@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50444374 52 56 1 SMALL USER_CHARGES @ATOM 1 Cl1 14.7286 -1.7351 4.7766 Cl 1 noname -0.0713 2 C1 14.6115 -3.1521 3.8506 C.2 1 noname 0.0329 3 C2 15.6265 -3.5340 2.9426 C.2 1 noname 0.0239 4 C3 13.4714 -3.9611 4.0097 C.2 1 noname -0.0073 5 N1 16.7196 -2.7340 2.7826 N.3 1 noname -0.1270 6 C4 15.4595 -4.7141 2.1856 C.2 1 noname 0.0210 7 C5 13.3274 -5.1411 3.2636 C.2 1 noname -0.0037 8 C6 18.0196 -3.1319 2.6856 C.2 1 noname 0.1234 9 C7 14.3194 -5.5311 2.3406 C.2 1 noname -0.0064 10 O1 18.2935 -4.3550 2.7307 O.2 1 noname -0.2701 11 C8 19.0796 -2.1918 2.5617 C.2 1 noname 0.1147 12 C9 14.1743 -6.7151 1.5886 C.2 1 noname 0.1375 13 C10 18.8655 -0.7787 2.5237 C.2 1 noname 0.1282 14 C11 20.4126 -2.6348 2.4747 C.2 1 noname 0.0444 15 N2 13.1502 -7.5781 1.6637 N.2 1 noname -0.1005 16 N3 15.0393 -7.1811 0.6786 N.2 1 noname -0.2368 17 O2 17.7264 -0.2676 2.5918 O.2 1 noname -0.2690 18 N4 19.9145 0.0823 2.4118 N.3 1 noname -0.1036 19 C12 21.4846 -1.7217 2.3608 C.2 1 noname 0.0279 20 N5 13.3952 -8.5291 0.8247 N.2 1 noname -0.1714 21 N6 14.5222 -8.2811 0.2387 N.3 1 noname 0.0537 22 C13 21.2025 -0.3416 2.3328 C.2 1 noname 0.0704 23 C14 22.8317 -2.1047 2.2738 C.2 1 noname 0.0389 24 C15 15.1172 -9.1151 -0.7423 C.3 1 noname 0.0348 25 N7 22.2086 0.5574 2.2268 N.2 1 noname -0.1689 26 N8 23.7957 -1.1586 2.1698 N.2 1 noname -0.1957 27 C16 15.1922 -8.4350 -2.0493 C.2 1 noname -0.0455 28 C17 23.5026 0.1664 2.1449 C.2 1 noname 0.1242 29 C18 14.0081 -8.0790 -2.7263 C.2 1 noname -0.0521 30 C19 16.4372 -8.1370 -2.6392 C.2 1 noname -0.0521 31 O3 24.4676 1.1185 2.0429 O.3 1 noname -0.2091 32 C20 14.0660 -7.4389 -3.9753 C.2 1 noname -0.0587 33 C21 16.4972 -7.4929 -3.8873 C.2 1 noname -0.0587 34 C22 25.8386 0.7295 1.9389 C.3 1 noname 0.0456 35 C23 15.3121 -7.1459 -4.5573 C.2 1 noname -0.0621 36 H1 12.7364 -3.6990 4.6697 H 1 noname 0.0639 37 H2 16.5535 -1.7799 2.7996 H 1 noname 0.1375 38 H3 16.1815 -4.9800 1.5136 H 1 noname 0.0647 39 H4 12.4913 -5.7121 3.3977 H 1 noname 0.0630 40 H5 20.6186 -3.6368 2.4948 H 1 noname 0.0640 41 H6 19.7345 1.0344 2.3888 H 1 noname 0.1390 42 H7 23.0946 -3.0918 2.2889 H 1 noname 0.0848 43 H8 14.5262 -10.0261 -0.8532 H 1 noname 0.0559 44 H9 16.1123 -9.3981 -0.3932 H 1 noname 0.0559 45 H10 13.0990 -8.2890 -2.3102 H 1 noname 0.0626 46 H11 17.3032 -8.3860 -2.1592 H 1 noname 0.0626 47 H12 13.2049 -7.1869 -4.4612 H 1 noname 0.0622 48 H13 17.4021 -7.2788 -4.3072 H 1 noname 0.0622 49 H14 25.9926 0.1316 1.0399 H 1 noname 0.0536 50 H15 26.1346 0.1525 2.8160 H 1 noname 0.0536 51 H16 26.4556 1.6256 1.8800 H 1 noname 0.0536 52 H17 15.3550 -6.6828 -5.4643 H 1 noname 0.0622 @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 36 1 8 5 8 1 9 5 37 1 10 6 9 2 11 6 38 1 12 7 9 1 13 7 39 1 14 8 10 2 15 8 11 1 16 9 12 1 17 11 13 1 18 11 14 2 19 12 15 1 20 12 16 2 21 13 17 2 22 13 18 1 23 14 19 1 24 14 40 1 25 15 20 2 26 16 21 1 27 18 22 1 28 18 41 1 29 19 23 1 30 19 22 2 31 20 21 1 32 21 24 1 33 22 25 1 34 23 26 2 35 23 42 1 36 24 27 1 37 24 43 1 38 24 44 1 39 25 28 2 40 26 28 1 41 27 29 2 42 27 30 1 43 28 31 1 44 29 32 1 45 29 45 1 46 30 33 2 47 30 46 1 48 31 34 1 49 32 35 2 50 32 47 1 51 33 35 1 52 33 48 1 53 34 49 1 54 34 50 1 55 34 51 1 56 35 52 1 @SUBSTRUCTURE 1 noname 1