@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50446123 44 46 1 SMALL USER_CHARGES @ATOM 1 Cl1 0.1821 -5.9328 1.0935 Cl 1 noname -0.0732 2 C1 1.8532 -5.9298 0.7865 C.2 1 noname 0.0169 3 C2 2.4101 -6.1857 -0.4924 C.2 1 noname 0.0106 4 C3 2.7082 -5.6567 1.8736 C.2 1 noname -0.0215 5 Cl2 1.4741 -6.5237 -1.8684 Cl 1 noname -0.0747 6 C4 3.8091 -6.1627 -0.6533 C.2 1 noname -0.0204 7 C5 4.1062 -5.6306 1.7086 C.2 1 noname -0.0448 8 C6 4.6491 -5.8896 0.4367 C.2 1 noname -0.0518 9 C7 4.9952 -5.3436 2.8527 C.3 1 noname 0.0145 10 C8 5.7512 -4.0144 2.6718 C.3 1 noname 0.0040 11 N1 6.5512 -3.7694 3.8209 N.3 1 noname -0.1405 12 C9 7.3452 -2.6833 3.9900 C.2 1 noname -0.0022 13 C10 7.4671 -1.6592 3.0260 C.2 1 noname -0.0429 14 C11 8.0772 -2.5842 5.1881 C.2 1 noname -0.0429 15 C12 8.3102 -0.5591 3.2601 C.2 1 noname 0.0119 16 C13 8.9202 -1.4851 5.4222 C.2 1 noname 0.0119 17 C14 9.0421 -0.4680 4.4582 C.2 1 noname -0.0152 18 S1 10.0772 0.9000 4.7412 S 1 noname -0.0955 19 O1 10.7382 1.2910 3.3492 O.2 1 noname -0.1945 20 O2 10.9162 0.6740 6.0743 O.2 1 noname -0.1945 21 N2 9.0711 2.2201 5.0103 N.3 1 noname 0.1170 22 C15 8.2820 2.2961 6.0934 C.2 1 noname 0.0957 23 N3 8.1699 1.3701 7.0585 N.2 1 noname -0.1682 24 C16 7.4359 3.3452 6.4025 C.2 1 noname 0.0669 25 O3 7.3068 1.7762 7.9546 O.3 1 noname -0.3529 26 C17 6.8278 2.9883 7.5936 C.2 1 noname 0.0898 27 C18 5.8417 3.7674 8.3457 C.3 1 noname 0.0587 28 H1 2.3151 -5.4707 2.7977 H 1 noname 0.0641 29 H2 4.2291 -6.3456 -1.5663 H 1 noname 0.0638 30 H3 5.6612 -5.8796 0.3017 H 1 noname 0.0626 31 H4 5.7152 -6.1565 2.9578 H 1 noname 0.0329 32 H5 4.4152 -5.2825 3.7768 H 1 noname 0.0329 33 H6 5.0311 -3.2023 2.5478 H 1 noname 0.0435 34 H7 6.3902 -4.0724 1.7888 H 1 noname 0.0435 35 H8 6.5271 -4.4264 4.5340 H 1 noname 0.1281 36 H9 6.9451 -1.7091 2.1510 H 1 noname 0.0639 37 H10 7.9981 -3.3142 5.8982 H 1 noname 0.0639 38 H11 8.3921 0.1769 2.5581 H 1 noname 0.0639 39 H12 9.4432 -1.4230 6.2962 H 1 noname 0.0639 40 H13 9.0700 2.9431 4.3663 H 1 noname 0.1523 41 H14 7.2918 4.2023 5.8675 H 1 noname 0.0682 42 H15 5.6286 4.7095 7.8397 H 1 noname 0.0301 43 H16 4.9206 3.1904 8.4357 H 1 noname 0.0301 44 H17 6.2337 3.9764 9.3418 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 28 1 8 6 8 2 9 6 29 1 10 7 9 1 11 7 8 1 12 8 30 1 13 9 10 1 14 9 31 1 15 9 32 1 16 10 11 1 17 10 33 1 18 10 34 1 19 11 12 1 20 11 35 1 21 12 13 2 22 12 14 1 23 13 15 1 24 13 36 1 25 14 16 2 26 14 37 1 27 15 17 2 28 15 38 1 29 16 17 1 30 16 39 1 31 17 18 1 32 18 19 2 33 18 20 2 34 18 21 1 35 21 22 1 36 21 40 1 37 22 23 2 38 22 24 1 39 23 25 1 40 24 26 2 41 24 41 1 42 25 26 1 43 26 27 1 44 27 42 1 45 27 43 1 46 27 44 1 @SUBSTRUCTURE 1 noname 1