@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50442285 51 54 1 SMALL USER_CHARGES @ATOM 1 Cl1 20.2519 -12.2467 4.6492 Cl 1 noname -0.0607 2 C1 20.5069 -10.5877 4.9452 C.2 1 noname 0.0542 3 C2 21.7198 -10.2217 5.5773 C.2 1 noname 0.0560 4 C3 19.5469 -9.5887 4.5983 C.2 1 noname 0.0302 5 F1 22.6327 -11.0956 5.9163 F 1 noname -0.1575 6 C4 21.9867 -8.8787 5.8703 C.2 1 noname 0.0108 7 C5 19.8418 -8.2317 4.9143 C.2 1 noname 0.0006 8 C6 18.2579 -9.9507 3.9294 C.3 1 noname 0.0348 9 C7 21.0537 -7.8907 5.5424 C.2 1 noname -0.0095 10 Cl2 18.8128 -6.9238 4.5763 Cl 1 noname -0.0816 11 S1 18.0188 -8.9886 2.4165 S.3 1 noname -0.1006 12 C8 17.0509 -9.8176 4.8784 C.3 1 noname -0.0487 13 C9 16.5789 -9.6206 1.6856 C.2 1 noname -0.0033 14 C10 16.5068 -10.9355 1.1997 C.2 1 noname 0.0470 15 C11 15.4469 -8.7986 1.5716 C.2 1 noname -0.0065 16 N1 15.3528 -11.3814 0.6517 N.2 1 noname -0.2588 17 N2 17.5627 -11.7574 1.2547 N.3 1 noname -0.1125 18 C12 14.2449 -9.2735 0.9997 C.2 1 noname -0.0344 19 C13 14.2438 -10.6104 0.5417 C.2 1 noname 0.0102 20 C14 13.0939 -8.4485 0.8928 C.2 1 noname 0.0130 21 C15 12.9349 -7.1275 1.3028 C.2 1 noname 0.0297 22 C16 11.8519 -8.7654 0.3508 C.2 1 noname -0.0664 23 N3 11.6909 -6.7135 1.0168 N.2 1 noname -0.2932 24 N4 11.0529 -7.6894 0.4519 N.3 1 noname -0.0215 25 C17 9.7029 -7.6153 0.0049 C.3 1 noname -0.0209 26 C18 8.7649 -7.2953 1.1819 C.3 1 noname -0.0088 27 C19 9.5598 -6.5273 -1.0738 C.3 1 noname -0.0088 28 C20 7.3229 -7.1503 0.6740 C.3 1 noname 0.0485 29 C21 8.0899 -6.4073 -1.5018 C.3 1 noname 0.0485 30 O1 7.2719 -6.1663 -0.3578 O.3 1 noname -0.3811 31 H1 22.8606 -8.6146 6.3273 H 1 noname 0.0654 32 H2 18.2588 -10.9876 3.6114 H 1 noname 0.0468 33 H3 21.2717 -6.9176 5.7684 H 1 noname 0.0639 34 H4 17.2489 -10.3536 5.8084 H 1 noname 0.0245 35 H5 16.8359 -8.7756 5.1044 H 1 noname 0.0245 36 H6 16.1719 -10.2575 4.4074 H 1 noname 0.0245 37 H7 15.5098 -7.8426 1.9247 H 1 noname 0.0642 38 H8 17.4886 -12.6603 0.9098 H 1 noname 0.1258 39 H9 18.4006 -11.4493 1.6337 H 1 noname 0.1258 40 H10 13.4098 -11.0183 0.1178 H 1 noname 0.0846 41 H11 13.6468 -6.5514 1.7528 H 1 noname 0.0863 42 H12 11.5838 -9.6603 -0.0580 H 1 noname 0.0816 43 H13 9.3968 -8.5702 -0.4279 H 1 noname 0.0528 44 H14 8.8118 -8.0982 1.9190 H 1 noname 0.0310 45 H15 9.0718 -6.3603 1.6520 H 1 noname 0.0310 46 H16 9.8928 -5.5683 -0.6738 H 1 noname 0.0310 47 H17 10.1698 -6.7853 -1.9397 H 1 noname 0.0310 48 H18 6.6779 -6.8412 1.4970 H 1 noname 0.0567 49 H19 6.9718 -8.1072 0.2861 H 1 noname 0.0567 50 H20 7.9828 -5.5773 -2.2007 H 1 noname 0.0567 51 H21 7.7728 -7.3292 -1.9907 H 1 noname 0.0567 @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 8 1 8 6 9 2 9 6 31 1 10 7 10 1 11 7 9 1 12 8 11 1 13 8 12 1 14 8 32 1 15 9 33 1 16 11 13 1 17 12 34 1 18 12 35 1 19 12 36 1 20 13 14 2 21 13 15 1 22 14 16 1 23 14 17 1 24 15 18 2 25 15 37 1 26 16 19 2 27 17 38 1 28 17 39 1 29 18 20 1 30 18 19 1 31 19 40 1 32 20 21 1 33 20 22 2 34 21 23 2 35 21 41 1 36 22 24 1 37 22 42 1 38 23 24 1 39 24 25 1 40 25 26 1 41 25 27 1 42 25 43 1 43 26 28 1 44 26 44 1 45 26 45 1 46 27 29 1 47 27 46 1 48 27 47 1 49 28 30 1 50 28 48 1 51 28 49 1 52 29 30 1 53 29 50 1 54 29 51 1 @SUBSTRUCTURE 1 noname 1