@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50447161 50 53 1 SMALL USER_CHARGES @ATOM 1 Cl1 8.5180 -0.9038 5.7034 Cl 1 noname -0.0845 2 C1 9.3339 -1.2017 4.2525 C.2 1 noname -0.0122 3 C2 10.5279 -0.5167 3.9595 C.2 1 noname -0.0242 4 C3 8.8229 -2.1337 3.3305 C.2 1 noname -0.0242 5 C4 11.2038 -0.7656 2.7536 C.2 1 noname -0.0405 6 C5 9.5028 -2.3776 2.1256 C.2 1 noname -0.0405 7 C6 10.7037 -1.7016 1.8216 C.2 1 noname -0.0414 8 C7 11.4006 -1.9695 0.5376 C.3 1 noname 0.0579 9 N1 11.6666 -0.6885 -0.1512 N.3 1 noname -0.3034 10 C8 12.6416 -2.7635 0.7407 C.2 1 noname -0.0381 11 C9 12.0045 -0.8265 -1.5792 C.3 1 noname 0.0077 12 C10 12.6616 -4.1344 0.4217 C.2 1 noname -0.0446 13 C11 13.8235 -2.1724 1.2317 C.2 1 noname -0.0446 14 C12 10.7385 -1.0704 -2.4231 C.3 1 noname -0.0377 15 C13 12.6845 0.4785 -2.0231 C.3 1 noname -0.0377 16 C14 13.8265 -4.8994 0.6008 C.2 1 noname -0.0377 17 C15 14.9885 -2.9364 1.4127 C.2 1 noname -0.0377 18 C16 11.0885 -1.1193 -3.9191 C.3 1 noname -0.0518 19 C17 13.0374 0.4255 -3.5171 C.3 1 noname -0.0518 20 C18 15.0135 -4.3164 1.1018 C.2 1 noname -0.0370 21 C19 11.7734 0.1836 -4.3550 C.3 1 noname -0.0532 22 C20 16.1924 -5.0903 1.2858 C.2 1 noname 0.0098 23 C21 16.3934 -6.4423 1.0139 C.2 1 noname 0.0275 24 C22 17.4263 -4.6783 1.7809 C.2 1 noname -0.0749 25 N2 17.6523 -6.7872 1.3279 N.2 1 noname -0.2991 26 N3 18.2513 -5.7342 1.7809 N.3 1 noname -0.0314 27 H1 10.9088 0.1653 4.6165 H 1 noname 0.0638 28 H2 7.9569 -2.6377 3.5276 H 1 noname 0.0638 29 H3 12.0617 -0.2526 2.5506 H 1 noname 0.0626 30 H4 9.1198 -3.0566 1.4666 H 1 noname 0.0626 31 H5 10.7236 -2.5465 -0.0952 H 1 noname 0.0567 32 H6 10.8106 -0.1335 -0.1032 H 1 noname 0.1234 33 H7 12.7055 -1.6494 -1.7271 H 1 noname 0.0465 34 H8 11.8205 -4.5844 0.0578 H 1 noname 0.0626 35 H9 13.8425 -1.1774 1.4528 H 1 noname 0.0626 36 H10 10.0224 -0.2674 -2.2471 H 1 noname 0.0282 37 H11 10.2825 -2.0193 -2.1441 H 1 noname 0.0282 38 H12 12.0154 1.3205 -1.8411 H 1 noname 0.0282 39 H13 13.5984 0.6215 -1.4461 H 1 noname 0.0282 40 H14 13.7935 -5.8903 0.3608 H 1 noname 0.0629 41 H15 15.8204 -2.4683 1.7718 H 1 noname 0.0629 42 H16 11.7564 -1.9603 -4.1070 H 1 noname 0.0267 43 H17 10.1744 -1.2563 -4.4980 H 1 noname 0.0267 44 H18 13.7504 -0.3813 -3.6930 H 1 noname 0.0267 45 H19 13.4914 1.3716 -3.8140 H 1 noname 0.0267 46 H20 11.0854 1.0197 -4.2230 H 1 noname 0.0266 47 H21 12.0474 0.1127 -5.4080 H 1 noname 0.0266 48 H22 15.6973 -7.0842 0.6319 H 1 noname 0.0863 49 H23 17.6723 -3.7392 2.0939 H 1 noname 0.0813 50 H24 19.1733 -5.7112 2.0810 H 1 noname 0.1747 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 27 1 6 4 6 2 7 4 28 1 8 5 7 2 9 5 29 1 10 6 7 1 11 6 30 1 12 7 8 1 13 8 9 1 14 8 10 1 15 8 31 1 16 9 11 1 17 9 32 1 18 10 12 2 19 10 13 1 20 11 14 1 21 11 15 1 22 11 33 1 23 12 16 1 24 12 34 1 25 13 17 2 26 13 35 1 27 14 18 1 28 14 36 1 29 14 37 1 30 15 19 1 31 15 38 1 32 15 39 1 33 16 20 2 34 16 40 1 35 17 20 1 36 17 41 1 37 18 21 1 38 18 42 1 39 18 43 1 40 19 21 1 41 19 44 1 42 19 45 1 43 20 22 1 44 21 46 1 45 21 47 1 46 22 23 1 47 22 24 2 48 23 25 2 49 23 48 1 50 24 26 1 51 24 49 1 52 25 26 1 53 26 50 1 @SUBSTRUCTURE 1 noname 1