.7219 C.3 1 noname 0.0478 5 C3 -0.4645 3.6580 -0.8152 C.3 1 noname 0.0065 6 C4 2.0630 3.8690 -0.2707 C.3 1 noname -0.0057 7 C5 -1.5836 0.4848 0.4344 C.3 1 noname -0.0259 8 C6 -0.4027 2.1434 2.2088 C.3 1 noname -0.0259 9 C7 -1.4867 2.9755 0.1025 C.3 1 noname -0.0258 10 C8 -2.3779 -0.0000 1.6767 C.3 1 noname 0.0055 11 C9 -0.8233 1.0961 3.2863 C.3 1 noname 0.0055 12 N2 -1.4519 -0.1170 2.7737 N.3 1 noname -0.0900 13 C10 -1.2200 -1.3934 3.2700 C.2 1 noname 0.0559 14 N3 -2.2807 -2.2360 3.5150 N.2 1 noname -0.2414 15 C11 0.1147 -1.8692 3.4844 C.2 1 noname 0.0211 16 C12 -2.1339 -3.5344 3.9185 C.2 1 noname 0.0406 17 C13 1.1700 -1.1227 3.3121 C.1 1 noname -0.0116 18 C14 0.2491 -3.2180 3.8839 C.2 1 noname 0.0305 19 N4 -0.8627 -3.9908 4.0784 N.2 1 noname -0.2628 20 C15 2.1024 -0.4013 3.1560 C.1 1 noname -0.0264 21 C16 1.5775 -3.7879 4.0894 C.3 1 noname 0.0410 22 C17 3.1077 0.3667 2.9964 C.2 1 noname -0.0258 23 C18 3.1322 1.6476 3.6228 C.2 1 noname 0.0130 24 C19 4.2075 -0.0747 2.1889 C.2 1 noname -0.0243 25 N5 4.2482 2.4314 3.4178 N.2 1 noname -0.2633 26 C20 5.3522 0.7619 1.9950 C.2 1 noname -0.0315 27 C21 5.3309 2.0331 2.6408 C.2 1 noname 0.0173 28 N6 6.3749 2.8606 2.4961 N.3 1 noname -0.1209 29 H1 -0.4849 4.7292 -0.6144 H 1 noname 0.0435 30 H2 -0.6160 3.2909 -1.8303 H 1 noname 0.0435 31 H3 2.3101 4.0111 0.7813 H 1 noname 0.0399 32 H4 2.8543 3.2973 -0.7558 H 1 noname 0.0399 33 H5 1.9670 4.8404 -0.7558 H 1 noname 0.0399 34 H6 -2.3304 0.7598 -0.3103 H 1 noname 0.0290 35 H7 -0.8597 -0.3004 0.2163 H 1 noname 0.0290 36 H8 0.6860 2.1769 2.2516 H 1 noname 0.0290 37 H9 -0.9848 3.0367 2.4349 H 1 noname 0.0290 38 H10 -2.2840 2.5816 -0.5279 H 1 noname 0.0290 39 H11 -1.7221 3.6708 0.9082 H 1 noname 0.0290 40 H12 -3.0805 0.7830 1.9619 H 1 noname 0.0435 41 H13 -2.7376 -1.0102 1.4813 H 1 noname 0.0435 42 H14 0.0943 0.7419 3.7558 H 1 noname 0.0435 43 H15 -1.6005 1.5625 3.8918 H 1 noname 0.0435 44 H16 -2.9936 -4.1781 4.1048 H 1 noname 0.1062 45 H17 1.7751 -3.8727 5.1580 H 1 noname 0.0296 46 H18 1.6237 -4.7761 3.6319 H 1 noname 0.0296 47 H19 2.3255 -3.1404 3.6319 H 1 noname 0.0296 48 H20 2.3169 2.0189 4.2438 H 1 noname 0.0853 49 H21 4.1729 -1.0568 1.7174 H 1 noname 0.0637 50 H22 6.1989 0.4463 1.3854 H 1 noname 0.0656 51 H23 7.3116 2.4870 2.4415 H 1 noname 0.1257 52 H24 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 3 6 1 6 4 7 1 7 4 8 1 8 4 9 1 9 5 9 1 10 7 10 1 11 8 11 1 12 10 12 1 13 11 12 1 14 12 13 1 15 13 14 2 16 13 15 1 17 14 16 1 18 15 17 1 19 15 18 2 20 16 19 2 21 17 20 3 22 18 21 1 23 18 19 1 24 20 22 1 25 22 23 2 26 22 24 1 27 23 25 1 28 24 26 2 29 25 27 2 30 26 27 1 31 27 28 1 32 5 29 1 33 5 30 1 34 6 31 1 35 6 32 1 36 6 33 1 37 7 34 1 38 7 35 1 39 8 36 1 40 8 37 1 41 9 38 1 42 9 39 1 43 10 40 1 44 10 41 1 45 11 42 1 46 11 43 1 47 16 44 1 48 21 45 1 49 21 46 1 50 21 47 1 51 23 48 1 52 24 49 1 53 26 50 1 54 28 51 1 55 28 52 1 @SUBSTRUCTURE 1 noname 1