@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50444635 41 43 1 SMALL USER_CHARGES @ATOM 1 Cl1 19.1134 -5.5906 -1.0804 Cl 1 noname -0.0004 2 C1 17.8763 -4.5335 -0.6353 C.2 1 noname 0.0861 3 N1 18.0703 -3.1974 -0.6883 N.2 1 noname -0.2165 4 N2 16.6812 -5.0095 -0.2252 N.2 1 noname -0.2268 5 C2 17.1192 -2.2934 -0.3462 C.2 1 noname 0.0435 6 C3 15.6781 -4.1755 0.1327 C.2 1 noname 0.0475 7 N3 17.3472 -0.9483 -0.4082 N.3 1 noname 0.0091 8 C4 15.8601 -2.7703 0.0888 C.2 1 noname -0.0191 9 C5 14.4490 -4.7184 0.5437 C.2 1 noname 0.0407 10 C6 18.4401 -0.2532 -0.8451 C.2 1 noname -0.0001 11 C7 14.7870 -1.9302 0.4588 C.2 1 noname 0.0263 12 C8 13.3880 -3.8773 0.9148 C.2 1 noname 0.0622 13 C9 19.6201 -0.7992 -1.4031 C.2 1 noname -0.0319 14 C10 18.3471 1.1478 -0.7251 C.2 1 noname -0.0319 15 C11 13.5519 -2.4762 0.8519 C.2 1 noname 0.0477 16 O1 12.2199 -4.4603 1.2959 O.3 1 noname -0.2628 17 C12 20.6661 0.0358 -1.8311 C.2 1 noname 0.0123 18 C13 19.3951 1.9839 -1.1451 C.2 1 noname 0.0123 19 O2 12.5428 -1.6152 1.1549 O.3 1 noname -0.2652 20 C14 11.7378 -4.2592 2.6270 C.3 1 noname 0.0424 21 C15 20.5591 1.4319 -1.7040 C.2 1 noname -0.0051 22 C16 11.3627 -1.6211 0.3470 C.3 1 noname 0.0424 23 S1 21.8571 2.4580 -2.2320 S 1 noname -0.1276 24 O3 22.6021 1.7510 -3.4460 O.2 1 noname -0.2002 25 O4 21.4000 3.9801 -2.1789 O.2 1 noname -0.2002 26 N4 22.9861 2.3461 -0.9979 N.3 1 noname -0.0111 27 H1 16.6161 -0.3942 -0.0961 H 1 noname 0.1357 28 H2 14.3250 -5.7304 0.5728 H 1 noname 0.0674 29 H3 14.8879 -0.9142 0.4269 H 1 noname 0.0659 30 H4 19.7361 -1.8021 -1.5170 H 1 noname 0.0639 31 H5 17.5090 1.5709 -0.3250 H 1 noname 0.0639 32 H6 21.5081 -0.3730 -2.2370 H 1 noname 0.0639 33 H7 19.3100 2.9960 -1.0430 H 1 noname 0.0639 34 H8 10.7907 -4.7872 2.7370 H 1 noname 0.0535 35 H9 12.4508 -4.6592 3.3510 H 1 noname 0.0535 36 H10 11.5727 -3.1991 2.8280 H 1 noname 0.0535 37 H11 10.6816 -0.8550 0.7140 H 1 noname 0.0535 38 H12 11.6177 -1.3981 -0.6909 H 1 noname 0.0535 39 H13 10.8606 -2.5881 0.3950 H 1 noname 0.0535 40 H14 23.6880 1.6801 -1.0468 H 1 noname 0.1404 41 H15 22.9480 2.9631 -0.2508 H 1 noname 0.1404 @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 27 1 12 8 11 2 13 9 12 1 14 9 28 1 15 10 13 2 16 10 14 1 17 11 15 1 18 11 29 1 19 12 16 1 20 12 15 2 21 13 17 1 22 13 30 1 23 14 18 2 24 14 31 1 25 15 19 1 26 16 20 1 27 17 21 2 28 17 32 1 29 18 21 1 30 18 33 1 31 19 22 1 32 20 34 1 33 20 35 1 34 20 36 1 35 21 23 1 36 22 37 1 37 22 38 1 38 22 39 1 39 23 24 2 40 23 25 2 41 23 26 1 42 26 40 1 43 26 41 1 @SUBSTRUCTURE 1 noname 1