@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=4176 61 64 1 SMALL USER_CHARGES @ATOM 1 Cl1 5.2536 1.4474 0.5426 Cl 1 noname -0.0766 2 C1 4.8466 1.9574 2.1125 C.2 1 noname 0.0158 3 C2 3.5746 1.7245 2.7036 C.2 1 noname 0.0269 4 C3 5.8435 2.6414 2.8346 C.2 1 noname -0.0208 5 C4 2.5626 1.0335 1.9867 C.2 1 noname 0.0579 6 C5 3.3306 2.1915 4.0256 C.2 1 noname 0.0158 7 C6 5.5924 3.0975 4.1356 C.2 1 noname -0.0362 8 C7 2.4386 -0.3803 2.0417 C.2 1 noname 0.1043 9 C8 1.6556 1.7545 1.1998 C.2 1 noname 0.0084 10 Cl2 1.8526 1.9715 4.8356 Cl 1 noname -0.0766 11 C9 4.3425 2.8735 4.7276 C.2 1 noname -0.0208 12 O1 3.2485 -1.0292 2.7447 O.2 1 noname -0.2741 13 N1 1.4446 -1.0352 1.3348 N.3 1 noname -0.1269 14 C10 0.6416 1.0916 0.4809 C.2 1 noname -0.0202 15 C11 0.5416 -0.3221 0.5539 C.2 1 noname 0.0051 16 C12 1.3546 -2.4681 1.4149 C.3 1 noname -0.0003 17 C13 -0.2733 1.8137 -0.3090 C.2 1 noname 0.0105 18 C14 -0.4893 -0.9551 -0.1779 C.2 1 noname -0.0086 19 N2 -1.2403 1.1547 -0.9879 N.2 1 noname -0.2660 20 C15 -1.3803 -0.1931 -0.9498 C.2 1 noname 0.0304 21 N3 -2.3623 -0.8100 -1.6388 N.3 1 noname -0.1085 22 C16 -3.2993 -0.1050 -2.4377 C.3 1 noname 0.0014 23 C17 -4.2943 -1.0949 -3.0586 C.3 1 noname -0.0390 24 C18 -5.3103 -0.3518 -3.9395 C.3 1 noname -0.0392 25 C19 -6.3303 -1.3378 -4.5305 C.3 1 noname -0.0016 26 N4 -7.3993 -0.6338 -5.2694 N.3 1 noname -0.3007 27 C20 -6.8994 -0.0997 -6.5543 C.3 1 noname 0.0111 28 C21 -8.5113 -1.5707 -5.5293 C.3 1 noname 0.0111 29 C22 -8.0314 0.6052 -7.3161 C.3 1 noname 0.0108 30 C23 -9.6413 -0.8607 -6.2882 C.3 1 noname 0.0108 31 N5 -9.1325 -0.3426 -7.5711 N.3 1 noname -0.3037 32 C24 -10.2155 0.3323 -8.3070 C.3 1 noname -0.0132 33 H1 6.7604 2.8145 2.4197 H 1 noname 0.0638 34 H2 6.3204 3.5925 4.6526 H 1 noname 0.0623 35 H3 1.7295 2.7735 1.1478 H 1 noname 0.0638 36 H4 4.1784 3.2135 5.6776 H 1 noname 0.0638 37 H5 1.4725 -2.9000 0.4190 H 1 noname 0.0403 38 H6 0.3796 -2.7530 1.8149 H 1 noname 0.0403 39 H7 2.1164 -2.9090 2.0579 H 1 noname 0.0403 40 H8 -0.2174 2.8307 -0.3749 H 1 noname 0.0846 41 H9 -0.5964 -1.9690 -0.1529 H 1 noname 0.0673 42 H10 -2.4334 -1.7759 -1.5837 H 1 noname 0.1296 43 H11 -3.8444 0.6119 -1.8207 H 1 noname 0.0432 44 H12 -2.7754 0.4290 -3.2326 H 1 noname 0.0432 45 H13 -3.7514 -1.8188 -3.6675 H 1 noname 0.0280 46 H14 -4.8224 -1.6198 -2.2616 H 1 noname 0.0280 47 H15 -5.8384 0.3880 -3.3355 H 1 noname 0.0280 48 H16 -4.7744 0.1561 -4.7414 H 1 noname 0.0280 49 H17 -5.8194 -2.0447 -5.1864 H 1 noname 0.0430 50 H18 -6.7753 -1.8917 -3.7014 H 1 noname 0.0430 51 H19 -6.1105 0.6292 -6.3752 H 1 noname 0.0443 52 H20 -6.5035 -0.9077 -7.1712 H 1 noname 0.0443 53 H21 -8.1614 -2.4196 -6.1192 H 1 noname 0.0443 54 H22 -8.9094 -1.9376 -4.5823 H 1 noname 0.0443 55 H23 -7.6395 0.9742 -8.2640 H 1 noname 0.0443 56 H24 -8.3885 1.4512 -6.7251 H 1 noname 0.0443 57 H25 -10.0294 -0.0447 -5.6752 H 1 noname 0.0443 58 H26 -10.4433 -1.5766 -6.4752 H 1 noname 0.0443 59 H27 -11.0244 -0.3725 -8.4979 H 1 noname 0.0394 60 H28 -10.6025 1.1753 -7.7320 H 1 noname 0.0394 61 H29 -9.8375 0.6954 -9.2639 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 33 1 8 5 8 1 9 5 9 2 10 6 10 1 11 6 11 2 12 7 11 1 13 7 34 1 14 8 12 2 15 8 13 1 16 9 14 1 17 9 35 1 18 11 36 1 19 13 15 1 20 13 16 1 21 14 17 1 22 14 15 2 23 15 18 1 24 16 37 1 25 16 38 1 26 16 39 1 27 17 19 2 28 17 40 1 29 18 20 2 30 18 41 1 31 19 20 1 32 20 21 1 33 21 22 1 34 21 42 1 35 22 23 1 36 22 43 1 37 22 44 1 38 23 24 1 39 23 45 1 40 23 46 1 41 24 25 1 42 24 47 1 43 24 48 1 44 25 26 1 45 25 49 1 46 25 50 1 47 26 27 1 48 26 28 1 49 27 29 1 50 27 51 1 51 27 52 1 52 28 30 1 53 28 53 1 54 28 54 1 55 29 31 1 56 29 55 1 57 29 56 1 58 30 31 1 59 30 57 1 60 30 58 1 61 31 32 1 62 32 59 1 63 32 60 1 64 32 61 1 @SUBSTRUCTURE 1 noname 1