@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50444373 56 59 1 SMALL USER_CHARGES @ATOM 1 Cl1 6.9268 -10.1825 1.5753 Cl 1 noname -0.0717 2 C1 8.3568 -11.0275 1.2313 C.2 1 noname 0.0246 3 C2 8.3398 -12.3425 0.7133 C.2 1 noname 0.0239 4 C3 9.5848 -10.3834 1.4694 C.2 1 noname -0.0073 5 N1 7.1467 -12.9675 0.5014 N.3 1 noname -0.1269 6 C4 9.5668 -12.9985 0.4724 C.2 1 noname 0.0154 7 C5 10.7957 -11.0414 1.2024 C.2 1 noname -0.0097 8 C6 6.8076 -13.7545 -0.5605 C.2 1 noname 0.1234 9 C7 10.8057 -12.3584 0.6974 C.2 1 noname -0.0026 10 O1 7.6516 -13.9634 -1.4645 O.2 1 noname -0.2701 11 C8 5.5125 -14.3274 -0.6795 C.2 1 noname 0.1147 12 C9 12.0267 -13.0184 0.4234 C.2 1 noname 0.0141 13 C10 4.4824 -14.1343 0.2915 C.2 1 noname 0.1282 14 C11 5.1934 -15.1284 -1.7935 C.2 1 noname 0.0444 15 O2 13.0927 -12.6143 0.9425 O.2 1 noname -0.2957 16 N2 12.0617 -14.0844 -0.4134 N.3 1 noname -0.0719 17 O3 4.6484 -13.4453 1.3216 O.2 1 noname -0.2690 18 N3 3.2544 -14.7023 0.1295 N.3 1 noname -0.1036 19 C12 3.9123 -15.7054 -1.9394 C.2 1 noname 0.0279 20 C13 13.2367 -14.8203 -0.7474 C.3 1 noname 0.0518 21 C14 2.9413 -15.4723 -0.9443 C.2 1 noname 0.0704 22 C15 3.5363 -16.5073 -3.0274 C.2 1 noname 0.0389 23 C16 13.0696 -16.2273 -0.3133 C.2 1 noname -0.0467 24 C17 13.4806 -14.7283 -2.2674 C.3 1 noname 0.0125 25 N4 1.7052 -16.0103 -1.0583 N.2 1 noname -0.1689 26 N5 2.2822 -17.0173 -3.0863 N.2 1 noname -0.1957 27 C18 13.9796 -16.8033 0.5977 C.2 1 noname -0.0519 28 C19 11.9985 -17.0123 -0.7943 C.2 1 noname -0.0519 29 N6 13.7686 -13.3432 -2.6454 N.3 1 noname -0.3285 30 C20 1.3612 -16.7802 -2.1183 C.2 1 noname 0.1242 31 C21 13.8255 -18.1353 1.0187 C.2 1 noname -0.0591 32 C22 11.8415 -18.3443 -0.3732 C.2 1 noname -0.0591 33 O4 0.1031 -17.2912 -2.1782 O.3 1 noname -0.2091 34 C23 12.7555 -18.9053 0.5338 C.2 1 noname -0.0613 35 C24 -0.2849 -18.0882 -3.2992 C.3 1 noname 0.0456 36 H1 9.6087 -9.4304 1.8384 H 1 noname 0.0639 37 H2 6.4496 -12.7854 1.1494 H 1 noname 0.1375 38 H3 9.5507 -13.9605 0.1324 H 1 noname 0.0648 39 H4 11.6737 -10.5503 1.3784 H 1 noname 0.0631 40 H5 5.8954 -15.2983 -2.5164 H 1 noname 0.0640 41 H6 11.2256 -14.3723 -0.8114 H 1 noname 0.1320 42 H7 2.5783 -14.5493 0.8076 H 1 noname 0.1390 43 H8 14.1137 -14.3903 -0.2563 H 1 noname 0.0533 44 H9 4.1982 -16.7103 -3.7774 H 1 noname 0.0848 45 H10 14.3336 -15.3493 -2.5443 H 1 noname 0.0445 46 H11 12.5996 -15.0673 -2.8144 H 1 noname 0.0445 47 H12 14.7596 -16.2522 0.9577 H 1 noname 0.0626 48 H13 11.3275 -16.6122 -1.4513 H 1 noname 0.0626 49 H14 13.8175 -13.3172 -3.6653 H 1 noname 0.1184 50 H15 12.9555 -12.7882 -2.3703 H 1 noname 0.1184 51 H16 14.4895 -18.5423 1.6778 H 1 noname 0.0622 52 H17 11.0644 -18.9022 -0.7252 H 1 noname 0.0622 53 H18 12.6424 -19.8722 0.8408 H 1 noname 0.0622 54 H19 0.3530 -18.9712 -3.3722 H 1 noname 0.0536 55 H20 -0.2089 -17.5061 -4.2192 H 1 noname 0.0536 56 H21 -1.3180 -18.4072 -3.1662 H 1 noname 0.0536 @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 36 1 8 5 8 1 9 5 37 1 10 6 9 2 11 6 38 1 12 7 9 1 13 7 39 1 14 8 10 2 15 8 11 1 16 9 12 1 17 11 13 1 18 11 14 2 19 12 15 2 20 12 16 1 21 13 17 2 22 13 18 1 23 14 19 1 24 14 40 1 25 16 20 1 26 16 41 1 27 18 21 1 28 18 42 1 29 19 22 1 30 19 21 2 31 20 23 1 32 20 24 1 33 20 43 1 34 21 25 1 35 22 26 2 36 22 44 1 37 23 27 2 38 23 28 1 39 24 29 1 40 24 45 1 41 24 46 1 42 25 30 2 43 26 30 1 44 27 31 1 45 27 47 1 46 28 32 2 47 28 48 1 48 29 49 1 49 29 50 1 50 30 33 1 51 31 34 2 52 31 51 1 53 32 34 1 54 32 52 1 55 33 35 1 56 34 53 1 57 35 54 1 58 35 55 1 59 35 56 1 @SUBSTRUCTURE 1 noname 1