@MOLECULE 174750 50 54 1 SMALL USER_CHARGES @ATOM 1 Cl1 4.3215 5.0991 -4.5423 Cl 1 noname -0.0829 2 C1 3.4116 4.0066 -3.6343 C.2 1 noname -0.0034 3 C2 2.4238 3.2194 -4.3082 C.2 1 noname -0.0190 4 C3 3.6658 3.9134 -2.2300 C.2 1 noname -0.0190 5 C4 1.6542 2.3039 -3.5349 C.2 1 noname -0.0233 6 C5 2.8955 2.9911 -1.4760 C.2 1 noname -0.0233 7 C6 1.8778 2.1831 -2.1124 C.2 1 noname -0.0262 8 C7 1.0830 1.2816 -1.3541 C.2 1 noname 0.0302 9 N1 0.5931 0.1567 -1.9785 N.2 1 noname -0.2031 10 C8 0.7520 1.5335 0.0140 C.2 1 noname -0.0086 11 C9 -0.2231 -0.7173 -1.3576 C.2 1 noname 0.0573 12 C10 -0.0670 0.6388 0.7051 C.2 1 noname -0.0081 13 N2 -0.7666 -1.7582 -2.0462 N.2 1 noname -0.2137 14 C11 -0.5625 -0.4894 0.0002 C.2 1 noname 0.0114 15 C12 -1.6630 -2.6021 -1.4763 C.2 1 noname 0.0844 16 C13 -1.4516 -1.4067 0.5574 C.2 1 noname 0.0626 17 N3 -1.9583 -2.4075 -0.1813 N.2 1 noname -0.2207 18 C14 -2.3219 -3.6515 -2.1553 C.2 1 noname 0.0155 19 N4 -1.9676 -1.3418 1.7701 N.3 1 noname -0.0853 20 C15 -3.3292 -4.4589 -1.5306 C.2 1 noname 0.0354 21 C16 -1.9852 -3.9307 -3.5146 C.2 1 noname -0.0020 22 C17 -1.2978 -2.0597 2.8369 C.3 1 noname 0.0365 23 C18 -3.2959 -0.7709 1.7660 C.3 1 noname 0.0284 24 N5 -3.9055 -5.4670 -2.2622 N.2 1 noname -0.2426 25 C19 -2.5869 -4.9752 -4.2622 C.2 1 noname -0.0142 26 C20 -2.3675 -2.4785 3.8793 C.3 1 noname 0.0625 27 C21 -0.2695 -1.1424 3.5017 C.3 1 noname -0.0469 28 C22 -4.1600 -1.9956 2.1899 C.3 1 noname 0.0599 29 C23 -3.5671 -5.7399 -3.5712 C.2 1 noname 0.0122 30 O1 -3.7007 -2.7278 3.3685 O.3 1 noname -0.3783 31 H1 2.2621 3.3147 -5.3819 H 1 noname 0.0638 32 H2 4.4257 4.5283 -1.7477 H 1 noname 0.0638 33 H3 0.8960 1.6974 -4.0302 H 1 noname 0.0630 34 H4 3.0858 2.9032 -0.4063 H 1 noname 0.0630 35 H5 1.1271 2.4147 0.5344 H 1 noname 0.0645 36 H6 -0.3099 0.8142 1.7532 H 1 noname 0.0632 37 H7 -3.6562 -4.3067 -0.5020 H 1 noname 0.0846 38 H8 -1.2311 -3.3159 -4.0061 H 1 noname 0.0631 39 H9 -0.7970 -2.9164 2.3859 H 1 noname 0.0492 40 H10 -3.3275 -0.0144 2.5501 H 1 noname 0.0459 41 H11 -3.5301 -0.4991 0.7367 H 1 noname 0.0459 42 H12 -2.3143 -5.1767 -5.2982 H 1 noname 0.0639 43 H13 -2.0548 -3.4441 4.2768 H 1 noname 0.0582 44 H14 -2.4988 -1.6296 4.5503 H 1 noname 0.0582 45 H15 -0.3585 -1.2218 4.5852 H 1 noname 0.0247 46 H16 0.7338 -1.4400 3.1968 H 1 noname 0.0247 47 H17 -0.4511 -0.1118 3.1968 H 1 noname 0.0247 48 H18 -5.1334 -1.6034 2.4845 H 1 noname 0.0580 49 H19 -4.0875 -2.7231 1.3814 H 1 noname 0.0580 50 H20 -4.0786 -6.5668 -4.0636 H 1 noname 0.0839 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 2 6 5 7 2 7 6 7 1 8 7 8 1 9 8 9 2 10 8 10 1 11 9 11 1 12 10 12 2 13 11 13 2 14 11 14 1 15 12 14 1 16 13 15 1 17 14 16 2 18 15 17 2 19 15 18 1 20 16 19 1 21 16 17 1 22 18 20 2 23 18 21 1 24 22 19 1 25 19 23 1 26 20 24 1 27 21 25 2 28 22 26 1 29 22 27 1 30 23 28 1 31 24 29 2 32 25 29 1 33 26 30 1 34 28 30 1 35 3 31 1 36 4 32 1 37 5 33 1 38 6 34 1 39 10 35 1 40 12 36 1 41 20 37 1 42 21 38 1 43 22 39 1 44 23 40 1 45 23 41 1 46 25 42 1 47 26 43 1 48 26 44 1 49 27 45 1 50 27 46 1 51 27 47 1 52 28 48 1 53 28 49 1 54 29 50 1 @SUBSTRUCTURE 1 noname 1