@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50443459 56 59 1 SMALL USER_CHARGES @ATOM 1 Cl1 7.8326 -28.8669 2.6654 Cl 1 noname -0.0764 2 C1 8.2495 -28.8568 1.0215 C.2 1 noname 0.0048 3 C2 7.2725 -28.7398 0.0056 C.2 1 noname 0.0167 4 C3 9.6094 -28.9338 0.6645 C.2 1 noname -0.0144 5 N1 5.9504 -28.5867 0.2666 N.3 1 noname 0.0399 6 C4 7.6674 -28.7097 -1.3443 C.2 1 noname -0.0025 7 C5 9.9974 -28.8797 -0.6853 C.2 1 noname -0.0271 8 C6 5.3874 -27.3667 0.4187 C.2 1 noname 0.0983 9 C7 9.0283 -28.7507 -1.6992 C.2 1 noname -0.0090 10 N2 6.1423 -26.2466 0.4687 N.2 1 noname -0.2008 11 N3 4.0453 -27.2356 0.5047 N.2 1 noname -0.2166 12 C8 9.4023 -28.6256 -3.0472 C.2 1 noname 0.0157 13 C9 5.6543 -24.9916 0.5947 C.2 1 noname 0.0754 14 C10 3.4643 -26.0176 0.6227 C.2 1 noname 0.0554 15 O1 9.1082 -29.5795 -3.8021 O.2 1 noname -0.2948 16 N4 10.0162 -27.5126 -3.5681 N.3 1 noname -0.0661 17 C11 4.2452 -24.8445 0.6618 C.2 1 noname 0.0397 18 C12 6.6092 -23.9375 0.6398 C.2 1 noname 0.0184 19 C13 10.3712 -26.3585 -2.7961 C.3 1 noname 0.0189 20 C14 10.3301 -27.4116 -4.9621 C.3 1 noname 0.0189 21 C15 3.6332 -23.7045 0.7638 C.1 1 noname 0.0775 22 S1 6.1541 -22.2655 0.6768 S.3 1 noname -0.2065 23 C16 8.0061 -24.0845 0.6568 C.2 1 noname 0.0523 24 C17 9.6822 -25.1185 -3.3821 C.3 1 noname 0.0113 25 C18 9.6631 -26.1595 -5.5570 C.3 1 noname 0.0113 26 N5 3.0882 -22.6955 0.8549 N.1 1 noname -0.1798 27 C19 7.8370 -21.8665 0.6898 C.2 1 noname 0.1009 28 N6 8.6621 -22.9174 0.6819 N.2 1 noname -0.2247 29 C20 8.7571 -25.3484 0.6669 C.3 1 noname 0.0446 30 N7 10.0751 -24.9625 -4.7960 N.3 1 noname -0.3037 31 N8 8.2990 -20.6054 0.7119 N.3 1 noname -0.0820 32 C21 9.4560 -23.7554 -5.3669 C.3 1 noname -0.0132 33 C22 7.4299 -19.4864 0.7139 C.3 1 noname -0.0094 34 H1 10.3283 -29.0157 1.3866 H 1 noname 0.0639 35 H2 5.3764 -29.3646 0.2567 H 1 noname 0.1373 36 H3 6.9523 -28.6237 -2.0712 H 1 noname 0.0648 37 H4 10.9893 -28.9137 -0.9213 H 1 noname 0.0631 38 H5 2.4433 -25.9735 0.6798 H 1 noname 0.0855 39 H6 11.4531 -26.2175 -2.8461 H 1 noname 0.0449 40 H7 10.0881 -26.4305 -1.7481 H 1 noname 0.0449 41 H8 11.4121 -27.3175 -5.0760 H 1 noname 0.0449 42 H9 10.0011 -28.2825 -5.5320 H 1 noname 0.0449 43 H10 8.6001 -25.2355 -3.2970 H 1 noname 0.0443 44 H11 9.9911 -24.2405 -2.8110 H 1 noname 0.0443 45 H12 8.5781 -26.2785 -5.5209 H 1 noname 0.0443 46 H13 9.9740 -26.0554 -6.5969 H 1 noname 0.0443 47 H14 8.5270 -25.9193 -0.2299 H 1 noname 0.0296 48 H15 8.4870 -25.9303 1.5479 H 1 noname 0.0296 49 H16 9.8280 -25.1514 0.6929 H 1 noname 0.0296 50 H17 9.2569 -20.4594 0.7249 H 1 noname 0.1301 51 H18 9.7609 -23.6484 -6.4079 H 1 noname 0.0394 52 H19 8.3700 -23.8204 -5.3149 H 1 noname 0.0394 53 H20 9.7909 -22.8784 -4.8129 H 1 noname 0.0394 54 H21 8.0249 -18.5744 0.7260 H 1 noname 0.0396 55 H22 6.8069 -19.4934 -0.1819 H 1 noname 0.0396 56 H23 6.7919 -19.5074 1.6000 H 1 noname 0.0396 @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 34 1 8 5 8 1 9 5 35 1 10 6 9 2 11 6 36 1 12 7 9 1 13 7 37 1 14 8 10 2 15 8 11 1 16 9 12 1 17 10 13 1 18 11 14 2 19 12 15 2 20 12 16 1 21 13 17 2 22 13 18 1 23 14 17 1 24 14 38 1 25 16 19 1 26 16 20 1 27 17 21 1 28 18 22 1 29 18 23 2 30 19 24 1 31 19 39 1 32 19 40 1 33 20 25 1 34 20 41 1 35 20 42 1 36 21 26 3 37 22 27 1 38 23 28 1 39 23 29 1 40 24 30 1 41 24 43 1 42 24 44 1 43 25 30 1 44 25 45 1 45 25 46 1 46 27 31 1 47 27 28 2 48 29 47 1 49 29 48 1 50 29 49 1 51 30 32 1 52 31 33 1 53 31 50 1 54 32 51 1 55 32 52 1 56 32 53 1 57 33 54 1 58 33 55 1 59 33 56 1 @SUBSTRUCTURE 1 noname 1