@MOLECULE 50365511 47 51 1 SMALL USER_CHARGES @ATOM 1 O1 -1.4744 3.7929 2.2706 O.2 1 noname -0.2840 2 C1 -1.1677 2.5976 2.0717 C.2 1 noname 0.0461 3 N1 -1.5853 1.6486 2.9207 N.3 1 noname -0.0695 4 C2 -0.3936 2.2527 0.9700 C.2 1 noname 0.0615 5 C3 -2.8014 1.8100 3.6158 C.3 1 noname -0.0085 6 N2 0.0008 1.0048 0.6493 N.2 1 noname -0.1833 7 C4 0.0997 3.1388 0.0198 C.2 1 noname -0.0288 8 C5 0.7077 1.0810 -0.4624 C.2 1 noname -0.0290 9 N3 0.7727 2.3767 -0.8357 N.3 1 noname -0.0636 10 C6 1.3598 0.0825 -1.2160 C.2 1 noname 0.0820 11 C7 1.4269 2.8280 -1.9051 C.2 1 noname -0.0685 12 N4 2.0023 0.5503 -2.3092 N.2 1 noname -0.2069 13 N5 1.4947 -1.2197 -0.9019 N.3 1 noname -0.0765 14 C8 2.0832 1.8569 -2.7033 C.2 1 noname 0.0302 15 C9 0.4721 -2.1774 -1.2564 C.3 1 noname 0.0282 16 C10 2.7677 -1.5795 -0.3326 C.3 1 noname 0.0282 17 C11 2.8280 2.1946 -3.8745 C.2 1 noname 0.0011 18 C12 1.0963 -3.5300 -1.7211 C.3 1 noname 0.0599 19 C13 3.4294 -2.5703 -1.3333 C.3 1 noname 0.0599 20 C14 3.4887 1.2007 -4.6668 C.2 1 noname 0.0184 21 C15 2.9526 3.5636 -4.3249 C.2 1 noname -0.0246 22 O2 2.5333 -3.5279 -1.9797 O.3 1 noname -0.3786 23 C16 4.2068 1.5548 -5.8117 C.2 1 noname -0.0506 24 C17 3.6001 -0.1960 -4.5614 C.2 1 noname 0.0325 25 C18 3.6833 3.9328 -5.4913 C.2 1 noname -0.0402 26 N6 4.7085 0.4299 -6.3441 N.3 1 noname -0.0151 27 C19 4.3176 2.9041 -6.2413 C.2 1 noname -0.0261 28 N7 4.3517 -0.5919 -5.6099 N.2 1 noname -0.2941 29 H1 -0.9993 0.8337 3.0335 H 1 noname 0.1310 30 H2 -2.6125 1.7849 4.6890 H 1 noname 0.0396 31 H3 -3.2487 2.7672 3.3479 H 1 noname 0.0396 32 H4 -3.4830 1.0027 3.3479 H 1 noname 0.0396 33 H5 -0.0183 4.2206 -0.0424 H 1 noname 0.0820 34 H6 1.4252 3.8987 -2.1093 H 1 noname 0.0819 35 H7 -0.0723 -2.3636 -0.3306 H 1 noname 0.0459 36 H8 -0.0413 -1.7375 -2.1114 H 1 noname 0.0459 37 H9 3.3585 -0.6638 -0.3060 H 1 noname 0.0459 38 H10 2.5472 -2.1128 0.5921 H 1 noname 0.0459 39 H11 0.9805 -4.2277 -0.8917 H 1 noname 0.0580 40 H12 0.6560 -3.7591 -2.6915 H 1 noname 0.0580 41 H13 3.8137 -1.9694 -2.1576 H 1 noname 0.0580 42 H14 4.1076 -3.1939 -0.7509 H 1 noname 0.0580 43 H15 2.4707 4.3585 -3.7556 H 1 noname 0.0629 44 H16 3.1787 -0.8546 -3.8020 H 1 noname 0.0863 45 H17 3.7553 4.9752 -5.8019 H 1 noname 0.0623 46 H18 5.2740 0.3621 -7.1783 H 1 noname 0.1754 47 H19 4.8849 3.1483 -7.1394 H 1 noname 0.0643 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 4 7 2 7 6 8 2 8 7 9 1 9 8 10 1 10 8 9 1 11 9 11 1 12 10 12 2 13 10 13 1 14 11 14 2 15 12 14 1 16 13 15 1 17 13 16 1 18 14 17 1 19 15 18 1 20 16 19 1 21 17 20 2 22 17 21 1 23 18 22 1 24 19 22 1 25 20 23 1 26 20 24 1 27 21 25 2 28 23 26 1 29 23 27 2 30 24 28 2 31 25 27 1 32 26 28 1 33 3 29 1 34 5 30 1 35 5 31 1 36 5 32 1 37 7 33 1 38 11 34 1 39 15 35 1 40 15 36 1 41 16 37 1 42 16 38 1 43 18 39 1 44 18 40 1 45 19 41 1 46 19 42 1 47 21 43 1 48 24 44 1 49 25 45 1 50 26 46 1 51 27 47 1 @SUBSTRUCTURE 1 noname 1