@MOLECULE DB02366 41 44 1 SMALL USER_CHARGES @ATOM 1 Cl1 -0.8429 -3.8911 0.0523 Cl 1 noname -0.0740 2 C1 -0.0161 -2.4211 0.0937 C.2 1 noname 0.0221 3 C2 1.4214 -2.4173 0.1243 C.2 1 noname 0.0230 4 C3 -0.7583 -1.1915 0.0978 C.2 1 noname 0.0049 5 C4 2.0949 -3.5988 0.1225 C.2 1 noname -0.0648 6 C5 2.1563 -1.1838 0.1568 C.2 1 noname 0.0210 7 C6 -0.0086 0.0163 0.1119 C.2 1 noname -0.0490 8 N1 3.3696 -3.6060 0.1495 N.2 1 noname -0.2724 9 N2 1.4340 -4.7295 0.0929 N.3 1 noname -0.1357 10 C7 1.4003 0.0200 0.1391 C.2 1 noname 0.0182 11 N3 -0.4133 1.2842 -0.0223 N.3 1 noname -0.0282 12 N4 1.8030 1.2902 0.0208 N.2 1 noname -0.2227 13 C8 0.6945 2.0513 -0.0887 C.2 1 noname -0.0229 14 C9 0.6939 3.4321 -0.2476 C.2 1 noname 0.0051 15 C10 1.8971 4.1258 -0.3037 C.2 1 noname 0.0325 16 C11 -0.5100 4.1193 -0.3505 C.2 1 noname -0.0277 17 O1 3.0663 3.4584 -0.2038 O.3 1 noname -0.2768 18 C12 1.8965 5.5067 -0.4626 C.2 1 noname -0.0056 19 C13 -0.5106 5.5002 -0.5095 C.2 1 noname -0.0615 20 C14 3.0997 6.2004 -0.5187 C.2 1 noname -0.0386 21 C15 0.6926 6.1939 -0.5655 C.2 1 noname -0.0364 22 C16 3.0991 7.5813 -0.6776 C.2 1 noname -0.0430 23 C17 4.3036 5.5132 -0.4158 C.2 1 noname -0.0430 24 C18 4.3023 8.2750 -0.7337 C.2 1 noname -0.0562 25 C19 5.5068 6.2069 -0.4719 C.2 1 noname -0.0562 26 C20 5.5062 7.5878 -0.6308 C.2 1 noname -0.0566 27 H1 -1.8482 -1.1756 0.0905 H 1 noname 0.0659 28 H2 3.2454 -1.1620 0.1934 H 1 noname 0.0653 29 H3 3.6860 -3.6078 1.1086 H 1 noname 0.1888 30 H4 0.4240 -4.7239 0.0816 H 1 noname 0.1257 31 H5 1.9343 -5.6068 0.0816 H 1 noname 0.1257 32 H6 -1.3712 1.6014 -0.0652 H 1 noname 0.1543 33 H7 -1.4535 3.5754 -0.3065 H 1 noname 0.0631 34 H8 3.2853 3.3334 0.7225 H 1 noname 0.2182 35 H9 -1.4546 6.0391 -0.5901 H 1 noname 0.0623 36 H10 0.6921 7.2768 -0.6902 H 1 noname 0.0630 37 H11 2.1550 8.1202 -0.7583 H 1 noname 0.0629 38 H12 4.3041 4.4304 -0.2912 H 1 noname 0.0629 39 H13 4.3018 9.3578 -0.8583 H 1 noname 0.0622 40 H14 6.4508 5.6680 -0.3912 H 1 noname 0.0622 41 H15 6.4497 8.1317 -0.6748 H 1 noname 0.0622 @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 10 12 1 13 11 13 1 14 12 13 2 15 13 14 1 16 14 15 2 17 14 16 1 18 15 17 1 19 15 18 1 20 16 19 2 21 18 20 1 22 18 21 2 23 19 21 1 24 20 22 2 25 20 23 1 26 22 24 1 27 23 25 2 28 24 26 2 29 25 26 1 30 4 27 1 31 6 28 1 32 8 29 1 33 9 30 1 34 9 31 1 35 11 32 1 36 16 33 1 37 17 34 1 38 19 35 1 39 21 36 1 40 22 37 1 41 23 38 1 42 24 39 1 43 25 40 1 44 26 41 1 @SUBSTRUCTURE 1 noname 1