@MOLECULE DB04837 40 41 1 SMALL USER_CHARGES @ATOM 1 Cl1 0.0402 -0.7308 1.9653 Cl 1 noname -0.0797 2 C1 0.5102 0.0398 0.5485 C.2 1 noname 0.0017 3 C2 1.5019 -0.3870 -0.4285 C.2 1 noname -0.0060 4 C3 -0.2113 1.2662 0.4533 C.2 1 noname -0.0241 5 C4 1.7196 0.5202 -1.5231 C.2 1 noname -0.0365 6 C5 2.3866 -1.6462 -0.3913 C.3 1 noname 0.1174 7 C6 0.0623 2.1209 -0.6414 C.2 1 noname -0.0506 8 C7 1.0169 1.7508 -1.6236 C.2 1 noname -0.0547 9 O1 2.7274 -2.0739 -1.7219 O.3 1 noname -0.3802 10 C8 3.7585 -1.4009 0.2626 C.2 1 noname -0.0391 11 C9 1.5693 -2.9691 -0.1143 C.3 1 noname -0.0027 12 C10 4.6329 -0.3387 -0.2002 C.2 1 noname -0.0468 13 C11 4.2230 -2.1673 1.3923 C.2 1 noname -0.0468 14 C12 1.2735 -3.5665 1.2791 C.3 1 noname 0.0010 15 C13 5.8524 -0.0035 0.4761 C.2 1 noname -0.0578 16 C14 5.4354 -1.8663 2.0986 C.2 1 noname -0.0578 17 N1 0.4921 -4.7928 1.1277 N.3 1 noname -0.3092 18 C15 6.2121 -0.7692 1.6252 C.2 1 noname -0.0609 19 C16 0.2122 -5.3582 2.4465 C.3 1 noname -0.0136 20 C17 -0.7674 -4.4878 0.4509 C.3 1 noname -0.0136 21 H1 -0.9550 1.5440 1.2002 H 1 noname 0.0638 22 H2 2.4400 0.2671 -2.3010 H 1 noname 0.0627 23 H3 -0.4656 3.0706 -0.7286 H 1 noname 0.0623 24 H4 1.2122 2.4181 -2.4631 H 1 noname 0.0622 25 H5 2.7364 -3.0332 -1.7572 H 1 noname 0.2118 26 H6 0.5727 -2.7431 -0.4937 H 1 noname 0.0316 27 H7 2.1682 -3.7482 -0.5859 H 1 noname 0.0316 28 H8 4.3632 0.2296 -1.0904 H 1 noname 0.0626 29 H9 3.6282 -3.0163 1.7291 H 1 noname 0.0626 30 H10 2.2236 -3.8717 1.7176 H 1 noname 0.0431 31 H11 0.6281 -2.8666 1.8098 H 1 noname 0.0431 32 H12 6.4880 0.8101 0.1265 H 1 noname 0.0622 33 H13 5.7544 -2.4492 2.9626 H 1 noname 0.0622 34 H14 7.1208 -0.5042 2.1657 H 1 noname 0.0622 35 H15 0.2251 -6.4465 2.3855 H 1 noname 0.0394 36 H16 0.9719 -5.0249 3.1535 H 1 noname 0.0394 37 H17 -0.7692 -5.0249 2.7839 H 1 noname 0.0394 38 H18 -1.5427 -4.3000 1.1936 H 1 noname 0.0394 39 H19 -0.6397 -3.6030 -0.1728 H 1 noname 0.0394 40 H20 -1.0587 -5.3330 -0.1728 H 1 noname 0.0394 @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 6 9 1 9 6 10 1 10 6 11 1 11 7 8 1 12 10 12 2 13 10 13 1 14 11 14 1 15 12 15 1 16 13 16 2 17 14 17 1 18 15 18 2 19 16 18 1 20 17 19 1 21 17 20 1 22 4 21 1 23 5 22 1 24 7 23 1 25 8 24 1 26 9 25 1 27 11 26 1 28 11 27 1 29 12 28 1 30 13 29 1 31 14 30 1 32 14 31 1 33 15 32 1 34 16 33 1 35 18 34 1 36 19 35 1 37 19 36 1 38 19 37 1 39 20 38 1 40 20 39 1 41 20 40 1 @SUBSTRUCTURE 1 noname 1