@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3460 51 54 1 SMALL USER_CHARGES @ATOM 1 Cl1 4.5887 1.9776 1.0784 Cl 1 noname -0.0776 2 C1 4.6466 2.3627 -0.5775 C.2 1 noname 0.0091 3 C2 3.5465 2.1868 -1.4605 C.2 1 noname 0.0251 4 C3 5.8616 2.8877 -1.0604 C.2 1 noname -0.0220 5 C4 3.6955 2.5468 -2.8294 C.2 1 noname 0.0091 6 C5 2.3185 1.6558 -0.9854 C.2 1 noname -0.0074 7 C6 5.9965 3.2398 -2.4094 C.2 1 noname -0.0426 8 Cl2 2.4594 2.3699 -3.9834 Cl 1 noname -0.0776 9 C7 4.9194 3.0699 -3.2894 C.2 1 noname -0.0220 10 C8 2.1164 0.2649 -0.8333 C.2 1 noname 0.0526 11 C9 1.2574 2.5229 -0.6513 C.2 1 noname -0.0047 12 N1 0.9294 -0.2050 -0.3783 N.2 1 noname -0.2208 13 N2 3.0694 -0.6340 -1.1283 N.3 1 noname -0.1126 14 C10 0.0374 2.0039 -0.1823 C.2 1 noname -0.0226 15 C11 -0.1055 0.6060 -0.0512 C.2 1 noname 0.0525 16 C12 -1.0666 2.7970 0.1697 C.2 1 noname 0.0249 17 N3 -1.2676 0.0770 0.3967 N.2 1 noname -0.1940 18 N4 -2.2046 2.2080 0.6107 N.2 1 noname -0.2270 19 C13 -2.3176 0.8621 0.7288 C.2 1 noname 0.0980 20 N5 -3.4487 0.2801 1.1669 N.3 1 noname -0.0682 21 C14 -4.6028 1.0172 1.5339 C.3 1 noname 0.0041 22 C15 -5.7028 0.0492 1.9940 C.3 1 noname -0.0273 23 C16 -7.0059 0.7993 2.3190 C.3 1 noname -0.0004 24 N6 -6.8060 1.9093 3.2761 N.3 1 noname -0.2986 25 C17 -8.0470 2.7074 3.3631 C.3 1 noname 0.0219 26 C18 -6.4450 1.4074 4.6192 C.3 1 noname 0.0219 27 C19 -7.8530 3.8814 4.3342 C.3 1 noname 0.0595 28 C20 -6.2600 2.5834 5.5882 C.3 1 noname 0.0595 29 O1 -7.4421 3.3805 5.6032 O.3 1 noname -0.3786 30 H1 6.6575 3.0188 -0.4344 H 1 noname 0.0638 31 H2 6.8795 3.6199 -2.7513 H 1 noname 0.0623 32 H3 5.0374 3.3309 -4.2703 H 1 noname 0.0638 33 H4 1.3734 3.5339 -0.7503 H 1 noname 0.0638 34 H5 2.8904 -1.5799 -1.0102 H 1 noname 0.1258 35 H6 3.9324 -0.3389 -1.4562 H 1 noname 0.1258 36 H7 -1.0217 3.8140 0.0947 H 1 noname 0.0848 37 H8 -3.4707 -0.6867 1.2319 H 1 noname 0.1312 38 H9 -4.9618 1.5913 0.6779 H 1 noname 0.0433 39 H10 -4.3578 1.7012 2.3490 H 1 noname 0.0433 40 H11 -5.9059 -0.6656 1.1960 H 1 noname 0.0293 41 H12 -5.3619 -0.4996 2.8720 H 1 noname 0.0293 42 H13 -7.3939 1.2043 1.3831 H 1 noname 0.0431 43 H14 -7.7339 0.0903 2.7161 H 1 noname 0.0431 44 H15 -8.2990 3.1064 2.3802 H 1 noname 0.0454 45 H16 -8.8701 2.0844 3.7162 H 1 noname 0.0454 46 H17 -7.2291 0.7494 4.9982 H 1 noname 0.0454 47 H18 -5.5070 0.8554 4.5752 H 1 noname 0.0454 48 H19 -7.0941 4.5585 3.9412 H 1 noname 0.0579 49 H20 -8.7931 4.4215 4.4452 H 1 noname 0.0579 50 H21 -6.0681 2.2034 6.5923 H 1 noname 0.0579 51 H22 -5.4131 3.1905 5.2663 H 1 noname 0.0579 @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 30 1 8 5 8 1 9 5 9 2 10 6 10 1 11 6 11 2 12 7 9 1 13 7 31 1 14 9 32 1 15 10 12 2 16 10 13 1 17 11 14 1 18 11 33 1 19 12 15 1 20 13 34 1 21 13 35 1 22 14 16 2 23 14 15 1 24 15 17 2 25 16 18 1 26 16 36 1 27 17 19 1 28 18 19 2 29 19 20 1 30 20 21 1 31 20 37 1 32 21 22 1 33 21 38 1 34 21 39 1 35 22 23 1 36 22 40 1 37 22 41 1 38 23 24 1 39 23 42 1 40 23 43 1 41 24 25 1 42 24 26 1 43 25 27 1 44 25 44 1 45 25 45 1 46 26 28 1 47 26 46 1 48 26 47 1 49 27 29 1 50 27 48 1 51 27 49 1 52 28 29 1 53 28 50 1 54 28 51 1 @SUBSTRUCTURE 1 noname 1