@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50448100 56 60 1 SMALL USER_CHARGES @ATOM 1 S1 4.3455 -19.0746 1.2402 S 1 noname -0.0820 2 O1 5.7785 -19.4476 1.8203 O.2 1 noname -0.1923 3 O2 3.0064 -19.7596 1.7553 O.2 1 noname -0.1923 4 N1 4.4054 -19.4326 -0.4047 N.3 1 noname 0.0976 5 C1 4.1044 -17.3575 1.3493 C.2 1 noname 0.0614 6 C2 4.6504 -20.6686 -0.8917 C.2 1 noname 0.0413 7 C3 3.0264 -16.7445 0.6833 C.2 1 noname 0.1045 8 C4 4.9874 -16.5704 2.1133 C.2 1 noname 0.0438 9 C5 4.7844 -20.8466 -2.2787 C.2 1 noname 0.0689 10 C6 4.7684 -21.7966 -0.0576 C.2 1 noname -0.0025 11 F1 2.2033 -17.4565 -0.0326 F 1 noname -0.1491 12 C7 2.8333 -15.3543 0.7813 C.2 1 noname 0.0636 13 C8 4.7954 -15.1824 2.2114 C.2 1 noname 0.0109 14 O3 4.6693 -19.7695 -3.1056 O.3 1 noname -0.2398 15 N2 5.0293 -22.0886 -2.7676 N.2 1 noname -0.2225 16 C9 5.0243 -23.0876 -0.5776 C.2 1 noname -0.0180 17 C10 3.7173 -14.5722 1.5454 C.2 1 noname 0.0640 18 C11 4.7853 -19.9425 -4.5186 C.3 1 noname 0.0441 19 C12 5.1503 -23.1856 -1.9815 C.2 1 noname 0.0042 20 C13 5.1453 -24.2296 0.2734 C.2 1 noname 0.0028 21 F2 3.5372 -13.2851 1.6365 F 1 noname -0.1601 22 C14 4.7862 -25.5256 -0.1655 C.2 1 noname 0.0248 23 C15 5.6242 -24.1196 1.6015 C.2 1 noname -0.0115 24 N3 4.8951 -26.5986 0.6555 N.2 1 noname -0.2083 25 C16 5.7262 -25.2446 2.4405 C.2 1 noname -0.0147 26 C17 5.3471 -26.5016 1.9276 C.2 1 noname 0.0381 27 C18 6.1902 -25.1725 3.7666 C.2 1 noname -0.0126 28 N4 5.4311 -27.5996 2.7137 N.2 1 noname -0.2257 29 C19 6.2791 -26.3295 4.5757 C.2 1 noname -0.0112 30 C20 5.8720 -27.5575 3.9948 C.2 1 noname 0.0447 31 C21 6.7580 -26.2295 5.9118 C.2 1 noname -0.0382 32 N5 5.8640 -28.7205 4.6649 N.3 1 noname -0.1136 33 C22 6.2800 -25.2154 6.7759 C.2 1 noname -0.0430 34 C23 7.7320 -27.1264 6.4089 C.2 1 noname -0.0430 35 C24 6.7510 -25.1103 8.0960 C.2 1 noname -0.0561 36 C25 8.2040 -27.0224 7.7290 C.2 1 noname -0.0561 37 C26 7.7120 -26.0153 8.5741 C.2 1 noname -0.0566 38 H1 4.2574 -18.7125 -1.0367 H 1 noname 0.1507 39 H2 5.7694 -17.0094 2.6004 H 1 noname 0.0641 40 H3 4.6513 -21.6726 0.9474 H 1 noname 0.0648 41 H4 2.0502 -14.9123 0.2963 H 1 noname 0.0684 42 H5 5.4403 -14.6193 2.7675 H 1 noname 0.0653 43 H6 4.0112 -20.6215 -4.8805 H 1 noname 0.0535 44 H7 5.7682 -20.3455 -4.7706 H 1 noname 0.0535 45 H8 4.6642 -18.9754 -5.0056 H 1 noname 0.0535 46 H9 5.3462 -24.0815 -2.4285 H 1 noname 0.0846 47 H10 4.4232 -25.6756 -1.1075 H 1 noname 0.0846 48 H11 5.9112 -23.2095 1.9666 H 1 noname 0.0637 49 H12 6.4761 -24.2664 4.1427 H 1 noname 0.0637 50 H13 6.1429 -28.7535 5.5930 H 1 noname 0.1258 51 H14 5.5669 -29.5275 4.2189 H 1 noname 0.1258 52 H15 5.5759 -24.5493 6.4519 H 1 noname 0.0629 53 H16 8.1140 -27.8584 5.8080 H 1 noname 0.0629 54 H17 6.3929 -24.3762 8.7081 H 1 noname 0.0622 55 H18 8.9060 -27.6773 8.0731 H 1 noname 0.0622 56 H19 8.0540 -25.9393 9.5321 H 1 noname 0.0622 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 4 38 1 7 5 7 2 8 5 8 1 9 6 9 2 10 6 10 1 11 7 11 1 12 7 12 1 13 8 13 2 14 8 39 1 15 9 14 1 16 9 15 1 17 10 16 2 18 10 40 1 19 12 17 2 20 12 41 1 21 13 17 1 22 13 42 1 23 14 18 1 24 15 19 2 25 16 20 1 26 16 19 1 27 17 21 1 28 18 43 1 29 18 44 1 30 18 45 1 31 19 46 1 32 20 22 1 33 20 23 2 34 22 24 2 35 22 47 1 36 23 25 1 37 23 48 1 38 24 26 1 39 25 27 2 40 25 26 1 41 26 28 2 42 27 29 1 43 27 49 1 44 28 30 1 45 29 31 1 46 29 30 2 47 30 32 1 48 31 33 2 49 31 34 1 50 32 50 1 51 32 51 1 52 33 35 1 53 33 52 1 54 34 36 2 55 34 53 1 56 35 37 2 57 35 54 1 58 36 37 1 59 36 55 1 60 37 56 1 @SUBSTRUCTURE 1 noname 1