@MOLECULE 115932 71 75 1 SMALL USER_CHARGES @ATOM 1 Cl1 2.2123 -2.4109 -0.1964 Cl 1 noname -0.0713 2 C1 0.7898 -1.5935 0.1963 C.2 1 noname 0.0351 3 C2 0.5358 -1.1353 1.5185 C.2 1 noname 0.0289 4 C3 -0.2065 -1.3318 -0.7751 C.2 1 noname 0.0134 5 C4 1.5726 -1.4079 2.4981 C.2 1 noname 0.0256 6 C5 -0.6529 -0.4610 1.9322 C.2 1 noname -0.0010 7 C6 -1.4156 -0.6358 -0.4311 C.2 1 noname -0.0049 8 O1 1.8940 -2.5774 2.8007 O.2 1 noname -0.2929 9 N1 2.2367 -0.2299 3.1266 N.3 1 noname -0.0652 10 C7 -1.6218 -0.1996 0.9395 C.2 1 noname -0.0162 11 C8 -2.4409 -0.3781 -1.4271 C.2 1 noname 0.0475 12 C9 3.0376 -0.8081 4.1879 C.3 1 noname 0.0218 13 C10 1.4494 0.7201 3.9484 C.3 1 noname 0.0077 14 N2 -3.4938 0.3893 -0.9825 N.2 1 noname -0.2227 15 C11 -2.4716 -0.8426 -2.7954 C.2 1 noname 0.0402 16 C12 2.1861 -0.9945 5.4838 C.3 1 noname 0.0241 17 C13 1.0571 0.0419 5.2661 C.3 1 noname -0.0229 18 C14 -4.5739 0.7439 -1.7285 C.2 1 noname 0.0454 19 C15 -1.5933 -1.5851 -3.4538 C.1 1 noname -0.0101 20 C16 -3.5949 -0.4663 -3.5506 C.2 1 noname 0.0369 21 N3 3.0060 -0.9189 6.7398 N.3 1 noname -0.2989 22 N4 -4.5892 0.2937 -3.0156 N.2 1 noname -0.2313 23 C17 -0.8181 -2.2569 -4.0895 C.1 1 noname -0.0269 24 C18 -3.6981 -0.9003 -4.9408 C.3 1 noname 0.0467 25 C19 2.1801 -0.7951 8.0065 C.3 1 noname -0.0012 26 C20 4.1045 -1.9664 6.7431 C.3 1 noname -0.0012 27 C21 0.0480 -2.9948 -4.7796 C.2 1 noname -0.0258 28 C22 -4.9605 -1.7461 -5.1187 C.3 1 noname -0.0597 29 C23 2.6787 -1.5559 9.2711 C.3 1 noname -0.0377 30 C24 3.7562 -3.2715 7.5020 C.3 1 noname -0.0377 31 C25 1.4512 -2.8646 -4.5370 C.2 1 noname 0.0129 32 C26 -0.3950 -3.9344 -5.7687 C.2 1 noname -0.0243 33 C27 3.2684 -2.9646 8.9491 C.3 1 noname -0.0418 34 N5 2.3052 -3.6598 -5.2789 N.2 1 noname -0.2633 35 C28 0.5046 -4.7450 -6.5225 C.2 1 noname -0.0315 36 C29 2.2807 -4.0450 9.3942 C.3 1 noname -0.0624 37 C30 1.8868 -4.5655 -6.2324 C.2 1 noname 0.0173 38 N6 2.7979 -5.2892 -6.8971 N.3 1 noname -0.1209 39 H1 -0.0411 -1.6695 -1.7982 H 1 noname 0.0645 40 H2 -0.8146 -0.1574 2.9664 H 1 noname 0.0631 41 H3 -2.5251 0.3367 1.2300 H 1 noname 0.0629 42 H4 3.3171 -1.7980 3.8273 H 1 noname 0.0452 43 H5 3.8087 -0.0673 4.3992 H 1 noname 0.0452 44 H6 2.1218 1.5425 4.1925 H 1 noname 0.0436 45 H7 0.5304 0.9135 3.3950 H 1 noname 0.0436 46 H8 1.7729 -1.9838 5.6802 H 1 noname 0.0481 47 H9 1.1211 0.7871 6.0590 H 1 noname 0.0296 48 H10 0.1254 -0.4991 5.1006 H 1 noname 0.0296 49 H11 -5.3798 1.3529 -1.3191 H 1 noname 0.1061 50 H12 -3.8247 0.0081 -5.5298 H 1 noname 0.0329 51 H13 -2.8398 -1.5488 -5.1168 H 1 noname 0.0329 52 H14 2.2318 0.2631 8.2627 H 1 noname 0.0430 53 H15 1.2219 -1.2479 7.7518 H 1 noname 0.0430 54 H16 4.2320 -2.2506 5.6985 H 1 noname 0.0430 55 H17 4.9314 -1.5123 7.2891 H 1 noname 0.0430 56 H18 -5.3596 -2.0135 -4.1403 H 1 noname 0.0234 57 H19 -5.7061 -1.1743 -5.6713 H 1 noname 0.0234 58 H20 -4.7153 -2.6531 -5.6713 H 1 noname 0.0234 59 H21 3.5059 -0.9672 9.6677 H 1 noname 0.0282 60 H22 1.7936 -1.7330 9.8821 H 1 noname 0.0282 61 H23 2.9101 -3.7150 6.9771 H 1 noname 0.0282 62 H24 4.6887 -3.8273 7.6004 H 1 noname 0.0282 63 H25 1.8617 -2.1729 -3.8013 H 1 noname 0.0853 64 H26 -1.4638 -4.0371 -5.9560 H 1 noname 0.0637 65 H27 4.1931 -2.9830 9.5260 H 1 noname 0.0301 66 H28 0.1580 -5.4561 -7.2723 H 1 noname 0.0656 67 H29 2.2478 -4.0809 10.4831 H 1 noname 0.0233 68 H30 1.2884 -3.8113 9.0083 H 1 noname 0.0233 69 H31 2.6020 -5.0124 9.0083 H 1 noname 0.0233 70 H32 2.5973 -6.2468 -7.1476 H 1 noname 0.1257 71 H33 3.6853 -4.8769 -7.1476 H 1 noname 0.1257 @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 5 8 2 8 5 9 1 9 6 10 2 10 7 11 1 11 7 10 1 12 9 12 1 13 9 13 1 14 11 14 2 15 11 15 1 16 16 12 1 17 13 17 1 18 14 18 1 19 15 19 1 20 15 20 2 21 16 21 1 22 16 17 1 23 18 22 2 24 19 23 3 25 20 24 1 26 20 22 1 27 21 25 1 28 21 26 1 29 23 27 1 30 24 28 1 31 25 29 1 32 26 30 1 33 27 31 2 34 27 32 1 35 29 33 1 36 30 33 1 37 31 34 1 38 32 35 2 39 33 36 1 40 34 37 2 41 35 37 1 42 37 38 1 43 4 39 1 44 6 40 1 45 10 41 1 46 12 42 1 47 12 43 1 48 13 44 1 49 13 45 1 50 16 46 1 51 17 47 1 52 17 48 1 53 18 49 1 54 24 50 1 55 24 51 1 56 25 52 1 57 25 53 1 58 26 54 1 59 26 55 1 60 28 56 1 61 28 57 1 62 28 58 1 63 29 59 1 64 29 60 1 65 30 61 1 66 30 62 1 67 31 63 1 68 32 64 1 69 33 65 1 70 35 66 1 71 36 67 1 72 36 68 1 73 36 69 1 74 38 70 1 75 38 71 1 @SUBSTRUCTURE 1 noname 1