@MOLECULE DB02089 58 61 1 SMALL USER_CHARGES @ATOM 1 Cl1 -1.1503 -3.6033 1.6293 Cl 1 noname -0.0834 2 C1 -0.3208 -2.1418 1.4818 C.2 1 noname -0.0051 3 C2 -0.9292 -1.0637 0.7697 C.2 1 noname -0.0059 4 C3 0.9776 -2.0114 2.0740 C.2 1 noname -0.0167 5 C4 -0.1725 0.1371 0.6778 C.2 1 noname -0.0153 6 C5 1.7244 -0.7957 1.9801 C.2 1 noname -0.0308 7 C6 1.1099 0.2701 1.2622 C.2 1 noname -0.0655 8 C7 -0.4857 1.3318 0.0472 C.2 1 noname 0.0038 9 N1 1.5667 1.5036 1.0002 N.3 1 noname -0.0251 10 C8 0.6266 2.1438 0.2679 C.2 1 noname -0.0557 11 C9 0.7305 3.5104 -0.2632 C.2 1 noname 0.0144 12 O1 -0.1507 4.0734 -0.9479 O.2 1 noname -0.2901 13 N2 2.0054 4.1244 0.1175 N.3 1 noname -0.0708 14 C10 2.0659 5.4742 -0.4348 C.3 1 noname 0.0266 15 C11 3.4029 6.0845 -0.0022 C.3 1 noname 0.0598 16 O2 3.5158 7.4039 -0.5144 O.3 1 noname -0.3776 17 C12 4.7741 7.8874 -0.0675 C.3 1 noname 0.0702 18 C13 4.9625 9.3152 -0.5871 C.3 1 noname 0.0702 19 O3 6.2204 9.7932 -0.1381 O.3 1 noname -0.3776 20 C14 6.3269 11.1099 -0.6476 C.3 1 noname 0.0598 21 C15 7.6744 11.6931 -0.2258 C.3 1 noname 0.0266 22 N3 7.7120 13.0342 -0.7873 N.3 1 noname -0.0708 23 C16 9.0518 13.5945 -0.5908 C.2 1 noname 0.0144 24 O4 10.0718 12.8974 -0.4002 O.2 1 noname -0.2901 25 C17 9.0687 15.0739 -0.6421 C.2 1 noname -0.0557 26 N4 10.2066 15.7808 -0.5218 N.3 1 noname -0.0251 27 C18 7.9800 15.9410 -0.8010 C.2 1 noname 0.0038 28 C19 9.9063 17.0904 -0.5551 C.2 1 noname -0.0655 29 C20 8.5138 17.2225 -0.7618 C.2 1 noname -0.0153 30 C21 10.7588 18.2260 -0.4477 C.2 1 noname -0.0308 31 C22 7.8933 18.4881 -0.9473 C.2 1 noname -0.0059 32 C23 10.1401 19.5208 -0.5425 C.2 1 noname -0.0167 33 C24 8.7304 19.6488 -0.8132 C.2 1 noname -0.0051 34 Cl2 8.0521 21.1849 -0.9754 Cl 1 noname -0.0834 35 H1 -1.9182 -1.1527 0.3203 H 1 noname 0.0645 36 H2 1.4078 -2.8579 2.6092 H 1 noname 0.0638 37 H3 2.7103 -0.6872 2.4321 H 1 noname 0.0643 38 H4 -1.3976 1.5767 -0.4974 H 1 noname 0.0651 39 H5 2.4546 1.8809 1.2992 H 1 noname 0.1529 40 H6 2.7273 3.6870 0.6721 H 1 noname 0.1314 41 H7 2.0810 5.3634 -1.5190 H 1 noname 0.0457 42 H8 1.2665 6.0395 0.0442 H 1 noname 0.0457 43 H9 3.3878 6.1956 1.0820 H 1 noname 0.0579 44 H10 4.2024 5.5191 -0.4810 H 1 noname 0.0579 45 H11 4.7050 7.9270 1.0196 H 1 noname 0.0590 46 H12 5.5199 7.2507 -0.5434 H 1 noname 0.0590 47 H13 5.0326 9.2767 -1.6742 H 1 noname 0.0590 48 H14 4.2176 9.9530 -0.1112 H 1 noname 0.0590 49 H15 6.3257 11.0057 -1.7326 H 1 noname 0.0579 50 H16 5.5398 11.6801 -0.1540 H 1 noname 0.0579 51 H17 7.6761 11.8049 0.8585 H 1 noname 0.0457 52 H18 8.4639 11.1235 -0.7162 H 1 noname 0.0457 53 H19 6.9370 13.4989 -1.2384 H 1 noname 0.1314 54 H20 11.1336 15.3923 -0.4228 H 1 noname 0.1529 55 H21 6.9312 15.6731 -0.9290 H 1 noname 0.0651 56 H22 11.8325 18.1098 -0.3000 H 1 noname 0.0643 57 H23 6.8312 18.5645 -1.1801 H 1 noname 0.0645 58 H24 10.7471 20.4160 -0.4075 H 1 noname 0.0638 @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 5 8 1 8 6 7 1 9 7 9 1 10 8 10 2 11 9 10 1 12 10 11 1 13 11 12 2 14 11 13 1 15 13 14 1 16 14 15 1 17 15 16 1 18 16 17 1 19 17 18 1 20 18 19 1 21 19 20 1 22 20 21 1 23 21 22 1 24 22 23 1 25 23 24 2 26 23 25 1 27 25 26 1 28 25 27 2 29 26 28 1 30 27 29 1 31 28 30 1 32 28 29 2 33 29 31 1 34 30 32 2 35 31 33 2 36 32 33 1 37 33 34 1 38 3 35 1 39 4 36 1 40 6 37 1 41 8 38 1 42 9 39 1 43 13 40 1 44 14 41 1 45 14 42 1 46 15 43 1 47 15 44 1 48 17 45 1 49 17 46 1 50 18 47 1 51 18 48 1 52 20 49 1 53 20 50 1 54 21 51 1 55 21 52 1 56 22 53 1 57 26 54 1 58 27 55 1 59 30 56 1 60 31 57 1 61 32 58 1 @SUBSTRUCTURE 1 noname 1