@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=4202 51 53 1 SMALL USER_CHARGES @ATOM 1 Cl1 4.3977 1.4345 0.0896 Cl 1 noname -0.0766 2 C1 4.0607 2.7486 1.1147 C.2 1 noname 0.0159 3 C2 2.8016 2.9436 1.7467 C.2 1 noname 0.0269 4 C3 5.1047 3.6707 1.3267 C.2 1 noname -0.0208 5 C4 1.7455 2.0156 1.5488 C.2 1 noname 0.0604 6 C5 2.6195 4.0758 2.5888 C.2 1 noname 0.0159 7 C6 4.9136 4.7818 2.1588 C.2 1 noname -0.0361 8 C7 1.5774 0.8846 2.3948 C.2 1 noname 0.1098 9 C8 0.8364 2.2067 0.4978 C.2 1 noname 0.0177 10 Cl2 1.1614 4.4118 3.3969 Cl 1 noname -0.0766 11 C9 3.6765 4.9838 2.7859 C.2 1 noname -0.0208 12 O1 2.3794 0.6957 3.3399 O.2 1 noname -0.2729 13 N1 0.5443 -0.0063 2.1879 N.3 1 noname -0.1017 14 C10 -0.2166 1.2926 0.2918 C.2 1 noname 0.0079 15 C11 -0.3507 0.1797 1.1539 C.2 1 noname 0.0577 16 C12 0.4302 -1.1263 3.0770 C.3 1 noname 0.0012 17 C13 -1.1517 1.4367 -0.7451 C.2 1 noname 0.0252 18 N2 -1.3718 -0.6902 0.9399 N.2 1 noname -0.2102 19 N3 -2.1428 0.5257 -0.8951 N.2 1 noname -0.2368 20 C14 -2.2639 -0.5362 -0.0640 C.2 1 noname 0.0873 21 N4 -3.2450 -1.4442 -0.2090 N.3 1 noname -0.0692 22 C15 -4.2161 -1.3751 -1.2420 C.3 1 noname 0.0157 23 C16 -5.1962 -2.5521 -1.1130 C.3 1 noname 0.0112 24 N5 -4.4952 -3.8561 -1.1059 N.3 1 noname -0.3025 25 C17 -5.4163 -4.9301 -0.6758 C.3 1 noname -0.0046 26 C18 -3.8662 -4.1551 -2.4149 C.3 1 noname -0.0046 27 C19 -4.6383 -6.1942 -0.2828 C.3 1 noname -0.0524 28 C20 -2.3431 -4.1601 -2.2448 C.3 1 noname -0.0524 29 H1 6.0137 3.5398 0.8787 H 1 noname 0.0638 30 H2 5.6756 5.4439 2.3079 H 1 noname 0.0623 31 H3 0.9373 3.0128 -0.1231 H 1 noname 0.0638 32 H4 3.5575 5.7999 3.3889 H 1 noname 0.0638 33 H5 0.2972 -0.7683 4.0991 H 1 noname 0.0404 34 H6 1.3432 -1.7233 3.0290 H 1 noname 0.0404 35 H7 -0.4107 -1.7773 2.8350 H 1 noname 0.0404 36 H8 -1.0938 2.2248 -1.3921 H 1 noname 0.0848 37 H9 -3.2820 -2.1871 0.4120 H 1 noname 0.1312 38 H10 -4.7752 -0.4410 -1.1600 H 1 noname 0.0446 39 H11 -3.7241 -1.4080 -2.2150 H 1 noname 0.0446 40 H12 -5.7393 -2.4251 -0.1749 H 1 noname 0.0443 41 H13 -5.9132 -2.5171 -1.9349 H 1 noname 0.0443 42 H14 -5.9753 -4.6041 0.2021 H 1 noname 0.0427 43 H15 -6.1233 -5.1651 -1.4728 H 1 noname 0.0427 44 H16 -4.1732 -5.1311 -2.7919 H 1 noname 0.0427 45 H17 -4.1342 -3.4110 -3.1669 H 1 noname 0.0427 46 H18 -5.3334 -6.9382 0.1062 H 1 noname 0.0243 47 H19 -4.1223 -6.6081 -1.1478 H 1 noname 0.0243 48 H20 -3.9083 -5.9471 0.4882 H 1 noname 0.0243 49 H21 -1.8722 -4.4070 -3.1968 H 1 noname 0.0243 50 H22 -2.0042 -3.1759 -1.9208 H 1 noname 0.0243 51 H23 -2.0612 -4.9030 -1.4988 H 1 noname 0.0243 @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 29 1 8 5 8 1 9 5 9 2 10 6 10 1 11 6 11 2 12 7 11 1 13 7 30 1 14 8 12 2 15 8 13 1 16 9 14 1 17 9 31 1 18 11 32 1 19 13 15 1 20 13 16 1 21 14 17 1 22 14 15 2 23 15 18 1 24 16 33 1 25 16 34 1 26 16 35 1 27 17 19 2 28 17 36 1 29 18 20 2 30 19 20 1 31 20 21 1 32 21 22 1 33 21 37 1 34 22 23 1 35 22 38 1 36 22 39 1 37 23 24 1 38 23 40 1 39 23 41 1 40 24 25 1 41 24 26 1 42 25 27 1 43 25 42 1 44 25 43 1 45 26 28 1 46 26 44 1 47 26 45 1 48 27 46 1 49 27 47 1 50 27 48 1 51 28 49 1 52 28 50 1 53 28 51 1 @SUBSTRUCTURE 1 noname 1