@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50442281 50 52 1 SMALL USER_CHARGES @ATOM 1 Cl1 9.7376 -27.7582 4.6804 Cl 1 noname -0.0607 2 C1 8.3326 -26.8561 5.0135 C.2 1 noname 0.0542 3 C2 7.2976 -27.5101 5.7235 C.2 1 noname 0.0560 4 C3 8.1786 -25.4962 4.6075 C.2 1 noname 0.0302 5 F1 7.3825 -28.7570 6.1115 F 1 noname -0.1575 6 C4 6.1186 -26.8250 6.0455 C.2 1 noname 0.0108 7 C5 6.9796 -24.8161 4.9705 C.2 1 noname 0.0006 8 C6 9.2445 -24.7862 3.8296 C.3 1 noname 0.0348 9 C7 5.9636 -25.4851 5.6775 C.2 1 noname -0.0095 10 Cl2 6.6706 -23.1802 4.6306 Cl 1 noname -0.0816 11 S1 9.8394 -25.7251 2.4027 S.3 1 noname -0.1006 12 C8 10.4394 -24.3982 4.7177 C.3 1 noname -0.0487 13 C9 8.5184 -26.0910 1.3348 C.2 1 noname -0.0033 14 C10 8.6164 -27.1900 0.4679 C.2 1 noname 0.0470 15 C11 7.3394 -25.3270 1.3099 C.2 1 noname -0.0065 16 N1 7.5824 -27.4979 -0.3489 N.2 1 noname -0.2588 17 N2 9.7183 -27.9509 0.4410 N.3 1 noname -0.1125 18 C12 6.2604 -25.6569 0.4580 C.2 1 noname -0.0344 19 C13 6.4304 -26.7829 -0.3768 C.2 1 noname 0.0102 20 C14 5.0625 -24.8939 0.4451 C.2 1 noname 0.0134 21 C15 3.8785 -25.1579 -0.2378 C.2 1 noname 0.0300 22 C16 4.7874 -23.7049 1.1141 C.2 1 noname -0.0650 23 N3 2.9835 -24.1929 0.0231 N.2 1 noname -0.2917 24 N4 3.5304 -23.3299 0.8201 N.3 1 noname -0.0190 25 C17 2.8674 -22.1719 1.3162 C.3 1 noname 0.1077 26 C18 2.5764 -21.1819 0.2623 C.2 1 noname 0.0499 27 O1 2.9923 -21.3869 -0.9015 O.2 1 noname -0.2891 28 N5 1.8854 -20.0339 0.5293 N.3 1 noname -0.0683 29 C19 1.6503 -19.0949 -0.5215 C.3 1 noname -0.0060 30 C20 1.3934 -19.7589 1.8413 C.3 1 noname -0.0060 31 H1 5.3716 -27.2970 6.5575 H 1 noname 0.0654 32 H2 8.8765 -23.8522 3.4117 H 1 noname 0.0468 33 H3 5.1006 -25.0031 5.9365 H 1 noname 0.0639 34 H4 11.1613 -23.8421 4.1197 H 1 noname 0.0245 35 H5 10.9323 -25.2790 5.1257 H 1 noname 0.0245 36 H6 10.1003 -23.7651 5.5387 H 1 noname 0.0245 37 H7 7.2724 -24.5190 1.9269 H 1 noname 0.0642 38 H8 9.7662 -28.7078 -0.1618 H 1 noname 0.1258 39 H9 10.4642 -27.7458 1.0250 H 1 noname 0.1258 40 H10 5.6924 -27.0768 -1.0167 H 1 noname 0.0846 41 H11 3.7034 -25.9628 -0.8407 H 1 noname 0.0863 42 H12 5.4283 -23.1929 1.7201 H 1 noname 0.0816 43 H13 3.4774 -21.6869 2.0802 H 1 noname 0.0587 44 H14 1.9294 -22.4898 1.7732 H 1 noname 0.0587 45 H15 1.0853 -18.2319 -0.1674 H 1 noname 0.0399 46 H16 2.6032 -18.7429 -0.9204 H 1 noname 0.0399 47 H17 1.0843 -19.5719 -1.3234 H 1 noname 0.0399 48 H18 0.8753 -18.7999 1.8774 H 1 noname 0.0399 49 H19 0.6914 -20.5378 2.1464 H 1 noname 0.0399 50 H20 2.2223 -19.7248 2.5503 H 1 noname 0.0399 @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 8 1 8 6 9 2 9 6 31 1 10 7 10 1 11 7 9 1 12 8 11 1 13 8 12 1 14 8 32 1 15 9 33 1 16 11 13 1 17 12 34 1 18 12 35 1 19 12 36 1 20 13 14 2 21 13 15 1 22 14 16 1 23 14 17 1 24 15 18 2 25 15 37 1 26 16 19 2 27 17 38 1 28 17 39 1 29 18 20 1 30 18 19 1 31 19 40 1 32 20 21 1 33 20 22 2 34 21 23 2 35 21 41 1 36 22 24 1 37 22 42 1 38 23 24 1 39 24 25 1 40 25 26 1 41 25 43 1 42 25 44 1 43 26 27 2 44 26 28 1 45 28 29 1 46 28 30 1 47 29 45 1 48 29 46 1 49 29 47 1 50 30 48 1 51 30 49 1 52 30 50 1 @SUBSTRUCTURE 1 noname 1