@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50446129 43 45 1 SMALL USER_CHARGES @ATOM 1 Cl1 3.7114 -3.6208 -9.4325 Cl 1 noname -0.0729 2 C1 4.6903 -2.5758 -8.5195 C.2 1 noname 0.0198 3 C2 5.9831 -2.9277 -8.0565 C.2 1 noname 0.0182 4 C3 4.1692 -1.2998 -8.2234 C.2 1 noname -0.0127 5 Cl2 6.7040 -4.4365 -8.3514 Cl 1 noname -0.0732 6 C4 6.7260 -1.9937 -7.3085 C.2 1 noname -0.0176 7 C5 4.9101 -0.3698 -7.4675 C.2 1 noname -0.0395 8 C6 6.1960 -0.7277 -7.0175 C.2 1 noname -0.0432 9 C7 4.3551 0.9650 -7.1594 C.3 1 noname 0.0468 10 C8 4.1271 1.1511 -5.7184 C.2 1 noname 0.1312 11 O1 4.8030 2.0221 -5.1265 O.2 1 noname -0.2746 12 N1 3.1931 0.3762 -5.1065 N.3 1 noname -0.1348 13 C9 2.8211 0.3392 -3.7955 C.2 1 noname 0.0086 14 C10 1.8001 -0.5786 -3.4745 C.2 1 noname -0.0115 15 C11 3.3710 1.1232 -2.7555 C.2 1 noname -0.0115 16 C12 1.3401 -0.7165 -2.1545 C.2 1 noname 0.0217 17 C13 2.9160 0.9813 -1.4335 C.2 1 noname 0.0217 18 C14 1.9010 0.0594 -1.1255 C.2 1 noname 0.0181 19 S1 1.3500 -0.1275 0.5133 S 1 noname -0.0900 20 O2 0.7740 -1.6013 0.6704 O.2 1 noname -0.1941 21 O3 2.4328 0.4914 1.5003 O.2 1 noname -0.1941 22 N2 -0.0489 0.7874 0.6954 N.3 1 noname 0.1173 23 C15 -0.0279 2.1283 0.6684 C.2 1 noname 0.0957 24 N3 1.0498 2.9013 0.4585 N.2 1 noname -0.1682 25 C16 -1.1209 2.9553 0.8515 C.2 1 noname 0.0669 26 O4 0.6988 4.1603 0.4985 O.3 1 noname -0.3529 27 C17 -0.6300 4.2453 0.7385 C.2 1 noname 0.0898 28 C18 -1.3899 5.4902 0.8556 C.3 1 noname 0.0587 29 H1 3.2392 -1.0378 -8.5554 H 1 noname 0.0641 30 H2 7.6609 -2.2276 -6.9675 H 1 noname 0.0638 31 H3 6.7489 -0.0647 -6.4724 H 1 noname 0.0626 32 H4 3.4041 1.1161 -7.6743 H 1 noname 0.0411 33 H5 5.0530 1.7240 -7.5193 H 1 noname 0.0411 34 H6 2.7301 -0.2436 -5.6903 H 1 noname 0.1371 35 H7 1.3860 -1.1565 -4.2074 H 1 noname 0.0639 36 H8 4.1099 1.7982 -2.9405 H 1 noname 0.0639 37 H9 0.6021 -1.3874 -1.9415 H 1 noname 0.0639 38 H10 3.3249 1.5523 -0.6935 H 1 noname 0.0639 39 H11 -0.8888 0.3285 0.8444 H 1 noname 0.1523 40 H12 -2.0848 2.6754 1.0345 H 1 noname 0.0682 41 H13 -2.4389 5.2813 1.0726 H 1 noname 0.0301 42 H14 -0.9710 6.0922 1.6616 H 1 noname 0.0301 43 H15 -1.3200 6.0432 -0.0812 H 1 noname 0.0301 @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 6 8 2 9 6 30 1 10 7 9 1 11 7 8 1 12 8 31 1 13 9 10 1 14 9 32 1 15 9 33 1 16 10 11 2 17 10 12 1 18 12 13 1 19 12 34 1 20 13 14 2 21 13 15 1 22 14 16 1 23 14 35 1 24 15 17 2 25 15 36 1 26 16 18 2 27 16 37 1 28 17 18 1 29 17 38 1 30 18 19 1 31 19 20 2 32 19 21 2 33 19 22 1 34 22 23 1 35 22 39 1 36 23 24 2 37 23 25 1 38 24 26 1 39 25 27 2 40 25 40 1 41 26 27 1 42 27 28 1 43 28 41 1 44 28 42 1 45 28 43 1 @SUBSTRUCTURE 1 noname 1