@MOLECULE 115931 64 67 1 SMALL USER_CHARGES @ATOM 1 Cl1 3.4939 -0.9351 2.6844 Cl 1 noname -0.0713 2 C1 1.8642 -0.6265 2.9922 C.2 1 noname 0.0351 3 C2 1.4448 -0.0718 4.2342 C.2 1 noname 0.0289 4 C3 0.8705 -0.9120 2.0212 C.2 1 noname 0.0134 5 C4 2.5259 0.2366 5.1890 C.2 1 noname 0.0255 6 C5 0.0726 0.1744 4.5674 C.2 1 noname -0.0010 7 C6 -0.5150 -0.6599 2.2865 C.2 1 noname -0.0049 8 O1 3.0144 -0.6844 5.8786 O.2 1 noname -0.2929 9 N1 3.0504 1.6297 5.3495 N.3 1 noname -0.0653 10 C7 -0.9124 -0.1152 3.5759 C.2 1 noname -0.0162 11 C8 -1.4934 -0.9237 1.2497 C.2 1 noname 0.0475 12 C9 3.3371 1.9117 6.7863 C.3 1 noname 0.0217 13 C10 2.3972 2.7881 4.6512 C.3 1 noname 0.0062 14 N2 -2.6043 -0.1171 1.2945 N.2 1 noname -0.2227 15 C11 -1.4020 -1.9156 0.2030 C.2 1 noname 0.0402 16 C12 2.0378 2.2182 7.5950 C.3 1 noname 0.0223 17 C13 1.0796 3.2805 5.3252 C.3 1 noname -0.0384 18 C14 -3.6510 -0.2007 0.4221 C.2 1 noname 0.0454 19 C15 -0.4326 -2.7864 -0.0387 C.1 1 noname -0.0101 20 C16 -2.4934 -1.9852 -0.6799 C.2 1 noname 0.0369 21 N3 2.3917 2.7039 8.9279 N.3 1 noname -0.3051 22 C17 1.1589 3.2914 6.8840 C.3 1 noname -0.0351 23 N4 -3.5621 -1.1520 -0.5518 N.2 1 noname -0.2313 24 C18 0.4292 -3.5922 -0.2922 C.1 1 noname -0.0269 25 C19 -2.4805 -2.9714 -1.7564 C.3 1 noname 0.0467 26 C20 3.1696 1.6829 9.6280 C.3 1 noname -0.0133 27 C21 1.1723 2.9897 9.6821 C.3 1 noname -0.0133 28 C22 1.3882 -4.4761 -0.5572 C.2 1 noname -0.0258 29 C23 -3.6776 -3.9115 -1.6012 C.3 1 noname -0.0597 30 C24 2.6359 -4.4066 0.1375 C.2 1 noname 0.0129 31 C25 1.2007 -5.5128 -1.5319 C.2 1 noname -0.0243 32 N5 3.5959 -5.3502 -0.1741 N.2 1 noname -0.2633 33 C26 2.2063 -6.4764 -1.8375 C.2 1 noname -0.0315 34 C27 3.4231 -6.3505 -1.1109 C.2 1 noname 0.0173 35 N6 4.4189 -7.2175 -1.3394 N.3 1 noname -0.1209 36 H1 1.1748 -1.3294 1.0613 H 1 noname 0.0645 37 H2 -0.2126 0.5689 5.5427 H 1 noname 0.0631 38 H3 -1.9610 0.0784 3.8019 H 1 noname 0.0629 39 H4 3.7509 0.9858 7.1856 H 1 noname 0.0452 40 H5 3.9366 2.8220 6.7882 H 1 noname 0.0452 41 H6 3.1117 3.6072 4.7340 H 1 noname 0.0435 42 H7 2.1181 2.4054 3.6695 H 1 noname 0.0435 43 H8 1.4691 1.2985 7.7323 H 1 noname 0.0480 44 H9 0.9578 4.3206 5.0227 H 1 noname 0.0280 45 H10 0.3173 2.5452 5.0676 H 1 noname 0.0280 46 H11 -4.5149 0.4594 0.4994 H 1 noname 0.1061 47 H12 0.1421 3.0818 7.2161 H 1 noname 0.0283 48 H13 1.6280 4.2433 7.1325 H 1 noname 0.0283 49 H14 -2.6209 -2.4092 -2.6796 H 1 noname 0.0329 50 H15 -1.5765 -3.5627 -1.6104 H 1 noname 0.0329 51 H16 3.0647 1.8206 10.7041 H 1 noname 0.0394 52 H17 2.8041 0.6941 9.3508 H 1 noname 0.0394 53 H18 4.2199 1.7729 9.3508 H 1 noname 0.0394 54 H19 1.3854 2.9398 10.7499 H 1 noname 0.0394 55 H20 0.8143 3.9878 9.4294 H 1 noname 0.0394 56 H21 0.4080 2.2548 9.4294 H 1 noname 0.0394 57 H22 -3.8799 -4.0703 -0.5419 H 1 noname 0.0234 58 H23 -4.5525 -3.4670 -2.0755 H 1 noname 0.0234 59 H24 -3.4532 -4.8669 -2.0755 H 1 noname 0.0234 60 H25 2.8513 -3.6486 0.8906 H 1 noname 0.0853 61 H26 0.2515 -5.5708 -2.0645 H 1 noname 0.0637 62 H27 2.0544 -7.2600 -2.5797 H 1 noname 0.0656 63 H28 4.2198 -8.2040 -1.4256 H 1 noname 0.1257 64 H29 5.3686 -6.8846 -1.4256 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 22 1 23 17 22 1 24 18 23 2 25 19 24 3 26 20 25 1 27 20 23 1 28 21 26 1 29 21 27 1 30 24 28 1 31 25 29 1 32 28 30 2 33 28 31 1 34 30 32 1 35 31 33 2 36 32 34 2 37 33 34 1 38 34 35 1 39 4 36 1 40 6 37 1 41 10 38 1 42 12 39 1 43 12 40 1 44 13 41 1 45 13 42 1 46 16 43 1 47 17 44 1 48 17 45 1 49 18 46 1 50 22 47 1 51 22 48 1 52 25 49 1 53 25 50 1 54 26 51 1 55 26 52 1 56 26 53 1 57 27 54 1 58 27 55 1 59 27 56 1 60 29 57 1 61 29 58 1 62 29 59 1 63 30 60 1 64 31 61 1 65 33 62 1 66 35 63 1 67 35 64 1 @SUBSTRUCTURE 1 noname 1