@MOLECULE 111618 47 50 1 SMALL USER_CHARGES @ATOM 1 N1 -2.7104 -2.8816 0.8655 N.2 1 noname -0.2412 2 C1 -3.7189 -2.0379 0.4611 C.2 1 noname 0.0560 3 C2 -2.8697 -4.2306 0.8774 C.2 1 noname 0.0407 4 N2 -3.3798 -0.7316 0.3631 N.3 1 noname -0.0883 5 C3 -4.9889 -2.5621 0.0823 C.2 1 noname 0.0213 6 N3 -4.0664 -4.7459 0.4801 N.2 1 noname -0.2626 7 C4 -3.7134 0.1818 1.4204 C.3 1 noname 0.0174 8 C5 -2.6003 -0.3702 -0.7936 C.3 1 noname 0.0174 9 C6 -5.9786 -1.8167 -0.2819 C.1 1 noname -0.0116 10 C7 -5.1252 -3.9715 0.0900 C.2 1 noname 0.0305 11 C8 -2.5786 1.2135 1.6585 C.3 1 noname 0.0118 12 C9 -1.2156 0.1161 -0.2911 C.3 1 noname 0.0118 13 C10 -6.8823 -1.0886 -0.6053 C.1 1 noname -0.0264 14 C11 -6.3832 -4.5925 -0.3142 C.3 1 noname 0.0410 15 N4 -1.2634 0.9297 0.9788 N.3 1 noname -0.2977 16 C12 -7.8610 -0.2994 -0.9513 C.2 1 noname -0.0258 17 C13 -0.4998 2.1901 0.7689 C.3 1 noname 0.0098 18 C14 -7.8591 1.0530 -0.5029 C.2 1 noname 0.0130 19 C15 -8.9184 -0.8023 -1.7722 C.2 1 noname -0.0243 20 C16 -0.1295 2.9567 2.0608 C.3 1 noname -0.0360 21 C17 0.9214 2.1119 1.3524 C.3 1 noname -0.0360 22 N5 -8.9242 1.8240 -0.9077 N.2 1 noname -0.2633 23 C18 -10.0012 0.0219 -2.1705 C.2 1 noname -0.0315 24 C19 -9.9666 1.3719 -1.7029 C.2 1 noname 0.0173 25 N6 -10.9551 2.2125 -2.0375 N.3 1 noname -0.1209 26 H1 -2.0575 -4.8831 1.1977 H 1 noname 0.1062 27 H2 -4.5854 0.7256 1.0571 H 1 noname 0.0448 28 H3 -3.7909 -0.4383 2.3134 H 1 noname 0.0448 29 H4 -2.4571 -1.2916 -1.3581 H 1 noname 0.0448 30 H5 -3.1162 0.4743 -1.2505 H 1 noname 0.0448 31 H6 -2.9248 2.1459 1.2126 H 1 noname 0.0444 32 H7 -2.3543 1.1695 2.7243 H 1 noname 0.0444 33 H8 -0.6522 -0.7809 -0.0341 H 1 noname 0.0444 34 H9 -0.8371 0.7979 -1.0527 H 1 noname 0.0444 35 H10 -6.9514 -4.8730 0.5727 H 1 noname 0.0296 36 H11 -6.9626 -3.8860 -0.9086 H 1 noname 0.0296 37 H12 -6.1747 -5.4821 -0.9086 H 1 noname 0.0296 38 H13 -0.9677 2.4505 -0.1805 H 1 noname 0.0467 39 H14 -7.0758 1.4798 0.1234 H 1 noname 0.0853 40 H15 -8.8986 -1.8408 -2.1029 H 1 noname 0.0637 41 H16 -0.0158 4.0355 1.9545 H 1 noname 0.0283 42 H17 -0.5224 2.5388 2.9877 H 1 noname 0.0283 43 H18 1.1781 1.1732 1.8433 H 1 noname 0.0283 44 H19 1.6847 2.6699 0.8100 H 1 noname 0.0283 45 H20 -10.8087 -0.3581 -2.7963 H 1 noname 0.0656 46 H21 -10.7610 3.1956 -2.1635 H 1 noname 0.1257 47 H22 -11.8943 1.8629 -2.1635 H 1 noname 0.1257 @BOND 1 1 2 2 2 1 3 1 3 2 4 1 4 2 5 1 5 3 6 2 6 4 7 1 7 4 8 1 8 5 9 1 9 5 10 2 10 6 10 1 11 7 11 1 12 8 12 1 13 9 13 3 14 10 14 1 15 11 15 1 16 12 15 1 17 13 16 1 18 15 17 1 19 16 18 2 20 16 19 1 21 17 20 1 22 17 21 1 23 18 22 1 24 19 23 2 25 20 21 1 26 22 24 2 27 23 24 1 28 24 25 1 29 3 26 1 30 7 27 1 31 7 28 1 32 8 29 1 33 8 30 1 34 11 31 1 35 11 32 1 36 12 33 1 37 12 34 1 38 14 35 1 39 14 36 1 40 14 37 1 41 17 38 1 42 18 39 1 43 19 40 1 44 20 41 1 45 20 42 1 46 21 43 1 47 21 44 1 48 23 45 1 49 25 46 1 50 25 47 1 @SUBSTRUCTURE 1 noname 1