@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50441157 50 53 1 SMALL USER_CHARGES @ATOM 1 S1 74.6554 -10.1405 -0.1804 S.3 1 noname -0.2183 2 C1 74.3683 -11.7885 0.2836 C.2 1 noname 0.0930 3 C2 76.3224 -10.5745 -0.3234 C.2 1 noname 0.0048 4 N1 75.4583 -12.5695 0.3166 N.2 1 noname -0.2209 5 N2 73.1633 -12.3075 0.6016 N.3 1 noname 0.0580 6 C3 76.5713 -11.9055 -0.0203 C.2 1 noname 0.0292 7 C4 71.9872 -11.6385 0.6217 C.2 1 noname 0.0545 8 C5 77.8923 -12.5384 -0.0563 C.3 1 noname 0.0385 9 N3 71.8841 -10.3174 0.3207 N.2 1 noname -0.2393 10 C6 70.8211 -12.3444 0.9777 C.2 1 noname 0.0385 11 C7 70.7140 -9.6323 0.3517 C.2 1 noname 0.0026 12 O1 70.8621 -13.6654 1.2978 O.3 1 noname -0.2594 13 C8 69.5950 -11.6593 1.0258 C.2 1 noname 0.0079 14 C9 69.5280 -10.2912 0.7118 C.2 1 noname -0.0098 15 C10 70.9271 -14.6223 0.2358 C.3 1 noname 0.0786 16 S2 68.0469 -9.3851 0.7568 S.3 1 noname -0.1092 17 C11 71.0510 -15.9733 0.8069 C.2 1 noname -0.0434 18 C12 66.7108 -10.4911 1.2549 C.3 1 noname 0.0232 19 C13 72.1750 -16.2993 1.5930 C.2 1 noname -0.0497 20 C14 70.0619 -16.9522 0.5789 C.2 1 noname -0.0497 21 C15 65.4518 -9.7361 1.3430 C.2 1 noname -0.0504 22 C16 72.3089 -17.5852 2.1441 C.2 1 noname -0.0585 23 C17 70.1959 -18.2392 1.1300 C.2 1 noname -0.0585 24 C18 64.3507 -10.0580 0.5230 C.2 1 noname -0.0543 25 C19 65.3387 -8.6730 2.2620 C.2 1 noname -0.0543 26 C20 71.3188 -18.5552 1.9131 C.2 1 noname -0.0611 27 C21 63.1546 -9.3269 0.6201 C.2 1 noname -0.0598 28 C22 64.1427 -7.9410 2.3601 C.2 1 noname -0.0598 29 C23 63.0496 -8.2679 1.5381 C.2 1 noname -0.0614 30 H1 77.0493 -9.9145 -0.6013 H 1 noname 0.0759 31 H2 73.1402 -13.2475 0.8407 H 1 noname 0.1382 32 H3 77.8782 -13.3614 -0.7712 H 1 noname 0.0296 33 H4 78.1302 -12.9284 0.9337 H 1 noname 0.0296 34 H5 78.6582 -11.8204 -0.3513 H 1 noname 0.0296 35 H6 70.6990 -8.6402 0.1178 H 1 noname 0.0851 36 H7 68.7520 -12.1672 1.2909 H 1 noname 0.0663 37 H8 70.0230 -14.5433 -0.3750 H 1 noname 0.0623 38 H9 71.7930 -14.4283 -0.4010 H 1 noname 0.0623 39 H10 66.9408 -10.9230 2.2300 H 1 noname 0.0434 40 H11 66.6318 -11.2981 0.5230 H 1 noname 0.0434 41 H12 72.8959 -15.5982 1.7661 H 1 noname 0.0626 42 H13 69.2419 -16.7312 0.0130 H 1 noname 0.0626 43 H14 73.1249 -17.8132 2.7131 H 1 noname 0.0622 44 H15 69.4768 -18.9432 0.9621 H 1 noname 0.0622 45 H16 64.4187 -10.8250 -0.1468 H 1 noname 0.0625 46 H17 66.1277 -8.4309 2.8621 H 1 noname 0.0625 47 H18 71.4158 -19.4882 2.3132 H 1 noname 0.0622 48 H19 62.3616 -9.5639 0.0231 H 1 noname 0.0622 49 H20 64.0676 -7.1719 3.0261 H 1 noname 0.0622 50 H21 62.1815 -7.7368 1.6082 H 1 noname 0.0622 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 3 30 1 7 4 6 1 8 5 7 1 9 5 31 1 10 6 8 1 11 7 9 2 12 7 10 1 13 8 32 1 14 8 33 1 15 8 34 1 16 9 11 1 17 10 12 1 18 10 13 2 19 11 14 2 20 11 35 1 21 12 15 1 22 13 14 1 23 13 36 1 24 14 16 1 25 15 17 1 26 15 37 1 27 15 38 1 28 16 18 1 29 17 19 2 30 17 20 1 31 18 21 1 32 18 39 1 33 18 40 1 34 19 22 1 35 19 41 1 36 20 23 2 37 20 42 1 38 21 24 2 39 21 25 1 40 22 26 2 41 22 43 1 42 23 26 1 43 23 44 1 44 24 27 1 45 24 45 1 46 25 28 2 47 25 46 1 48 26 47 1 49 27 29 2 50 27 48 1 51 28 29 1 52 28 49 1 53 29 50 1 @SUBSTRUCTURE 1 noname 1