@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50444380 51 54 1 SMALL USER_CHARGES @ATOM 1 Cl1 7.5090 -0.6097 -0.6097 Cl 1 noname -0.0718 2 C1 8.9660 -1.3997 -0.2486 C.2 1 noname 0.0245 3 C2 8.9970 -2.7317 0.2274 C.2 1 noname 0.0239 4 C3 10.1660 -0.6896 -0.4296 C.2 1 noname -0.0073 5 N1 7.8209 -3.4037 0.3844 N.3 1 noname -0.1269 6 C4 10.2500 -3.3347 0.4834 C.2 1 noname 0.0153 7 C5 11.3990 -1.2956 -0.1466 C.2 1 noname -0.0097 8 C6 7.4898 -4.2927 1.3635 C.2 1 noname 0.1234 9 C7 11.4599 -2.6276 0.3155 C.2 1 noname -0.0026 10 O1 8.3388 -4.6007 2.2346 O.2 1 noname -0.2701 11 C8 6.1857 -4.8537 1.4466 C.2 1 noname 0.1147 12 C9 12.7009 -3.2396 0.6105 C.2 1 noname 0.0131 13 C10 5.1347 -4.5196 0.5376 C.2 1 noname 0.1282 14 C11 5.8747 -5.7716 2.4686 C.2 1 noname 0.0444 15 O2 12.7919 -4.4876 0.6856 O.2 1 noname -0.2960 16 N2 13.8079 -2.4945 0.8335 N.3 1 noname -0.0748 17 O3 5.2896 -3.7196 -0.4103 O.2 1 noname -0.2690 18 N3 3.8936 -5.0626 0.6766 N.3 1 noname -0.1036 19 C12 4.5796 -6.3226 2.5907 C.2 1 noname 0.0279 20 C13 15.0740 -3.0584 1.1456 C.3 1 noname 0.0281 21 C14 3.5865 -5.9386 1.6677 C.2 1 noname 0.0704 22 C15 4.2085 -7.2366 3.5888 C.2 1 noname 0.0389 23 C16 16.0690 -1.9874 1.3327 C.2 1 noname -0.0486 24 N4 2.3324 -6.4376 1.7687 N.2 1 noname -0.1689 25 N5 2.9364 -7.7026 3.6388 N.2 1 noname -0.1957 26 C17 17.1710 -1.8623 0.4607 C.2 1 noname -0.0531 27 C18 15.9259 -1.0693 2.3938 C.2 1 noname -0.0531 28 C19 1.9934 -7.3146 2.7468 C.2 1 noname 0.1242 29 C20 18.1109 -0.8342 0.6447 C.2 1 noname -0.0594 30 C21 16.8659 -0.0402 2.5788 C.2 1 noname -0.0594 31 O4 0.7333 -7.8146 2.8629 O.3 1 noname -0.2091 32 C22 17.9569 0.0788 1.7018 C.2 1 noname -0.0613 33 C23 -0.2927 -7.3615 1.9779 C.3 1 noname 0.0456 34 H1 10.1530 0.2744 -0.7675 H 1 noname 0.0639 35 H2 7.1168 -3.1677 -0.2385 H 1 noname 0.1375 36 H3 10.2789 -4.3047 0.8005 H 1 noname 0.0648 37 H4 12.2540 -0.7546 -0.2885 H 1 noname 0.0631 38 H5 6.5927 -6.0476 3.1427 H 1 noname 0.0640 39 H6 13.7319 -1.5284 0.7866 H 1 noname 0.1317 40 H7 3.2015 -4.8076 0.0466 H 1 noname 0.1390 41 H8 14.9999 -3.6434 2.0647 H 1 noname 0.0483 42 H9 15.3759 -3.7244 0.3336 H 1 noname 0.0483 43 H10 4.8885 -7.5526 4.2829 H 1 noname 0.0848 44 H11 17.2879 -2.5183 -0.3112 H 1 noname 0.0626 45 H12 15.1348 -1.1492 3.0338 H 1 noname 0.0626 46 H13 18.9050 -0.7492 0.0088 H 1 noname 0.0622 47 H14 16.7549 0.6208 3.3479 H 1 noname 0.0622 48 H15 18.6379 0.8268 1.8328 H 1 noname 0.0622 49 H16 -0.0288 -7.5895 0.9439 H 1 noname 0.0536 50 H17 -0.4378 -6.2854 2.0880 H 1 noname 0.0536 51 H18 -1.2248 -7.8695 2.2259 H 1 noname 0.0536 @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 34 1 8 5 8 1 9 5 35 1 10 6 9 2 11 6 36 1 12 7 9 1 13 7 37 1 14 8 10 2 15 8 11 1 16 9 12 1 17 11 13 1 18 11 14 2 19 12 15 2 20 12 16 1 21 13 17 2 22 13 18 1 23 14 19 1 24 14 38 1 25 16 20 1 26 16 39 1 27 18 21 1 28 18 40 1 29 19 22 1 30 19 21 2 31 20 23 1 32 20 41 1 33 20 42 1 34 21 24 1 35 22 25 2 36 22 43 1 37 23 26 2 38 23 27 1 39 24 28 2 40 25 28 1 41 26 29 1 42 26 44 1 43 27 30 2 44 27 45 1 45 28 31 1 46 29 32 2 47 29 46 1 48 30 32 1 49 30 47 1 50 31 33 1 51 32 48 1 52 33 49 1 53 33 50 1 54 33 51 1 @SUBSTRUCTURE 1 noname 1