@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50447160 47 50 1 SMALL USER_CHARGES @ATOM 1 Cl1 0.8881 -7.2096 5.5153 Cl 1 noname -0.0845 2 C1 1.7501 -7.5186 4.0932 C.2 1 noname -0.0122 3 C2 1.2590 -8.4446 3.1562 C.2 1 noname -0.0242 4 C3 2.9612 -6.8475 3.8402 C.2 1 noname -0.0242 5 C4 1.9781 -8.6996 1.9752 C.2 1 noname -0.0405 6 C5 3.6752 -7.1065 2.6582 C.2 1 noname -0.0405 7 C6 3.1971 -8.0395 1.7122 C.2 1 noname -0.0414 8 C7 3.9361 -8.3215 0.4552 C.3 1 noname 0.0580 9 N1 4.2491 -7.0514 -0.2327 N.3 1 noname -0.3021 10 C8 5.1531 -9.1395 0.7042 C.2 1 noname -0.0381 11 C9 4.6290 -7.2524 -1.6418 C.3 1 noname 0.0215 12 C10 5.1561 -10.5116 0.3863 C.2 1 noname -0.0446 13 C11 6.3291 -8.5714 1.2323 C.2 1 noname -0.0446 14 C12 4.8670 -5.9483 -2.2848 C.2 1 noname -0.0488 15 C13 6.3021 -11.2966 0.5983 C.2 1 noname -0.0377 16 C14 7.4761 -9.3555 1.4424 C.2 1 noname -0.0377 17 C15 6.1460 -5.6062 -2.7708 C.2 1 noname -0.0532 18 C16 3.8099 -5.0261 -2.4258 C.2 1 noname -0.0532 19 C17 7.4861 -10.7345 1.1294 C.2 1 noname -0.0370 20 C18 6.3650 -4.3601 -3.3838 C.2 1 noname -0.0595 21 C19 4.0268 -3.7800 -3.0397 C.2 1 noname -0.0595 22 C20 8.6492 -11.5265 1.3375 C.2 1 noname 0.0098 23 C21 5.3059 -3.4470 -3.5177 C.2 1 noname -0.0613 24 C22 9.8842 -11.1344 1.8495 C.2 1 noname 0.0275 25 C23 8.8281 -12.8816 1.0755 C.2 1 noname -0.0749 26 N2 10.7182 -12.1875 1.8816 N.2 1 noname -0.2991 27 N3 10.0792 -13.2135 1.4206 N.3 1 noname -0.0314 28 H1 0.3809 -8.9386 3.3243 H 1 noname 0.0638 29 H2 3.3281 -6.1694 4.5093 H 1 noname 0.0638 30 H3 1.6100 -9.3756 1.3052 H 1 noname 0.0626 31 H4 4.5462 -6.6044 2.4843 H 1 noname 0.0626 32 H5 3.2710 -8.8835 -0.2057 H 1 noname 0.0567 33 H6 3.3870 -6.5023 -0.2407 H 1 noname 0.1234 34 H7 5.5281 -7.8704 -1.6897 H 1 noname 0.0479 35 H8 3.8249 -7.7694 -2.1708 H 1 noname 0.0479 36 H9 4.3180 -10.9466 -0.0006 H 1 noname 0.0626 37 H10 6.3591 -7.5763 1.4554 H 1 noname 0.0626 38 H11 6.2590 -12.2876 0.3564 H 1 noname 0.0629 39 H12 8.3062 -8.9014 1.8244 H 1 noname 0.0629 40 H13 6.9220 -6.2622 -2.6767 H 1 noname 0.0626 41 H14 2.8778 -5.2621 -2.0817 H 1 noname 0.0626 42 H15 7.2930 -4.1190 -3.7327 H 1 noname 0.0622 43 H16 3.2568 -3.1180 -3.1377 H 1 noname 0.0622 44 H17 5.4639 -2.5429 -3.9637 H 1 noname 0.0622 45 H18 10.1312 -10.1944 2.1576 H 1 noname 0.0863 46 H19 8.1350 -13.5225 0.6885 H 1 noname 0.0813 47 H20 10.4552 -14.1035 1.3366 H 1 noname 0.1747 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 28 1 6 4 6 2 7 4 29 1 8 5 7 2 9 5 30 1 10 6 7 1 11 6 31 1 12 7 8 1 13 8 9 1 14 8 10 1 15 8 32 1 16 9 11 1 17 9 33 1 18 10 12 2 19 10 13 1 20 11 14 1 21 11 34 1 22 11 35 1 23 12 15 1 24 12 36 1 25 13 16 2 26 13 37 1 27 14 17 2 28 14 18 1 29 15 19 2 30 15 38 1 31 16 19 1 32 16 39 1 33 17 20 1 34 17 40 1 35 18 21 2 36 18 41 1 37 19 22 1 38 20 23 2 39 20 42 1 40 21 23 1 41 21 43 1 42 22 24 1 43 22 25 2 44 23 44 1 45 24 26 2 46 24 45 1 47 25 27 1 48 25 46 1 49 26 27 1 50 27 47 1 @SUBSTRUCTURE 1 noname 1