@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50444633 47 50 1 SMALL USER_CHARGES @ATOM 1 Cl1 12.9015 -5.0745 3.1695 Cl 1 noname -0.0004 2 C1 11.8954 -3.7774 2.7795 C.2 1 noname 0.0861 3 N1 11.7694 -2.7324 3.6276 N.2 1 noname -0.2165 4 N2 11.2073 -3.7694 1.6175 N.2 1 noname -0.2268 5 C2 10.9793 -1.6593 3.3736 C.2 1 noname 0.0435 6 C3 10.3963 -2.7373 1.2886 C.2 1 noname 0.0475 7 N3 10.8672 -0.6192 4.2496 N.3 1 noname 0.0093 8 C4 10.2503 -1.6313 2.1616 C.2 1 noname -0.0191 9 C5 9.7002 -2.7743 0.0676 C.2 1 noname 0.0407 10 C6 11.4452 -0.4182 5.4707 C.2 1 noname 0.0018 11 C7 9.3942 -0.5752 1.7847 C.2 1 noname 0.0263 12 C8 8.8452 -1.7162 -0.3043 C.2 1 noname 0.0622 13 C9 11.0891 0.7867 6.1108 C.2 1 noname -0.0315 14 C10 12.3412 -1.2882 6.1358 C.2 1 noname -0.0315 15 C11 8.6861 -0.6202 0.5707 C.2 1 noname 0.0477 16 O1 8.1661 -1.6932 -1.4902 O.3 1 noname -0.2628 17 C12 11.6091 1.1208 7.3718 C.2 1 noname 0.0144 18 C13 12.8621 -0.9551 7.3978 C.2 1 noname 0.0144 19 O2 7.8791 0.4368 0.2748 O.3 1 noname -0.2652 20 C14 8.2390 -2.7491 -2.4522 C.3 1 noname 0.0424 21 C15 12.5021 0.2508 8.0209 C.2 1 noname -0.0044 22 C16 6.4740 0.2299 0.1048 C.3 1 noname 0.0424 23 S1 13.1500 0.6549 9.5820 S 1 noname -0.0918 24 O3 14.6470 0.1199 9.6200 O.2 1 noname -0.1939 25 O4 12.7580 2.1500 9.9590 O.2 1 noname -0.1939 26 N4 12.4090 -0.3590 10.7000 N.3 1 noname 0.1249 27 C17 11.1029 -0.2670 10.9890 C.2 1 noname 0.1022 28 S2 10.3569 -1.3029 12.1621 S.3 1 noname -0.1788 29 N5 10.2888 0.6180 10.3931 N.2 1 noname -0.2129 30 C18 8.8838 -0.4699 11.8031 C.2 1 noname 0.0337 31 C19 9.0328 0.5181 10.8411 C.2 1 noname 0.0311 32 H1 10.2802 0.0947 3.9607 H 1 noname 0.1357 33 H2 9.8212 -3.5753 -0.5512 H 1 noname 0.0674 34 H3 9.2702 0.2338 2.3947 H 1 noname 0.0659 35 H4 10.4411 1.4318 5.6568 H 1 noname 0.0639 36 H5 12.6281 -2.1691 5.7188 H 1 noname 0.0639 37 H6 11.3350 1.9959 7.8189 H 1 noname 0.0639 38 H7 13.5071 -1.5941 7.8639 H 1 noname 0.0639 39 H8 7.8790 -3.6831 -2.0181 H 1 noname 0.0535 40 H9 9.2670 -2.8761 -2.7971 H 1 noname 0.0535 41 H10 7.6120 -2.4921 -3.3051 H 1 noname 0.0535 42 H11 6.0510 -0.2390 0.9939 H 1 noname 0.0535 43 H12 6.2730 -0.3950 -0.7650 H 1 noname 0.0535 44 H13 5.9950 1.1979 -0.0440 H 1 noname 0.0535 45 H14 12.9479 -1.0250 11.1521 H 1 noname 0.1530 46 H15 7.9947 -0.6828 12.2542 H 1 noname 0.0756 47 H16 8.2677 1.1051 10.5102 H 1 noname 0.0848 @BOND 1 1 2 1 2 2 3 1 3 2 4 2 4 3 5 2 5 4 6 1 6 5 7 1 7 5 8 1 8 6 9 2 9 6 8 1 10 7 10 1 11 7 32 1 12 8 11 2 13 9 12 1 14 9 33 1 15 10 13 2 16 10 14 1 17 11 15 1 18 11 34 1 19 12 16 1 20 12 15 2 21 13 17 1 22 13 35 1 23 14 18 2 24 14 36 1 25 15 19 1 26 16 20 1 27 17 21 2 28 17 37 1 29 18 21 1 30 18 38 1 31 19 22 1 32 20 39 1 33 20 40 1 34 20 41 1 35 21 23 1 36 22 42 1 37 22 43 1 38 22 44 1 39 23 24 2 40 23 25 2 41 23 26 1 42 26 27 1 43 26 45 1 44 27 28 1 45 27 29 2 46 28 30 1 47 29 31 1 48 30 31 2 49 30 46 1 50 31 47 1 @SUBSTRUCTURE 1 noname 1