@MOLECULE DB06833 53 56 1 SMALL USER_CHARGES @ATOM 1 N1 0.7372 0.0048 -0.3232 N.3 1 noname -0.0507 2 C1 1.1586 -1.2977 -0.0082 C.2 1 noname -0.0325 3 C2 -0.2605 0.3781 -1.1939 C.2 1 noname -0.0770 4 C3 1.2637 1.1629 0.1820 C.2 1 noname -0.0880 5 C4 2.2423 -1.5664 0.9237 C.2 1 noname -0.0590 6 C5 0.5227 -2.4475 -0.6157 C.2 1 noname -0.0590 7 C6 -0.3116 1.7953 -1.2603 C.2 1 noname -0.0260 8 C7 -1.1734 -0.3967 -1.9804 C.2 1 noname -0.0405 9 C8 0.6422 2.2703 -0.3696 C.2 1 noname -0.0218 10 C9 2.6601 -2.8950 1.2339 C.2 1 noname -0.0660 11 C10 0.9012 -3.7853 -0.3392 C.2 1 noname -0.0660 12 C11 -1.2264 2.4912 -2.1206 C.2 1 noname -0.0384 13 C12 -2.0913 0.2659 -2.8334 C.2 1 noname -0.0505 14 C13 0.9892 3.6448 -0.0060 C.3 1 noname 0.0225 15 C14 1.9723 -3.9766 0.5904 C.2 1 noname -0.0845 16 C15 -2.1039 1.6886 -2.9002 C.2 1 noname -0.0538 17 N2 -0.2030 4.1987 0.5894 N.3 1 noname -0.3123 18 C16 2.3859 -5.3423 0.8994 C.3 1 noname -0.0068 19 C17 0.0755 5.5963 0.9343 C.3 1 noname -0.0016 20 C18 -1.2201 6.1943 1.4444 C.3 1 noname -0.0288 21 C19 -0.9722 7.6191 2.0384 C.3 1 noname -0.0492 22 C20 -2.2830 6.0339 0.3079 C.3 1 noname -0.0492 23 C21 -2.2236 8.5296 1.8184 C.3 1 noname -0.0530 24 C22 -2.3669 7.3124 -0.5497 C.3 1 noname -0.0530 25 C23 -2.7290 8.5618 0.3248 C.3 1 noname -0.0533 26 H1 2.0653 1.1982 0.9198 H 1 noname 0.0799 27 H2 2.7616 -0.7399 1.4087 H 1 noname 0.0642 28 H3 -0.2912 -2.2966 -1.3249 H 1 noname 0.0642 29 H4 -1.1697 -1.4856 -1.9299 H 1 noname 0.0642 30 H5 3.4739 -3.0766 1.9359 H 1 noname 0.0626 31 H6 0.3947 -4.6239 -0.8169 H 1 noname 0.0626 32 H7 -1.2535 3.5793 -2.1790 H 1 noname 0.0629 33 H8 -2.7864 -0.3176 -3.4370 H 1 noname 0.0623 34 H9 1.7521 3.6021 0.7713 H 1 noname 0.0479 35 H10 1.1798 4.1958 -0.9270 H 1 noname 0.0479 36 H11 -2.8089 2.1798 -3.5708 H 1 noname 0.0622 37 H12 -1.0696 3.7014 0.7371 H 1 noname 0.1225 38 H13 2.4257 -5.4740 1.9807 H 1 noname 0.0279 39 H14 1.6685 -6.0442 0.4741 H 1 noname 0.0279 40 H15 3.3721 -5.5283 0.4741 H 1 noname 0.0279 41 H16 0.7845 5.5804 1.7621 H 1 noname 0.0430 42 H17 0.3342 6.1037 0.0049 H 1 noname 0.0430 43 H18 -1.6125 5.6503 2.3036 H 1 noname 0.0315 44 H19 -0.8660 7.4923 3.1158 H 1 noname 0.0270 45 H20 -0.1612 8.0604 1.4591 H 1 noname 0.0270 46 H21 -1.9195 5.2471 -0.3532 H 1 noname 0.0270 47 H22 -3.2519 5.9308 0.7964 H 1 noname 0.0270 48 H23 -3.0260 8.0733 2.3980 H 1 noname 0.0267 49 H24 -1.8947 9.5434 2.0469 H 1 noname 0.0267 50 H25 -1.3625 7.4824 -0.9376 H 1 noname 0.0267 51 H26 -3.1984 7.1604 -1.2379 H 1 noname 0.0267 52 H27 -3.8173 8.5634 0.3856 H 1 noname 0.0266 53 H28 -2.2080 9.3983 -0.1409 H 1 noname 0.0266 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 2 5 2 5 2 6 1 6 3 7 2 7 3 8 1 8 4 9 2 9 5 10 1 10 6 11 2 11 7 12 1 12 7 9 1 13 8 13 2 14 9 14 1 15 10 15 2 16 11 15 1 17 12 16 2 18 13 16 1 19 14 17 1 20 15 18 1 21 17 19 1 22 19 20 1 23 20 21 1 24 20 22 1 25 21 23 1 26 22 24 1 27 23 25 1 28 24 25 1 29 4 26 1 30 5 27 1 31 6 28 1 32 8 29 1 33 10 30 1 34 11 31 1 35 12 32 1 36 13 33 1 37 14 34 1 38 14 35 1 39 16 36 1 40 17 37 1 41 18 38 1 42 18 39 1 43 18 40 1 44 19 41 1 45 19 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 23 49 1 53 24 50 1 54 24 51 1 55 25 52 1 56 25 53 1 @SUBSTRUCTURE 1 noname 1