@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=4172 55 57 1 SMALL USER_CHARGES @ATOM 1 Cl1 5.2348 1.5324 0.5406 Cl 1 noname -0.0766 2 C1 4.8127 2.0704 2.0976 C.2 1 noname 0.0158 3 C2 3.5457 1.8215 2.6927 C.2 1 noname 0.0269 4 C3 5.7916 2.7954 2.8047 C.2 1 noname -0.0208 5 C4 2.5517 1.0885 1.9907 C.2 1 noname 0.0579 6 C5 3.2886 2.3135 4.0027 C.2 1 noname 0.0158 7 C6 5.5276 3.2755 4.0947 C.2 1 noname -0.0362 8 C7 2.4506 -0.3243 2.0948 C.2 1 noname 0.1043 9 C8 1.6406 1.7665 1.1718 C.2 1 noname 0.0084 10 Cl2 1.8136 2.0775 4.8157 Cl 1 noname -0.0766 11 C9 4.2826 3.0355 4.6907 C.2 1 noname -0.0208 12 O1 3.2645 -0.9342 2.8278 O.2 1 noname -0.2741 13 N1 1.4746 -1.0202 1.4038 N.3 1 noname -0.1269 14 C10 0.6456 1.0606 0.4658 C.2 1 noname -0.0202 15 C11 0.5685 -0.3512 0.5889 C.2 1 noname 0.0051 16 C12 1.4045 -2.4511 1.5369 C.3 1 noname -0.0003 17 C13 -0.2723 1.7376 -0.3580 C.2 1 noname 0.0105 18 C14 -0.4414 -1.0281 -0.1319 C.2 1 noname -0.0086 19 N2 -1.2204 1.0387 -1.0249 N.2 1 noname -0.2660 20 C15 -1.3344 -0.3091 -0.9418 C.2 1 noname 0.0304 21 N3 -2.2994 -0.9691 -1.6138 N.3 1 noname -0.1085 22 C16 -3.2634 -0.3131 -2.4227 C.3 1 noname 0.0026 23 C17 -4.2884 -1.3230 -2.9636 C.3 1 noname -0.0273 24 C18 -4.9374 -2.1459 -1.8356 C.3 1 noname -0.0006 25 N4 -5.3935 -1.2729 -0.7295 N.3 1 noname -0.3037 26 C19 -6.6875 -0.6368 -1.0565 C.3 1 noname -0.0046 27 C20 -5.4615 -2.0208 0.5444 C.3 1 noname -0.0046 28 C21 -6.8675 0.6601 -0.2555 C.3 1 noname -0.0524 29 C22 -4.0656 -2.1308 1.1734 C.3 1 noname -0.0524 30 H1 6.7056 2.9795 2.3867 H 1 noname 0.0638 31 H2 6.2425 3.7996 4.5997 H 1 noname 0.0623 32 H3 1.6976 2.7836 1.0848 H 1 noname 0.0638 33 H4 4.1085 3.3935 5.6317 H 1 noname 0.0638 34 H5 1.5365 -2.9171 0.5590 H 1 noname 0.0403 35 H6 0.4315 -2.7351 1.9409 H 1 noname 0.0403 36 H7 2.1694 -2.8561 2.2019 H 1 noname 0.0403 37 H8 -0.2343 2.7536 -0.4600 H 1 noname 0.0846 38 H9 -0.5334 -2.0411 -0.0689 H 1 noname 0.0673 39 H10 -2.3534 -1.9330 -1.5197 H 1 noname 0.1296 40 H11 -3.7875 0.4409 -1.8326 H 1 noname 0.0433 41 H12 -2.7675 0.1769 -3.2626 H 1 noname 0.0433 42 H13 -5.0595 -0.7800 -3.5096 H 1 noname 0.0293 43 H14 -3.7905 -2.0039 -3.6545 H 1 noname 0.0293 44 H15 -5.7755 -2.7178 -2.2375 H 1 noname 0.0431 45 H16 -4.1915 -2.8528 -1.4745 H 1 noname 0.0431 46 H17 -6.7195 -0.3698 -2.1134 H 1 noname 0.0427 47 H18 -7.5135 -1.3188 -0.8465 H 1 noname 0.0427 48 H19 -6.0985 -1.4998 1.2584 H 1 noname 0.0427 49 H20 -5.8736 -3.0188 0.3814 H 1 noname 0.0427 50 H21 -7.7805 1.1601 -0.5784 H 1 noname 0.0243 51 H22 -6.9395 0.4441 0.8095 H 1 noname 0.0243 52 H23 -6.0166 1.3181 -0.4344 H 1 noname 0.0243 53 H24 -4.1466 -2.6057 2.1514 H 1 noname 0.0243 54 H25 -3.4076 -2.7277 0.5425 H 1 noname 0.0243 55 H26 -3.6416 -1.1338 1.2934 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 30 1 8 5 8 1 9 5 9 2 10 6 10 1 11 6 11 2 12 7 11 1 13 7 31 1 14 8 12 2 15 8 13 1 16 9 14 1 17 9 32 1 18 11 33 1 19 13 15 1 20 13 16 1 21 14 17 1 22 14 15 2 23 15 18 1 24 16 34 1 25 16 35 1 26 16 36 1 27 17 19 2 28 17 37 1 29 18 20 2 30 18 38 1 31 19 20 1 32 20 21 1 33 21 22 1 34 21 39 1 35 22 23 1 36 22 40 1 37 22 41 1 38 23 24 1 39 23 42 1 40 23 43 1 41 24 25 1 42 24 44 1 43 24 45 1 44 25 26 1 45 25 27 1 46 26 28 1 47 26 46 1 48 26 47 1 49 27 29 1 50 27 48 1 51 27 49 1 52 28 50 1 53 28 51 1 54 28 52 1 55 29 53 1 56 29 54 1 57 29 55 1 @SUBSTRUCTURE 1 noname 1