@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50446099 41 43 1 SMALL USER_CHARGES @ATOM 1 Cl1 -2.3500 -1.2649 1.8978 Cl 1 noname -0.0729 2 C1 -1.5661 -2.6818 1.3868 C.2 1 noname 0.0198 3 C2 -1.7842 -3.2748 0.1169 C.2 1 noname 0.0182 4 C3 -0.6592 -3.2787 2.2848 C.2 1 noname -0.0127 5 Cl2 -2.8412 -2.6337 -1.0479 Cl 1 noname -0.0732 6 C4 -1.0982 -4.4567 -0.2209 C.2 1 noname -0.0176 7 C5 0.0287 -4.4597 1.9429 C.2 1 noname -0.0395 8 C6 -0.2053 -5.0466 0.6860 C.2 1 noname -0.0432 9 C7 0.9806 -5.0846 2.8849 C.3 1 noname 0.0468 10 C8 2.3585 -5.0175 2.3780 C.2 1 noname 0.1312 11 O1 2.9254 -6.0864 2.0600 O.2 1 noname -0.2746 12 N1 2.9424 -3.7955 2.2750 N.3 1 noname -0.1348 13 C9 4.1624 -3.4575 1.7701 C.2 1 noname 0.0085 14 C10 4.4813 -2.0875 1.8321 C.2 1 noname -0.0115 15 C11 5.0973 -4.3444 1.1871 C.2 1 noname -0.0115 16 C12 5.7022 -1.6064 1.3312 C.2 1 noname 0.0215 17 C13 6.3162 -3.8633 0.6782 C.2 1 noname 0.0215 18 C14 6.6241 -2.4933 0.7502 C.2 1 noname 0.0181 19 S1 8.1270 -1.8983 0.1203 S 1 noname -0.0942 20 O2 8.1250 -2.3253 -1.4105 O.2 1 noname -0.1945 21 O3 8.3570 -0.4013 0.6074 O.2 1 noname -0.1945 22 N2 9.3229 -2.8782 0.7823 N.3 1 noname 0.0893 23 C15 10.5719 -2.4242 0.9834 C.2 1 noname -0.0359 24 N3 11.0378 -1.1942 0.7215 N.3 1 noname -0.0111 25 C16 11.6248 -3.1491 1.5104 C.2 1 noname 0.0049 26 N4 12.2897 -1.0871 1.0465 N.2 1 noname -0.3191 27 C17 12.6958 -2.2701 1.5384 C.2 1 noname 0.0143 28 H1 -0.4882 -2.8517 3.1978 H 1 noname 0.0641 29 H2 -1.2382 -4.8987 -1.1319 H 1 noname 0.0638 30 H3 0.2795 -5.9066 0.4271 H 1 noname 0.0626 31 H4 0.9496 -4.5895 3.8569 H 1 noname 0.0411 32 H5 0.6946 -6.1285 3.0280 H 1 noname 0.0411 33 H6 2.4074 -3.0565 2.6001 H 1 noname 0.1371 34 H7 3.8203 -1.4274 2.2442 H 1 noname 0.0639 35 H8 4.9012 -5.3413 1.1162 H 1 noname 0.0639 36 H9 5.9161 -0.6104 1.3852 H 1 noname 0.0639 37 H10 6.9791 -4.5103 0.2482 H 1 noname 0.0639 38 H11 9.1059 -3.7942 1.0114 H 1 noname 0.1520 39 H12 10.5028 -0.4752 0.3475 H 1 noname 0.1766 40 H13 11.6168 -4.1211 1.8185 H 1 noname 0.0670 41 H14 13.6337 -2.4831 1.8755 H 1 noname 0.0857 @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 2 17 10 12 1 18 12 13 1 19 12 33 1 20 13 14 2 21 13 15 1 22 14 16 1 23 14 34 1 24 15 17 2 25 15 35 1 26 16 18 2 27 16 36 1 28 17 18 1 29 17 37 1 30 18 19 1 31 19 20 2 32 19 21 2 33 19 22 1 34 22 23 1 35 22 38 1 36 23 24 1 37 23 25 2 38 24 26 1 39 24 39 1 40 25 27 1 41 25 40 1 42 26 27 2 43 27 41 1 @SUBSTRUCTURE 1 noname 1