@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50446428 69 73 1 SMALL USER_CHARGES @ATOM 1 Cl1 18.9605 -15.9648 2.8735 Cl 1 noname -0.0784 2 C1 19.9654 -14.8338 2.1085 C.2 1 noname 0.0019 3 C2 19.5174 -13.6148 1.5286 C.2 1 noname 0.0184 4 C3 21.3493 -15.0907 2.2196 C.2 1 noname 0.0146 5 N1 18.2443 -13.1707 1.2877 N.3 1 noname 0.0119 6 C4 20.4913 -12.6627 1.1717 C.2 1 noname -0.0329 7 C5 22.3293 -14.1717 1.7847 C.2 1 noname -0.0251 8 C6 17.0683 -13.8256 1.1017 C.2 1 noname 0.0360 9 C7 21.8612 -12.9327 1.2938 C.2 1 noname -0.0141 10 C8 23.7372 -14.4027 1.9017 C.2 1 noname 0.0115 11 N2 16.9613 -15.1696 0.9058 N.2 1 noname -0.2591 12 C9 15.9023 -13.0356 1.0258 C.2 1 noname 0.0074 13 O1 24.4701 -13.3876 1.8218 O.2 1 noname -0.2952 14 N3 24.3981 -15.6036 2.0998 N.3 1 noname -0.0664 15 C10 15.7883 -15.8145 0.6759 C.2 1 noname 0.0119 16 C11 14.6603 -13.6616 0.7898 C.2 1 noname 0.0351 17 C12 25.7800 -15.6185 2.5008 C.3 1 noname 0.0224 18 C13 23.8521 -16.8965 1.8008 C.3 1 noname 0.0224 19 C14 14.6223 -15.0415 0.6259 C.2 1 noname -0.0219 20 N4 13.3933 -13.1695 0.7069 N.3 1 noname -0.1545 21 C15 25.9290 -16.2734 3.8808 C.3 1 noname 0.0704 22 C16 23.6900 -17.7324 3.0778 C.3 1 noname 0.0704 23 C17 13.3063 -15.3994 0.4220 C.2 1 noname -0.0003 24 C18 12.5583 -14.2214 0.4429 C.2 1 noname -0.0025 25 C19 13.0302 -11.8585 0.9179 C.2 1 noname 0.1303 26 S1 25.3090 -17.9603 3.8219 S 1 noname 0.0458 27 C20 11.1753 -14.2284 0.1450 C.2 1 noname 0.0194 28 O2 13.8931 -10.9605 1.0420 O.2 1 noname -0.2247 29 O3 11.7192 -11.5175 1.0740 O.3 1 noname -0.1780 30 O4 25.0679 -18.4212 5.3239 O.2 1 noname -0.1915 31 O5 26.1979 -18.7332 2.7540 O.2 1 noname -0.1915 32 C21 10.2393 -15.1983 0.4851 C.2 1 noname 0.0334 33 C22 10.4502 -13.3173 -0.6108 C.2 1 noname -0.0565 34 C23 11.2342 -10.1775 1.2380 C.3 1 noname 0.0713 35 N5 9.0403 -14.8493 -0.0108 N.2 1 noname -0.2926 36 N6 9.1742 -13.7323 -0.6548 N.3 1 noname -0.0169 37 C24 11.5631 -9.3035 0.0131 C.3 1 noname -0.0356 38 C25 9.7052 -10.2995 1.3511 C.3 1 noname -0.0356 39 C26 11.7621 -9.5245 2.5300 C.3 1 noname -0.0356 40 C27 8.1062 -13.0663 -1.3057 C.3 1 noname -0.0366 41 H1 21.6473 -15.9466 2.6836 H 1 noname 0.0646 42 H2 18.1763 -12.2107 1.1677 H 1 noname 0.1357 43 H3 20.2042 -11.7607 0.7877 H 1 noname 0.0640 44 H4 22.5231 -12.2116 0.9998 H 1 noname 0.0631 45 H5 15.9663 -12.0266 1.1479 H 1 noname 0.0676 46 H6 15.7632 -16.8264 0.5439 H 1 noname 0.0847 47 H7 26.2160 -14.6205 2.5689 H 1 noname 0.0448 48 H8 26.3650 -16.1844 1.7729 H 1 noname 0.0448 49 H9 22.9091 -16.8484 1.2619 H 1 noname 0.0448 50 H10 24.5470 -17.4214 1.1429 H 1 noname 0.0448 51 H11 26.9799 -16.2874 4.1709 H 1 noname 0.0476 52 H12 25.3589 -15.7054 4.6159 H 1 noname 0.0476 53 H13 23.2640 -18.7053 2.8328 H 1 noname 0.0476 54 H14 23.0420 -17.2194 3.7878 H 1 noname 0.0476 55 H15 12.9582 -16.3434 0.2441 H 1 noname 0.0650 56 H16 10.4252 -16.0393 1.0331 H 1 noname 0.0863 57 H17 10.8192 -12.4773 -1.0577 H 1 noname 0.0816 58 H18 11.0801 -8.3315 0.1122 H 1 noname 0.0259 59 H19 12.6390 -9.1544 -0.0677 H 1 noname 0.0259 60 H20 11.2011 -9.7924 -0.8917 H 1 noname 0.0259 61 H21 9.2571 -9.3134 1.4771 H 1 noname 0.0259 62 H22 9.3031 -10.7604 0.4481 H 1 noname 0.0259 63 H23 9.4492 -10.9214 2.2091 H 1 noname 0.0259 64 H24 11.2540 -8.5754 2.6991 H 1 noname 0.0259 65 H25 11.5760 -10.1854 3.3770 H 1 noname 0.0259 66 H26 12.8330 -9.3364 2.4521 H 1 noname 0.0259 67 H27 7.3372 -12.8202 -0.5727 H 1 noname 0.0453 68 H28 7.6792 -13.7232 -2.0646 H 1 noname 0.0453 69 H29 8.4471 -12.1463 -1.7837 H 1 noname 0.0453 @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 41 1 8 5 8 1 9 5 42 1 10 6 9 2 11 6 43 1 12 7 10 1 13 7 9 1 14 8 11 2 15 8 12 1 16 9 44 1 17 10 13 2 18 10 14 1 19 11 15 1 20 12 16 2 21 12 45 1 22 14 17 1 23 14 18 1 24 15 19 2 25 15 46 1 26 16 20 1 27 16 19 1 28 17 21 1 29 17 47 1 30 17 48 1 31 18 22 1 32 18 49 1 33 18 50 1 34 19 23 1 35 20 24 1 36 20 25 1 37 21 26 1 38 21 51 1 39 21 52 1 40 22 26 1 41 22 53 1 42 22 54 1 43 23 24 2 44 23 55 1 45 24 27 1 46 25 28 2 47 25 29 1 48 26 30 2 49 26 31 2 50 27 32 1 51 27 33 2 52 29 34 1 53 32 35 2 54 32 56 1 55 33 36 1 56 33 57 1 57 34 37 1 58 34 38 1 59 34 39 1 60 35 36 1 61 36 40 1 62 37 58 1 63 37 59 1 64 37 60 1 65 38 61 1 66 38 62 1 67 38 63 1 68 39 64 1 69 39 65 1 70 39 66 1 71 40 67 1 72 40 68 1 73 40 69 1 @SUBSTRUCTURE 1 noname 1