@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3445 59 61 1 SMALL USER_CHARGES @ATOM 1 Cl1 2.7688 1.3390 -3.8420 Cl 1 noname -0.0774 2 C1 3.7077 2.1881 -2.7059 C.2 1 noname 0.0115 3 C2 3.3516 2.3091 -1.3339 C.2 1 noname 0.0254 4 C3 4.8906 2.7841 -3.1819 C.2 1 noname -0.0217 5 C4 4.2075 3.0362 -0.4609 C.2 1 noname 0.0115 6 C5 2.1666 1.7032 -0.8419 C.2 1 noname 0.0287 7 C6 5.7256 3.5002 -2.3128 C.2 1 noname -0.0405 8 Cl2 3.8925 3.2412 1.1970 Cl 1 noname -0.0774 9 C7 5.3855 3.6252 -0.9598 C.2 1 noname -0.0217 10 C8 2.1586 0.3803 -0.3378 C.2 1 noname 0.0663 11 C9 0.9596 2.4352 -0.8509 C.2 1 noname 0.0052 12 N1 0.9876 -0.1415 0.1141 N.2 1 noname -0.1814 13 N2 3.3115 -0.3415 -0.3138 N.3 1 noname -0.1056 14 C10 -0.2253 1.8533 -0.3718 C.2 1 noname 0.0051 15 C11 -0.1864 0.5304 0.1152 C.2 1 noname 0.0613 16 C12 3.4844 -1.6045 0.1421 C.2 1 noname 0.0443 17 C13 -1.4674 2.5083 -0.3458 C.2 1 noname 0.0305 18 N3 -1.3104 -0.0624 0.5762 N.2 1 noname -0.1928 19 O1 4.6454 -2.0634 0.0682 O.2 1 noname -0.2734 20 N4 2.4884 -2.3604 0.6612 N.3 1 noname -0.0577 21 N5 -2.5594 1.8624 0.1302 N.2 1 noname -0.2261 22 C14 -2.4975 0.5895 0.5883 C.2 1 noname 0.0982 23 C15 2.6584 -3.6803 1.1582 C.3 1 noname 0.0011 24 N6 -3.6205 -0.0003 1.0393 N.3 1 noname -0.0673 25 C16 2.2493 -3.7203 2.6342 C.3 1 noname -0.0521 26 C17 -3.6416 -1.3362 1.5163 C.3 1 noname 0.0157 27 C18 -5.0655 -1.7141 1.9514 C.3 1 noname 0.0112 28 N7 -5.0936 -3.0991 2.4765 N.3 1 noname -0.3025 29 C19 -6.2246 -3.2830 3.4135 C.3 1 noname -0.0046 30 C20 -5.1726 -4.0760 1.3655 C.3 1 noname -0.0046 31 C21 -5.8777 -2.7240 4.7995 C.3 1 noname -0.0524 32 C22 -4.6137 -5.4379 1.7995 C.3 1 noname -0.0524 33 H1 5.1556 2.7032 -4.1648 H 1 noname 0.0638 34 H2 6.5815 3.9292 -2.6658 H 1 noname 0.0623 35 H3 6.0064 4.1503 -0.3418 H 1 noname 0.0638 36 H4 0.9455 3.3922 -1.2088 H 1 noname 0.0638 37 H5 4.1054 0.0954 -0.6577 H 1 noname 0.1400 38 H6 -1.5554 3.4674 -0.6837 H 1 noname 0.0848 39 H7 1.6004 -1.9754 0.7013 H 1 noname 0.1323 40 H8 2.0144 -4.3542 0.5923 H 1 noname 0.0430 41 H9 3.6903 -4.0242 1.0673 H 1 noname 0.0430 42 H10 -4.4446 0.5096 1.0293 H 1 noname 0.1312 43 H11 2.3603 -4.7362 3.0153 H 1 noname 0.0243 44 H12 2.8873 -3.0493 3.2102 H 1 noname 0.0243 45 H13 1.2093 -3.4093 2.7393 H 1 noname 0.0243 46 H14 -2.9736 -1.4321 2.3744 H 1 noname 0.0446 47 H15 -3.3046 -2.0071 0.7264 H 1 noname 0.0446 48 H16 -5.7506 -1.6150 1.1065 H 1 noname 0.0443 49 H17 -5.3706 -1.0081 2.7234 H 1 noname 0.0443 50 H18 -7.1216 -2.7919 3.0325 H 1 noname 0.0427 51 H19 -6.4437 -4.3439 3.5395 H 1 noname 0.0427 52 H20 -6.2046 -4.1919 1.0316 H 1 noname 0.0427 53 H21 -4.5757 -3.7389 0.5186 H 1 noname 0.0427 54 H22 -6.6907 -2.9459 5.4915 H 1 noname 0.0243 55 H23 -4.9627 -3.1929 5.1615 H 1 noname 0.0243 56 H24 -5.7357 -1.6460 4.7546 H 1 noname 0.0243 57 H25 -4.6148 -6.1158 0.9466 H 1 noname 0.0243 58 H26 -3.5918 -5.3138 2.1576 H 1 noname 0.0243 59 H27 -5.2237 -5.8668 2.5936 H 1 noname 0.0243 @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 33 1 8 5 8 1 9 5 9 2 10 6 10 1 11 6 11 2 12 7 9 1 13 7 34 1 14 9 35 1 15 10 12 2 16 10 13 1 17 11 14 1 18 11 36 1 19 12 15 1 20 13 16 1 21 13 37 1 22 14 17 2 23 14 15 1 24 15 18 2 25 16 19 2 26 16 20 1 27 17 21 1 28 17 38 1 29 18 22 1 30 20 23 1 31 20 39 1 32 21 22 2 33 22 24 1 34 23 25 1 35 23 40 1 36 23 41 1 37 24 26 1 38 24 42 1 39 25 43 1 40 25 44 1 41 25 45 1 42 26 27 1 43 26 46 1 44 26 47 1 45 27 28 1 46 27 48 1 47 27 49 1 48 28 29 1 49 28 30 1 50 29 31 1 51 29 50 1 52 29 51 1 53 30 32 1 54 30 52 1 55 30 53 1 56 31 54 1 57 31 55 1 58 31 56 1 59 32 57 1 60 32 58 1 61 32 59 1 @SUBSTRUCTURE 1 noname 1