@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50441140 46 49 1 SMALL USER_CHARGES @ATOM 1 S1 79.8809 -11.0874 0.5389 S.3 1 noname -0.2183 2 C1 79.2488 -12.7043 0.5329 C.2 1 noname 0.0930 3 C2 81.4347 -11.8063 0.7849 C.2 1 noname 0.0049 4 N1 80.1577 -13.6742 0.7039 N.2 1 noname -0.2209 5 N2 77.9548 -13.0382 0.3559 N.3 1 noname 0.0588 6 C3 81.3967 -13.1912 0.8490 C.2 1 noname 0.0292 7 C4 76.9238 -12.1842 0.1590 C.2 1 noname 0.0606 8 C5 82.5616 -14.0561 1.0470 C.3 1 noname 0.0385 9 N3 77.0647 -10.8332 0.1541 N.2 1 noname -0.2371 10 C6 75.6478 -12.7361 -0.0599 C.2 1 noname 0.0407 11 C7 76.0298 -9.9791 -0.0548 C.2 1 noname 0.0102 12 O1 75.4778 -14.0850 -0.0738 O.3 1 noname -0.2592 13 C8 74.5578 -11.8781 -0.2748 C.2 1 noname 0.0153 14 C9 74.7397 -10.4830 -0.2887 C.2 1 noname -0.0057 15 C10 75.6967 -14.7690 -1.3107 C.3 1 noname 0.0786 16 S2 73.4347 -9.3660 -0.5476 S.3 1 noname -0.0679 17 C11 75.7977 -16.2139 -1.0507 C.2 1 noname -0.0434 18 C12 72.1867 -10.0250 -1.5616 C.2 1 noname 0.0311 19 C13 76.8546 -16.7078 -0.2597 C.2 1 noname -0.0497 20 C14 74.8577 -17.1158 -1.5896 C.2 1 noname -0.0497 21 N4 72.3926 -11.1289 -2.3235 N.2 1 noname -0.2326 22 C15 70.9387 -9.3800 -1.6135 C.2 1 noname -0.0042 23 C16 76.9705 -18.0847 -0.0086 C.2 1 noname -0.0585 24 C17 74.9726 -18.4927 -1.3386 C.2 1 noname -0.0585 25 C18 71.4386 -11.6618 -3.1304 C.2 1 noname 0.0026 26 C19 69.9316 -9.9059 -2.4364 C.2 1 noname -0.0352 27 C20 76.0275 -18.9776 -0.5456 C.2 1 noname -0.0611 28 C21 70.1746 -11.0598 -3.2014 C.2 1 noname -0.0271 29 H1 82.2947 -11.2633 0.8689 H 1 noname 0.0759 30 H2 77.7448 -13.9851 0.3600 H 1 noname 0.1382 31 H3 83.4735 -13.4651 1.1390 H 1 noname 0.0296 32 H4 82.4226 -14.6421 1.9550 H 1 noname 0.0296 33 H5 82.6566 -14.7291 0.1951 H 1 noname 0.0296 34 H6 76.1927 -8.9731 -0.0487 H 1 noname 0.0852 35 H7 73.6298 -12.2750 -0.4208 H 1 noname 0.0663 36 H8 74.8687 -14.5499 -1.9897 H 1 noname 0.0623 37 H9 76.6256 -14.4349 -1.7797 H 1 noname 0.0623 38 H10 77.5425 -16.0638 0.1323 H 1 noname 0.0626 39 H11 74.0896 -16.7698 -2.1645 H 1 noname 0.0626 40 H12 70.7686 -8.5409 -1.0575 H 1 noname 0.0651 41 H13 77.7395 -18.4366 0.5633 H 1 noname 0.0622 42 H14 74.2906 -19.1416 -1.7325 H 1 noname 0.0622 43 H15 71.6435 -12.4948 -3.6833 H 1 noname 0.0839 44 H16 69.0206 -9.4499 -2.4804 H 1 noname 0.0624 45 H17 76.1085 -19.9766 -0.3625 H 1 noname 0.0622 46 H18 69.4445 -11.4488 -3.7993 H 1 noname 0.0638 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 3 29 1 7 4 6 1 8 5 7 1 9 5 30 1 10 6 8 1 11 7 9 2 12 7 10 1 13 8 31 1 14 8 32 1 15 8 33 1 16 9 11 1 17 10 12 1 18 10 13 2 19 11 14 2 20 11 34 1 21 12 15 1 22 13 14 1 23 13 35 1 24 14 16 1 25 15 17 1 26 15 36 1 27 15 37 1 28 16 18 1 29 17 19 2 30 17 20 1 31 18 21 2 32 18 22 1 33 19 23 1 34 19 38 1 35 20 24 2 36 20 39 1 37 21 25 1 38 22 26 2 39 22 40 1 40 23 27 2 41 23 41 1 42 24 27 1 43 24 42 1 44 25 28 2 45 25 43 1 46 26 28 1 47 26 44 1 48 27 45 1 49 28 46 1 @SUBSTRUCTURE 1 noname 1