@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50441141 47 50 1 SMALL USER_CHARGES @ATOM 1 S1 77.7392 -11.1196 0.2702 S.3 1 noname -0.2183 2 C1 77.5551 -12.8116 0.6092 C.2 1 noname 0.0930 3 C2 79.4032 -11.3135 0.6992 C.2 1 noname 0.0048 4 N1 78.6731 -13.4355 1.0073 N.2 1 noname -0.2209 5 N2 76.4021 -13.5055 0.5153 N.3 1 noname 0.0584 6 C3 79.7261 -12.6125 1.0673 C.2 1 noname 0.0292 7 C4 75.1940 -13.0085 0.1594 C.2 1 noname 0.0573 8 C5 81.0561 -13.0604 1.4884 C.3 1 noname 0.0385 9 N3 75.0079 -11.7054 -0.1815 N.2 1 noname -0.2380 10 C6 74.0899 -13.8834 0.1584 C.2 1 noname 0.0398 11 C7 73.8029 -11.1903 -0.5255 C.2 1 noname 0.0065 12 O1 74.3079 -15.1954 0.4815 O.3 1 noname -0.2593 13 C8 72.8229 -13.3634 -0.1724 C.2 1 noname 0.0117 14 C9 72.6668 -12.0133 -0.5334 C.2 1 noname -0.0071 15 C10 73.2698 -16.1813 0.4905 C.3 1 noname 0.0786 16 S2 71.1287 -11.3082 -0.9364 S.3 1 noname -0.0977 17 C11 73.8678 -17.5003 0.7576 C.2 1 noname -0.0434 18 C12 69.9176 -12.4752 -1.3753 C.2 1 noname -0.0255 19 C13 74.7738 -18.0583 -0.1663 C.2 1 noname -0.0497 20 C14 73.5507 -18.2193 1.9286 C.2 1 noname -0.0497 21 C15 68.5966 -12.2681 -0.9392 C.2 1 noname -0.0348 22 C16 70.2176 -13.5941 -2.1773 C.2 1 noname -0.0348 23 C17 75.3507 -19.3173 0.0717 C.2 1 noname -0.0585 24 C18 74.1287 -19.4783 2.1697 C.2 1 noname -0.0585 25 C19 67.5875 -13.1881 -1.2722 C.2 1 noname -0.0538 26 C20 69.2095 -14.5151 -2.5102 C.2 1 noname -0.0538 27 C21 75.0277 -20.0292 1.2397 C.2 1 noname -0.0611 28 C22 67.8945 -14.3150 -2.0542 C.2 1 noname -0.0570 29 H1 80.0761 -10.5485 0.6873 H 1 noname 0.0759 30 H2 76.4390 -14.4485 0.7403 H 1 noname 0.1382 31 H3 81.7670 -12.2344 1.4734 H 1 noname 0.0296 32 H4 80.9940 -13.4604 2.5004 H 1 noname 0.0296 33 H5 81.4030 -13.8444 0.8144 H 1 noname 0.0296 34 H6 73.7238 -10.2033 -0.7724 H 1 noname 0.0852 35 H7 72.0068 -13.9713 -0.1454 H 1 noname 0.0663 36 H8 72.5348 -15.9273 1.2586 H 1 noname 0.0623 37 H9 72.7688 -16.2123 -0.4794 H 1 noname 0.0623 38 H10 75.0137 -17.5472 -1.0162 H 1 noname 0.0626 39 H11 72.8997 -17.8272 2.6107 H 1 noname 0.0626 40 H12 68.3705 -11.4511 -0.3702 H 1 noname 0.0634 41 H13 71.1675 -13.7381 -2.5192 H 1 noname 0.0634 42 H14 76.0057 -19.7142 -0.6032 H 1 noname 0.0622 43 H15 73.8966 -19.9922 3.0197 H 1 noname 0.0622 44 H16 66.6315 -13.0380 -0.9471 H 1 noname 0.0623 45 H17 69.4315 -15.3291 -3.0842 H 1 noname 0.0623 46 H18 75.4446 -20.9442 1.4118 H 1 noname 0.0622 47 H19 67.1634 -14.9850 -2.2941 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 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 21 40 1 39 22 26 2 40 22 41 1 41 23 27 2 42 23 42 1 43 24 27 1 44 24 43 1 45 25 28 2 46 25 44 1 47 26 28 1 48 26 45 1 49 27 46 1 50 28 47 1 @SUBSTRUCTURE 1 noname 1