@MOLECULE DB06480 51 53 1 SMALL USER_CHARGES @ATOM 1 Cl1 -0.9522 -1.8527 3.5938 Cl 1 noname -0.0835 2 C1 0.0345 -0.9039 2.6077 C.2 1 noname -0.0254 3 C2 -0.4195 0.3721 2.1646 C.2 1 noname 0.0180 4 C3 1.3110 -1.3767 2.2222 C.2 1 noname 0.0124 5 N1 -1.6415 0.8159 2.4893 N.3 1 noname -0.1412 6 C4 0.4542 1.1631 1.3703 C.2 1 noname -0.0138 7 C5 2.1466 -0.5946 1.3894 C.2 1 noname -0.0113 8 C6 1.7274 0.7059 0.9934 C.2 1 noname 0.0353 9 C7 0.2071 2.4861 0.8171 C.3 1 noname 0.0369 10 C8 3.3812 -1.2670 0.9667 C.2 1 noname 0.0174 11 O1 2.3955 1.6125 0.2156 O.3 1 noname -0.2658 12 C9 1.6299 2.8249 0.3404 C.3 1 noname 0.0576 13 O2 3.9006 -2.2184 1.5892 O.2 1 noname -0.2938 14 N2 3.9425 -0.6966 -0.2746 N.3 1 noname -0.0738 15 C10 5.3237 -1.1953 -0.5004 C.3 1 noname 0.0168 16 C11 5.6563 -0.9164 -1.9930 C.3 1 noname -0.0244 17 C12 6.3677 -0.6450 0.5583 C.3 1 noname -0.0244 18 C13 7.0482 -0.2999 -2.3213 C.3 1 noname -0.0003 19 C14 7.0458 0.6843 0.1202 C.3 1 noname -0.0003 20 N3 7.6143 0.5887 -1.2655 N.3 1 noname -0.3030 21 C15 7.8020 1.9329 -1.8090 C.3 1 noname 0.0004 22 C16 8.7656 1.8732 -2.9960 C.3 1 noname -0.0168 23 C17 8.9620 3.2799 -3.5648 C.3 1 noname 0.0475 24 O3 9.8563 3.2244 -4.6664 O.3 1 noname -0.3845 25 C18 10.0386 4.5300 -5.1942 C.3 1 noname 0.0356 26 H1 1.6534 -2.3515 2.5697 H 1 noname 0.0647 27 H2 -1.8035 1.8052 2.6116 H 1 noname 0.1243 28 H3 -2.4006 0.1609 2.6116 H 1 noname 0.1243 29 H4 -0.4515 2.3760 -0.0444 H 1 noname 0.0341 30 H5 -0.0727 3.1493 1.6357 H 1 noname 0.0341 31 H6 1.5575 3.2313 -0.6684 H 1 noname 0.0575 32 H7 2.1185 3.4009 1.1263 H 1 noname 0.0575 33 H8 3.4517 -0.0565 -0.8826 H 1 noname 0.1316 34 H9 5.3275 -2.2721 -0.3316 H 1 noname 0.0470 35 H10 5.6627 -1.8976 -2.4678 H 1 noname 0.0295 36 H11 4.9327 -0.1639 -2.3065 H 1 noname 0.0295 37 H12 5.7960 -0.4010 1.4537 H 1 noname 0.0295 38 H13 7.1703 -1.3809 0.6079 H 1 noname 0.0295 39 H14 7.7469 -1.1341 -2.3840 H 1 noname 0.0431 40 H15 6.9001 0.3529 -3.1816 H 1 noname 0.0431 41 H16 6.2604 1.4379 0.0641 H 1 noname 0.0431 42 H17 7.9011 0.8364 0.7787 H 1 noname 0.0431 43 H18 6.8286 2.2409 -2.1909 H 1 noname 0.0431 44 H19 8.2860 2.5104 -1.0214 H 1 noname 0.0431 45 H20 9.7309 1.5555 -2.6019 H 1 noname 0.0303 46 H21 8.2736 1.2861 -3.7714 H 1 noname 0.0303 47 H22 8.0103 3.6124 -3.9793 H 1 noname 0.0566 48 H23 9.4676 3.8818 -2.8097 H 1 noname 0.0566 49 H24 10.1380 5.2424 -4.3753 H 1 noname 0.0529 50 H25 10.9402 4.5518 -5.8063 H 1 noname 0.0529 51 H26 9.1774 4.7979 -5.8063 H 1 noname 0.0529 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 6 8 2 8 6 9 1 9 7 10 1 10 7 8 1 11 8 11 1 12 9 12 1 13 10 13 2 14 10 14 1 15 11 12 1 16 14 15 1 17 15 16 1 18 15 17 1 19 16 18 1 20 17 19 1 21 18 20 1 22 19 20 1 23 20 21 1 24 21 22 1 25 22 23 1 26 23 24 1 27 24 25 1 28 4 26 1 29 5 27 1 30 5 28 1 31 9 29 1 32 9 30 1 33 12 31 1 34 12 32 1 35 14 33 1 36 15 34 1 37 16 35 1 38 16 36 1 39 17 37 1 40 17 38 1 41 18 39 1 42 18 40 1 43 19 41 1 44 19 42 1 45 21 43 1 46 21 44 1 47 22 45 1 48 22 46 1 49 23 47 1 50 23 48 1 51 25 49 1 52 25 50 1 53 25 51 1 @SUBSTRUCTURE 1 noname 1