@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3467 74 77 1 SMALL USER_CHARGES @ATOM 1 Cl1 2.1653 3.1589 -3.4299 Cl 1 noname -0.0774 2 C1 3.5143 2.7869 -2.4639 C.2 1 noname 0.0115 3 C2 3.4383 2.0060 -1.2759 C.2 1 noname 0.0254 4 C3 4.7572 3.2789 -2.9059 C.2 1 noname -0.0217 5 C4 4.6342 1.7310 -0.5558 C.2 1 noname 0.0115 6 C5 2.1892 1.4950 -0.8278 C.2 1 noname 0.0287 7 C6 5.9282 3.0040 -2.1858 C.2 1 noname -0.0405 8 Cl2 4.6731 0.8171 0.8771 Cl 1 noname -0.0774 9 C7 5.8671 2.2311 -1.0188 C.2 1 noname -0.0217 10 C8 1.8242 0.1401 -1.0238 C.2 1 noname 0.0663 11 C9 1.2742 2.3560 -0.1868 C.2 1 noname 0.0052 12 N1 0.6161 -0.2878 -0.5707 N.2 1 noname -0.1814 13 N2 2.6901 -0.7058 -1.6437 N.3 1 noname -0.1054 14 C10 0.0311 1.8731 0.2542 C.2 1 noname 0.0050 15 C11 -0.2768 0.5131 0.0552 C.2 1 noname 0.0613 16 C12 2.4841 -1.9977 -1.9857 C.2 1 noname 0.0457 17 C13 -0.9388 2.6631 0.8942 C.2 1 noname 0.0304 18 N3 -1.4518 0.0082 0.4923 N.2 1 noname -0.1929 19 O1 3.4581 -2.5876 -2.4996 O.2 1 noname -0.2730 20 N4 1.3011 -2.6377 -1.8226 N.3 1 noname -0.0539 21 N5 -2.1029 2.1022 1.3032 N.2 1 noname -0.2262 22 C14 -2.3678 0.7872 1.1183 C.2 1 noname 0.0981 23 C15 1.0331 -3.9896 -2.1896 C.3 1 noname 0.0182 24 N6 -3.5279 0.2693 1.5743 N.3 1 noname -0.0682 25 C16 1.8950 -4.9765 -1.3775 C.3 1 noname -0.0469 26 C17 -0.4499 -4.2515 -1.8755 C.3 1 noname -0.0469 27 C18 1.2470 -4.2206 -3.6985 C.3 1 noname -0.0469 28 C19 -3.8270 -1.1195 1.5164 C.3 1 noname 0.0029 29 C20 -2.9540 -1.9045 2.5155 C.3 1 noname -0.0389 30 C21 -2.8030 -3.3765 2.0965 C.3 1 noname -0.0392 31 C22 -1.7351 -4.0904 2.9466 C.3 1 noname -0.0016 32 N7 -0.4681 -3.3304 3.0276 N.3 1 noname -0.3007 33 C23 0.1817 -3.2143 1.7067 C.3 1 noname 0.0111 34 C24 0.4547 -3.9833 3.9756 C.3 1 noname 0.0111 35 C25 1.4857 -2.4133 1.8217 C.3 1 noname 0.0108 36 C26 1.7486 -3.1653 4.0977 C.3 1 noname 0.0108 37 N8 2.4006 -3.0602 2.7787 N.3 1 noname -0.3037 38 C27 3.6406 -2.2712 2.8878 C.3 1 noname -0.0132 39 H1 4.8232 3.8390 -3.7578 H 1 noname 0.0638 40 H2 6.8252 3.3650 -2.5128 H 1 noname 0.0623 41 H3 6.7311 2.0391 -0.5088 H 1 noname 0.0638 42 H4 1.5121 3.3401 -0.0437 H 1 noname 0.0638 43 H5 3.5601 -0.3447 -1.8727 H 1 noname 0.1400 44 H6 -0.7728 3.6561 1.0593 H 1 noname 0.0848 45 H7 0.5711 -2.1286 -1.4376 H 1 noname 0.1329 46 H8 -4.1769 0.8703 1.9714 H 1 noname 0.1312 47 H9 1.5810 -5.9995 -1.5865 H 1 noname 0.0249 48 H10 2.9460 -4.8715 -1.6465 H 1 noname 0.0249 49 H11 1.7849 -4.7815 -0.3115 H 1 noname 0.0249 50 H12 -0.7099 -5.2775 -2.1365 H 1 noname 0.0249 51 H13 -0.6439 -4.0965 -0.8145 H 1 noname 0.0249 52 H14 -1.0759 -3.5695 -2.4525 H 1 noname 0.0249 53 H15 0.8910 -5.2145 -3.9734 H 1 noname 0.0249 54 H16 0.6940 -3.4725 -4.2685 H 1 noname 0.0249 55 H17 2.3050 -4.1485 -3.9495 H 1 noname 0.0249 56 H18 -3.6650 -1.4845 0.4994 H 1 noname 0.0433 57 H19 -4.8750 -1.2705 1.7744 H 1 noname 0.0433 58 H20 -3.4030 -1.8525 3.5075 H 1 noname 0.0280 59 H21 -1.9650 -1.4525 2.5635 H 1 noname 0.0280 60 H22 -2.5171 -3.4304 1.0466 H 1 noname 0.0280 61 H23 -3.7581 -3.8864 2.2216 H 1 noname 0.0280 62 H24 -1.5491 -5.0794 2.5246 H 1 noname 0.0430 63 H25 -2.1371 -4.2144 3.9536 H 1 noname 0.0430 64 H26 0.3967 -4.2063 1.3117 H 1 noname 0.0443 65 H27 -0.4703 -2.6853 1.0127 H 1 noname 0.0443 66 H28 -0.0123 -4.0433 4.9597 H 1 noname 0.0443 67 H29 0.6977 -4.9923 3.6347 H 1 noname 0.0443 68 H30 1.2526 -1.3972 2.1457 H 1 noname 0.0443 69 H31 1.9586 -2.3723 0.8417 H 1 noname 0.0443 70 H32 1.5116 -2.1723 4.4837 H 1 noname 0.0443 71 H33 2.4186 -3.6672 4.7967 H 1 noname 0.0443 72 H34 4.3275 -2.7601 3.5789 H 1 noname 0.0394 73 H35 4.1175 -2.2031 1.9098 H 1 noname 0.0394 74 H36 3.4225 -1.2651 3.2499 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 39 1 8 5 8 1 9 5 9 2 10 6 10 1 11 6 11 2 12 7 9 1 13 7 40 1 14 9 41 1 15 10 12 2 16 10 13 1 17 11 14 1 18 11 42 1 19 12 15 1 20 13 16 1 21 13 43 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 44 1 29 18 22 1 30 20 23 1 31 20 45 1 32 21 22 2 33 22 24 1 34 23 25 1 35 23 26 1 36 23 27 1 37 24 28 1 38 24 46 1 39 25 47 1 40 25 48 1 41 25 49 1 42 26 50 1 43 26 51 1 44 26 52 1 45 27 53 1 46 27 54 1 47 27 55 1 48 28 29 1 49 28 56 1 50 28 57 1 51 29 30 1 52 29 58 1 53 29 59 1 54 30 31 1 55 30 60 1 56 30 61 1 57 31 32 1 58 31 62 1 59 31 63 1 60 32 33 1 61 32 34 1 62 33 35 1 63 33 64 1 64 33 65 1 65 34 36 1 66 34 66 1 67 34 67 1 68 35 37 1 69 35 68 1 70 35 69 1 71 36 37 1 72 36 70 1 73 36 71 1 74 37 38 1 75 38 72 1 76 38 73 1 77 38 74 1 @SUBSTRUCTURE 1 noname 1