@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50443123 60 63 1 SMALL USER_CHARGES @ATOM 1 S1 12.4351 -18.9649 2.1551 S 1 noname -0.0594 2 O1 11.1982 -19.0599 1.1601 O.2 1 noname -0.1922 3 O2 12.3071 -19.1449 3.7290 O.2 1 noname -0.1922 4 N1 13.6770 -19.9918 1.6561 N.3 1 noname 0.0132 5 C1 13.0611 -17.2830 1.9991 C.3 1 noname 0.0756 6 C2 14.8169 -20.1868 2.4781 C.3 1 noname 0.0398 7 C3 13.6160 -20.6887 0.4203 C.3 1 noname 0.0398 8 C4 13.2680 -16.9259 0.5172 C.3 1 noname -0.0101 9 C5 16.0828 -19.8967 1.6592 C.3 1 noname 0.0609 10 C6 14.8959 -20.4137 -0.3865 C.3 1 noname 0.0609 11 C7 13.7179 -15.5340 0.3473 C.2 1 noname -0.0512 12 O3 16.0417 -20.6356 0.4384 O.3 1 noname -0.3785 13 C8 12.8359 -14.4720 0.6263 C.2 1 noname -0.0398 14 C9 15.0228 -15.2459 -0.0925 C.2 1 noname -0.0515 15 C10 13.2498 -13.1310 0.4924 C.2 1 noname -0.0168 16 C11 15.4477 -13.9149 -0.2285 C.2 1 noname -0.0314 17 C12 14.5737 -12.8540 0.0765 C.2 1 noname -0.0129 18 C13 12.3429 -12.1310 0.7874 C.2 1 noname -0.0421 19 N2 15.0456 -11.5890 -0.0294 N.3 1 noname -0.1265 20 C14 11.7698 -11.4360 -0.2094 C.2 1 noname -0.0648 21 C15 12.0058 -11.9089 2.1824 C.3 1 noname -0.0275 22 C16 15.4166 -10.8360 1.0355 C.2 1 noname 0.1185 23 C17 10.7518 -10.4310 -0.0053 C.3 1 noname -0.0344 24 C18 11.2228 -10.6119 2.4344 C.3 1 noname -0.0489 25 O4 15.3235 -11.2649 2.2095 O.2 1 noname -0.2593 26 C19 15.9135 -9.5450 0.8346 C.2 1 noname 0.0167 27 C20 10.1118 -10.4899 1.3895 C.3 1 noname -0.0495 28 N3 16.1014 -8.9480 -0.3572 N.2 1 noname -0.1876 29 N4 16.2664 -8.7050 1.8205 N.3 1 noname 0.0350 30 C21 16.5743 -7.7170 -0.1012 C.2 1 noname 0.0621 31 C22 16.6693 -7.5550 1.2736 C.2 1 noname 0.0075 32 C23 17.0533 -6.4990 1.9157 C.1 1 noname 0.0796 33 N5 17.3932 -5.5640 2.4917 N.1 1 noname -0.1742 34 H1 14.0069 -17.2049 2.5361 H 1 noname 0.0481 35 H2 12.3340 -16.6079 2.4522 H 1 noname 0.0481 36 H3 14.8388 -21.2226 2.8182 H 1 noname 0.0469 37 H4 14.7818 -19.5268 3.3451 H 1 noname 0.0469 38 H5 13.5479 -21.7586 0.6203 H 1 noname 0.0469 39 H6 12.7460 -20.3797 -0.1585 H 1 noname 0.0469 40 H7 12.3290 -17.0658 -0.0206 H 1 noname 0.0329 41 H8 14.0039 -17.6138 0.1043 H 1 noname 0.0329 42 H9 16.1397 -18.8287 1.4413 H 1 noname 0.0580 43 H10 16.9626 -20.1917 2.2332 H 1 noname 0.0580 44 H11 14.9338 -21.0806 -1.2474 H 1 noname 0.0580 45 H12 14.8978 -19.3837 -0.7394 H 1 noname 0.0580 46 H13 11.8839 -14.6799 0.9314 H 1 noname 0.0632 47 H14 15.6707 -16.0058 -0.3015 H 1 noname 0.0626 48 H15 16.4016 -13.7199 -0.5344 H 1 noname 0.0639 49 H16 15.1566 -11.2120 -0.9163 H 1 noname 0.1375 50 H17 12.0407 -11.6149 -1.1473 H 1 noname 0.0578 51 H18 11.4048 -12.7488 2.5355 H 1 noname 0.0316 52 H19 12.9177 -11.8629 2.7805 H 1 noname 0.0316 53 H20 9.9638 -10.5729 -0.7452 H 1 noname 0.0310 54 H21 11.1957 -9.4470 -0.1563 H 1 noname 0.0310 55 H22 11.8937 -9.7550 2.3555 H 1 noname 0.0270 56 H23 10.7888 -10.6349 3.4344 H 1 noname 0.0270 57 H24 9.5308 -9.5850 1.5686 H 1 noname 0.0270 58 H25 9.4528 -11.3568 1.4576 H 1 noname 0.0270 59 H26 16.2204 -8.8989 2.7695 H 1 noname 0.1552 60 H27 16.8133 -7.0170 -0.8051 H 1 noname 0.0868 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 4 7 1 7 5 8 1 8 5 34 1 9 5 35 1 10 6 9 1 11 6 36 1 12 6 37 1 13 7 10 1 14 7 38 1 15 7 39 1 16 8 11 1 17 8 40 1 18 8 41 1 19 9 12 1 20 9 42 1 21 9 43 1 22 10 12 1 23 10 44 1 24 10 45 1 25 11 13 2 26 11 14 1 27 13 15 1 28 13 46 1 29 14 16 2 30 14 47 1 31 15 17 2 32 15 18 1 33 16 17 1 34 16 48 1 35 17 19 1 36 18 20 2 37 18 21 1 38 19 22 1 39 19 49 1 40 20 23 1 41 20 50 1 42 21 24 1 43 21 51 1 44 21 52 1 45 22 25 2 46 22 26 1 47 23 27 1 48 23 53 1 49 23 54 1 50 24 27 1 51 24 55 1 52 24 56 1 53 26 28 2 54 26 29 1 55 27 57 1 56 27 58 1 57 28 30 1 58 29 31 1 59 29 59 1 60 30 31 2 61 30 60 1 62 31 32 1 63 32 33 3 @SUBSTRUCTURE 1 noname 1