@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=4188 59 63 1 SMALL USER_CHARGES @ATOM 1 Cl1 2.1414 1.2487 5.1804 Cl 1 noname -0.0766 2 C1 3.5283 1.7468 4.3315 C.2 1 noname 0.0158 3 C2 3.6872 1.5789 2.9286 C.2 1 noname 0.0269 4 C3 4.5522 2.3498 5.0885 C.2 1 noname -0.0208 5 C4 2.6632 0.9699 2.1556 C.2 1 noname 0.0579 6 C5 4.8891 2.0219 2.3116 C.2 1 noname 0.0158 7 C6 5.7291 2.7888 4.4686 C.2 1 noname -0.0362 8 C7 2.6091 -0.4349 1.9616 C.2 1 noname 0.1043 9 C8 1.6782 1.7670 1.5587 C.2 1 noname 0.0092 10 Cl2 5.1991 1.8619 0.6467 Cl 1 noname -0.0766 11 C9 5.8981 2.6239 3.0877 C.2 1 noname -0.0208 12 O1 3.4901 -1.1508 2.4937 O.2 1 noname -0.2741 13 N1 1.6071 -1.0098 1.1997 N.3 1 noname -0.1268 14 C10 0.6581 1.1860 0.7787 C.2 1 noname -0.0128 15 C11 0.6291 -0.2218 0.6018 C.2 1 noname 0.0067 16 C12 1.5891 -2.4378 1.0248 C.3 1 noname -0.0003 17 C13 -0.3258 1.9841 0.1668 C.2 1 noname 0.0119 18 C14 -0.4029 -0.7697 -0.1931 C.2 1 noname 0.0000 19 N2 -1.2848 1.4021 -0.5920 N.2 1 noname -0.2571 20 C15 -1.3609 0.0632 -0.7960 C.2 1 noname 0.0334 21 N3 -2.3079 -0.5087 -1.5820 N.3 1 noname -0.0035 22 C16 -3.2830 0.1373 -2.2709 C.2 1 noname -0.0612 23 C17 -4.0820 1.1543 -1.7068 C.2 1 noname -0.0591 24 C18 -3.5340 -0.2756 -3.5928 C.2 1 noname -0.0591 25 C19 -5.1040 1.7573 -2.4618 C.2 1 noname -0.0668 26 C20 -4.5490 0.3323 -4.3507 C.2 1 noname -0.0668 27 C21 -5.3391 1.3524 -3.7887 C.2 1 noname -0.0548 28 N4 -6.3311 1.9254 -4.5186 N.3 1 noname -0.1380 29 C22 -7.7031 1.7535 -4.1696 C.3 1 noname 0.0159 30 C23 -6.0572 2.6685 -5.7055 C.3 1 noname 0.0159 31 C24 -8.4412 1.1116 -5.3565 C.3 1 noname 0.0112 32 C25 -6.8012 2.0215 -6.8845 C.3 1 noname 0.0112 33 N5 -8.2422 1.9196 -6.5774 N.3 1 noname -0.3037 34 C26 -8.9592 1.3066 -7.7083 C.3 1 noname -0.0132 35 H1 4.4492 2.4739 6.0976 H 1 noname 0.0638 36 H2 6.4650 3.2269 5.0236 H 1 noname 0.0623 37 H3 1.7021 2.7820 1.6857 H 1 noname 0.0638 38 H4 6.7660 2.9460 2.6548 H 1 noname 0.0638 39 H5 1.6660 -2.6787 -0.0360 H 1 noname 0.0403 40 H6 0.6561 -2.8437 1.4188 H 1 noname 0.0403 41 H7 2.4110 -2.9397 1.5378 H 1 noname 0.0403 42 H8 -0.3239 2.9991 0.2818 H 1 noname 0.0846 43 H9 -0.4579 -1.7767 -0.3460 H 1 noname 0.0673 44 H10 -2.2460 -1.4676 -1.7119 H 1 noname 0.1357 45 H11 -3.9280 1.4523 -0.7428 H 1 noname 0.0639 46 H12 -2.9751 -1.0215 -4.0107 H 1 noname 0.0639 47 H13 -5.6780 2.4883 -2.0407 H 1 noname 0.0639 48 H14 -4.7171 0.0254 -5.3096 H 1 noname 0.0639 49 H15 -8.1451 2.7295 -3.9605 H 1 noname 0.0448 50 H16 -7.8262 1.1176 -3.2905 H 1 noname 0.0448 51 H17 -6.4182 3.6905 -5.5765 H 1 noname 0.0448 52 H18 -4.9882 2.7045 -5.9305 H 1 noname 0.0448 53 H19 -9.5042 1.0576 -5.1205 H 1 noname 0.0443 54 H20 -8.0602 0.0997 -5.5094 H 1 noname 0.0443 55 H21 -6.3842 1.0296 -7.0714 H 1 noname 0.0443 56 H22 -6.6572 2.6396 -7.7724 H 1 noname 0.0443 57 H23 -8.8303 1.9207 -8.6002 H 1 noname 0.0394 58 H24 -8.5763 0.3037 -7.9053 H 1 noname 0.0394 59 H25 -10.0233 1.2447 -7.4783 H 1 noname 0.0394 @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 35 1 8 5 8 1 9 5 9 2 10 6 10 1 11 6 11 2 12 7 11 1 13 7 36 1 14 8 12 2 15 8 13 1 16 9 14 1 17 9 37 1 18 11 38 1 19 13 15 1 20 13 16 1 21 14 17 1 22 14 15 2 23 15 18 1 24 16 39 1 25 16 40 1 26 16 41 1 27 17 19 2 28 17 42 1 29 18 20 2 30 18 43 1 31 19 20 1 32 20 21 1 33 21 22 1 34 21 44 1 35 22 23 2 36 22 24 1 37 23 25 1 38 23 45 1 39 24 26 2 40 24 46 1 41 25 27 2 42 25 47 1 43 26 27 1 44 26 48 1 45 27 28 1 46 28 29 1 47 28 30 1 48 29 31 1 49 29 49 1 50 29 50 1 51 30 32 1 52 30 51 1 53 30 52 1 54 31 33 1 55 31 53 1 56 31 54 1 57 32 33 1 58 32 55 1 59 32 56 1 60 33 34 1 61 34 57 1 62 34 58 1 63 34 59 1 @SUBSTRUCTURE 1 noname 1