@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50446279 48 51 1 SMALL USER_CHARGES @ATOM 1 Cl1 15.5119 -8.8813 2.0176 Cl 1 noname -0.0747 2 C1 14.4719 -7.5403 2.0677 C.2 1 noname 0.0134 3 C2 13.5089 -7.3092 1.0597 C.2 1 noname 0.0197 4 C3 14.5929 -6.6392 3.1397 C.2 1 noname -0.0120 5 N1 13.3799 -8.1872 0.0278 N.3 1 noname -0.1170 6 C4 12.6589 -6.1842 1.1688 C.2 1 noname 0.0078 7 C5 13.7538 -5.5152 3.2207 C.2 1 noname -0.0181 8 C6 13.2258 -7.8651 -1.2860 C.2 1 noname 0.1209 9 C7 12.7648 -5.2722 2.2408 C.2 1 noname -0.0006 10 O1 13.2168 -6.6751 -1.6740 O.2 1 noname -0.2543 11 N2 13.1058 -8.8071 -2.2520 N.3 1 noname -0.1260 12 C8 11.8438 -4.1022 2.2938 C.3 1 noname 0.4161 13 C9 13.0587 -10.1500 -2.0689 C.2 1 noname -0.0184 14 F1 12.0328 -3.2881 3.3868 F 1 noname -0.1661 15 F2 12.0087 -3.3171 1.1779 F 1 noname -0.1661 16 F3 10.5348 -4.5211 2.3339 F 1 noname -0.1661 17 C10 13.8237 -10.9739 -2.9158 C.2 1 noname -0.0296 18 C11 12.2097 -10.7479 -1.1149 C.2 1 noname -0.0296 19 C12 13.7376 -12.3739 -2.8178 C.2 1 noname -0.0378 20 C13 12.1276 -12.1458 -1.0129 C.2 1 noname -0.0378 21 C14 12.8796 -12.9778 -1.8718 C.2 1 noname -0.0389 22 C15 12.7066 -14.3877 -1.8248 C.2 1 noname -0.0235 23 C16 13.7455 -15.3196 -1.5348 C.2 1 noname -0.0010 24 C17 11.4046 -14.8726 -2.0877 C.2 1 noname -0.0332 25 C18 13.4524 -16.7166 -1.5167 C.2 1 noname -0.0451 26 C19 15.0654 -14.9096 -1.2327 C.2 1 noname -0.0450 27 C20 11.1295 -16.2456 -2.0917 C.2 1 noname -0.0509 28 C21 14.4784 -17.6315 -1.1917 C.2 1 noname 0.0272 29 C22 12.1474 -17.1635 -1.8117 C.2 1 noname -0.0304 30 C23 16.0484 -15.8635 -0.9367 C.2 1 noname -0.0069 31 N3 15.7233 -17.1765 -0.9216 N.2 1 noname -0.2697 32 N4 14.2813 -18.9605 -1.1166 N.3 1 noname -0.1165 33 H1 15.2968 -6.7922 3.8667 H 1 noname 0.0638 34 H2 13.4528 -9.1301 0.2438 H 1 noname 0.1385 35 H3 11.9488 -6.0202 0.4528 H 1 noname 0.0646 36 H4 13.8678 -4.8732 4.0037 H 1 noname 0.0629 37 H5 13.0677 -8.4860 -3.1669 H 1 noname 0.1385 38 H6 14.4376 -10.5549 -3.6168 H 1 noname 0.0639 39 H7 11.6297 -10.1669 -0.5079 H 1 noname 0.0639 40 H8 14.2865 -12.9518 -3.4578 H 1 noname 0.0629 41 H9 11.4996 -12.5548 -0.3189 H 1 noname 0.0629 42 H10 10.6425 -14.2236 -2.2927 H 1 noname 0.0629 43 H11 15.3254 -13.9236 -1.2177 H 1 noname 0.0645 44 H12 10.1855 -16.5745 -2.2997 H 1 noname 0.0623 45 H13 11.9254 -18.1594 -1.8187 H 1 noname 0.0630 46 H14 17.0013 -15.5705 -0.7206 H 1 noname 0.0840 47 H15 15.0203 -19.5424 -0.8776 H 1 noname 0.1258 48 H16 13.4033 -19.3344 -1.2846 H 1 noname 0.1258 @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 33 1 8 5 8 1 9 5 34 1 10 6 9 2 11 6 35 1 12 7 9 1 13 7 36 1 14 8 10 2 15 8 11 1 16 9 12 1 17 11 13 1 18 11 37 1 19 12 14 1 20 12 15 1 21 12 16 1 22 13 17 2 23 13 18 1 24 17 19 1 25 17 38 1 26 18 20 2 27 18 39 1 28 19 21 2 29 19 40 1 30 20 21 1 31 20 41 1 32 21 22 1 33 22 23 1 34 22 24 2 35 23 25 1 36 23 26 2 37 24 27 1 38 24 42 1 39 25 28 2 40 25 29 1 41 26 30 1 42 26 43 1 43 27 29 2 44 27 44 1 45 28 31 1 46 28 32 1 47 29 45 1 48 30 31 2 49 30 46 1 50 32 47 1 51 32 48 1 @SUBSTRUCTURE 1 noname 1