@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=4179 57 60 1 SMALL USER_CHARGES @ATOM 1 Cl1 1.8051 1.8051 4.8788 Cl 1 noname -0.0766 2 C1 3.2700 2.1071 4.0719 C.2 1 noname 0.0158 3 C2 3.5199 1.7062 2.7299 C.2 1 noname 0.0269 4 C3 4.2650 2.7891 4.7979 C.2 1 noname -0.0208 5 C4 2.5259 1.0132 1.9890 C.2 1 noname 0.0579 6 C5 4.7799 2.0072 2.1420 C.2 1 noname 0.0158 7 C6 5.5019 3.0812 4.2090 C.2 1 noname -0.0362 8 C7 2.4218 -0.4026 2.0190 C.2 1 noname 0.1043 9 C8 1.6168 1.7352 1.2060 C.2 1 noname 0.0084 10 Cl2 5.1928 1.5783 0.5490 Cl 1 noname -0.0766 11 C9 5.7578 2.6912 2.8880 C.2 1 noname -0.0208 12 O1 3.2348 -1.0516 2.7191 O.2 1 noname -0.2741 13 N1 1.4448 -1.0586 1.2910 N.3 1 noname -0.1269 14 C10 0.6217 1.0703 0.4621 C.2 1 noname -0.0202 15 C11 0.5418 -0.3456 0.5101 C.2 1 noname 0.0051 16 C12 1.3697 -2.4946 1.3511 C.3 1 noname -0.0003 17 C13 -0.2912 1.7923 -0.3288 C.2 1 noname 0.0105 18 C14 -0.4671 -0.9805 -0.2508 C.2 1 noname -0.0086 19 N2 -1.2352 1.1314 -1.0387 N.2 1 noname -0.2660 20 C15 -1.3542 -0.2185 -1.0287 C.2 1 noname 0.0304 21 N3 -2.3042 -0.8394 -1.7576 N.3 1 noname -0.1085 22 C16 -3.2293 -0.1384 -2.5736 C.3 1 noname 0.0014 23 C17 -4.1334 -1.1433 -3.3016 C.3 1 noname -0.0390 24 C18 -5.1324 -0.4093 -4.2106 C.3 1 noname -0.0392 25 C19 -5.9945 -1.4203 -4.9835 C.3 1 noname -0.0016 26 N4 -6.8385 -0.7542 -5.9985 N.3 1 noname -0.2987 27 C20 -7.4046 -1.7722 -6.9094 C.3 1 noname 0.0219 28 C21 -7.9396 0.0047 -5.3664 C.3 1 noname 0.0219 29 C22 -8.2666 -1.0972 -7.9854 C.3 1 noname 0.0595 30 C23 -8.8096 0.6698 -6.4433 C.3 1 noname 0.0595 31 O2 -9.2807 -0.3181 -7.3563 O.3 1 noname -0.3786 32 H1 4.0969 3.0802 5.7629 H 1 noname 0.0638 33 H2 6.2168 3.5762 4.7430 H 1 noname 0.0623 34 H3 1.6758 2.7563 1.1731 H 1 noname 0.0638 35 H4 6.6668 2.9123 2.4761 H 1 noname 0.0638 36 H5 1.5057 -2.9115 0.3512 H 1 noname 0.0403 37 H6 0.3937 -2.7955 1.7341 H 1 noname 0.0403 38 H7 2.1287 -2.9355 1.9981 H 1 noname 0.0403 39 H8 -0.2503 2.8124 -0.3767 H 1 noname 0.0846 40 H9 -0.5582 -1.9965 -0.2457 H 1 noname 0.0673 41 H10 -2.3533 -1.8074 -1.7276 H 1 noname 0.1296 42 H11 -3.8423 0.5205 -1.9566 H 1 noname 0.0432 43 H12 -2.6903 0.4575 -3.3126 H 1 noname 0.0432 44 H13 -3.5154 -1.8073 -3.9075 H 1 noname 0.0280 45 H14 -4.6824 -1.7343 -2.5666 H 1 noname 0.0280 46 H15 -5.7675 0.2266 -3.5945 H 1 noname 0.0280 47 H16 -4.5845 0.2096 -4.9215 H 1 noname 0.0280 48 H17 -5.3195 -2.1152 -5.4864 H 1 noname 0.0430 49 H18 -6.6155 -1.9832 -4.2845 H 1 noname 0.0430 50 H19 -6.5986 -2.3171 -7.4014 H 1 noname 0.0454 51 H20 -8.0216 -2.4771 -6.3484 H 1 noname 0.0454 52 H21 -8.5616 -0.6631 -4.7674 H 1 noname 0.0454 53 H22 -7.5376 0.7878 -4.7243 H 1 noname 0.0454 54 H23 -7.6407 -0.4541 -8.6064 H 1 noname 0.0579 55 H24 -8.7307 -1.8581 -8.6123 H 1 noname 0.0579 56 H25 -9.6607 1.1628 -5.9733 H 1 noname 0.0579 57 H26 -8.2177 1.4118 -6.9813 H 1 noname 0.0579 @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 4 32 1 8 5 8 1 9 5 9 2 10 6 10 1 11 6 11 2 12 7 11 1 13 7 33 1 14 8 12 2 15 8 13 1 16 9 14 1 17 9 34 1 18 11 35 1 19 13 15 1 20 13 16 1 21 14 17 1 22 14 15 2 23 15 18 1 24 16 36 1 25 16 37 1 26 16 38 1 27 17 19 2 28 17 39 1 29 18 20 2 30 18 40 1 31 19 20 1 32 20 21 1 33 21 22 1 34 21 41 1 35 22 23 1 36 22 42 1 37 22 43 1 38 23 24 1 39 23 44 1 40 23 45 1 41 24 25 1 42 24 46 1 43 24 47 1 44 25 26 1 45 25 48 1 46 25 49 1 47 26 27 1 48 26 28 1 49 27 29 1 50 27 50 1 51 27 51 1 52 28 30 1 53 28 52 1 54 28 53 1 55 29 31 1 56 29 54 1 57 29 55 1 58 30 31 1 59 30 56 1 60 30 57 1 @SUBSTRUCTURE 1 noname 1