@MOLECULE 125478 48 50 1 SMALL USER_CHARGES @ATOM 1 Cl1 4.3908 -6.6595 -0.0650 Cl 1 noname -0.0352 2 C1 3.6942 -5.1230 -0.0755 C.2 1 noname 0.0422 3 N1 4.4962 -4.0144 0.1270 N.2 1 noname -0.2190 4 C2 2.3018 -4.9952 -0.2911 C.2 1 noname 0.0595 5 C3 4.0120 -2.7119 0.1353 C.2 1 noname -0.0067 6 O1 1.4938 -6.0580 -0.4914 O.3 1 noname -0.2608 7 C4 1.8199 -3.6495 -0.2795 C.2 1 noname 0.0005 8 C5 2.6058 -2.4892 -0.0763 C.2 1 noname 0.0114 9 C6 0.9982 -6.5179 0.7573 C.3 1 noname 0.0424 10 N2 2.0915 -1.2176 -0.0749 N.3 1 noname 0.0167 11 C7 0.9682 -0.3785 -0.2001 C.2 1 noname 0.0637 12 N3 1.5238 0.8694 -0.0281 N.2 1 noname -0.2440 13 C8 -0.4674 -0.4506 -0.4359 C.2 1 noname 0.0147 14 C9 0.8391 2.0522 -0.0600 C.2 1 noname 0.0221 15 C10 -1.3428 -1.5575 -0.6500 C.2 1 noname 0.0827 16 C11 -1.1638 0.8096 -0.4646 C.2 1 noname 0.0078 17 C12 -0.5490 2.0580 -0.2830 C.2 1 noname -0.0223 18 N4 -2.7001 -1.3841 -0.8570 N.2 1 noname -0.2171 19 N5 -0.8618 -2.8279 -0.6567 N.2 1 noname -0.2385 20 C13 -1.3132 3.3014 -0.3237 C.3 1 noname 0.0856 21 C14 -3.5394 -2.4325 -1.0614 C.2 1 noname 0.0964 22 C15 -1.6908 -3.8939 -0.8607 C.2 1 noname 0.0686 23 O2 -1.9375 3.4320 -1.5924 O.3 1 noname -0.3856 24 C16 -2.3820 3.2792 0.7709 C.3 1 noname -0.0320 25 C17 -0.3724 4.4860 -0.0939 C.3 1 noname -0.0320 26 N6 -3.0190 -3.6762 -1.0600 N.2 1 noname -0.2273 27 N7 -4.8500 -2.2357 -1.2593 N.3 1 noname -0.0771 28 C18 -1.1574 -5.2529 -0.8648 C.3 1 noname 0.0696 29 H1 4.7115 -1.8927 0.3020 H 1 noname 0.0857 30 H2 0.7533 -3.4934 -0.4409 H 1 noname 0.0668 31 H3 0.9942 -7.6079 0.7674 H 1 noname 0.0535 32 H4 1.6373 -6.1495 1.5598 H 1 noname 0.0535 33 H5 -0.0172 -6.1495 0.9032 H 1 noname 0.0535 34 H6 2.9033 -0.6410 0.0939 H 1 noname 0.1358 35 H7 1.3929 2.9789 0.0904 H 1 noname 0.0843 36 H8 -2.2401 0.8191 -0.6371 H 1 noname 0.0635 37 H9 -2.1150 2.5602 -1.9529 H 1 noname 0.2112 38 H10 -2.6254 2.2464 1.0201 H 1 noname 0.0263 39 H11 -2.0043 3.7877 1.6579 H 1 noname 0.0263 40 H12 -3.2778 3.7877 0.4143 H 1 noname 0.0263 41 H13 -0.2450 4.6464 0.9767 H 1 noname 0.0263 42 H14 0.5959 4.2742 -0.5473 H 1 noname 0.0263 43 H15 -0.7979 5.3812 -0.5473 H 1 noname 0.0263 44 H16 -5.2140 -1.2966 -1.3339 H 1 noname 0.1273 45 H17 -5.4738 -3.0265 -1.3339 H 1 noname 0.1273 46 H18 -1.0236 -5.5938 0.1619 H 1 noname 0.0312 47 H19 -1.8536 -5.9149 -1.3796 H 1 noname 0.0312 48 H20 -0.1967 -5.2646 -1.3796 H 1 noname 0.0312 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 1 6 4 7 2 7 5 8 2 8 6 9 1 9 7 8 1 10 8 10 1 11 10 11 1 12 11 12 2 13 11 13 1 14 12 14 1 15 13 15 1 16 13 16 2 17 14 17 2 18 15 18 2 19 15 19 1 20 16 17 1 21 17 20 1 22 18 21 1 23 19 22 2 24 20 23 1 25 20 24 1 26 20 25 1 27 21 26 2 28 21 27 1 29 22 28 1 30 22 26 1 31 5 29 1 32 7 30 1 33 9 31 1 34 9 32 1 35 9 33 1 36 10 34 1 37 14 35 1 38 16 36 1 39 23 37 1 40 24 38 1 41 24 39 1 42 24 40 1 43 25 41 1 44 25 42 1 45 25 43 1 46 27 44 1 47 27 45 1 48 28 46 1 49 28 47 1 50 28 48 1 @SUBSTRUCTURE 1 noname 1