@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50447271 55 57 1 SMALL USER_CHARGES @ATOM 1 S1 3.7853 -8.5760 3.6048 S 1 noname -0.1131 2 O1 3.6533 -7.4439 4.7149 O.2 1 noname -0.1964 3 O2 2.5452 -9.0699 2.7389 O.2 1 noname -0.1964 4 N1 4.9813 -8.0579 2.5299 N.3 1 noname 0.0113 5 C1 4.4783 -9.9479 4.4109 C.2 1 noname 0.0140 6 C2 5.0182 -8.5319 1.1889 C.3 1 noname 0.0438 7 C3 5.9902 -7.1459 2.9399 C.3 1 noname 0.0298 8 C4 3.9892 -11.2439 4.1789 C.2 1 noname 0.0643 9 C5 5.5492 -9.7869 5.3079 C.2 1 noname 0.0286 10 C6 6.4102 -9.1098 0.8410 C.3 1 noname 0.0898 11 C7 7.3742 -7.7528 2.6590 C.3 1 noname 0.0186 12 N2 4.5502 -12.3028 4.8160 N.2 1 noname -0.2459 13 C8 6.1122 -10.8998 5.9520 C.2 1 noname -0.0120 14 N3 7.4211 -8.1958 1.2970 N.3 1 noname -0.1236 15 C9 6.6031 -10.3548 1.3860 C.1 1 noname -0.0903 16 C10 5.5831 -12.1728 5.6840 C.2 1 noname 0.0503 17 C11 8.3461 -7.6857 0.4421 C.2 1 noname -0.0320 18 C12 6.7801 -11.4387 1.8541 C.1 1 noname -0.0972 19 N4 6.0881 -13.2648 6.2731 N.3 1 noname -0.1150 20 C13 9.7120 -7.9607 0.6302 C.2 1 noname -0.0614 21 C14 7.9490 -6.8727 -0.6347 C.2 1 noname -0.0614 22 C15 6.9840 -12.6747 2.3891 C.3 1 noname -0.0026 23 C16 10.6690 -7.4286 -0.2497 C.2 1 noname -0.0484 24 C17 8.9090 -6.3416 -1.5117 C.2 1 noname -0.0484 25 C18 10.2849 -6.6086 -1.3356 C.2 1 noname -0.0673 26 C19 11.2969 -6.0395 -2.2786 C.3 1 noname 0.1824 27 O3 12.6218 -6.2935 -1.8065 O.3 1 noname -0.3764 28 C20 11.1938 -6.6465 -3.7115 C.3 1 noname 0.4208 29 C21 11.1858 -4.4975 -2.3225 C.3 1 noname -0.0227 30 F1 12.2207 -6.1855 -4.5005 F 1 noname -0.1675 31 F2 11.2948 -8.0175 -3.6805 F 1 noname -0.1675 32 F3 10.0208 -6.3165 -4.3475 F 1 noname -0.1675 33 H1 4.2431 -9.2818 1.0220 H 1 noname 0.0472 34 H2 4.8232 -7.6878 0.5260 H 1 noname 0.0472 35 H3 5.8842 -6.2188 2.3740 H 1 noname 0.0458 36 H4 5.9032 -6.9228 4.0020 H 1 noname 0.0458 37 H5 3.2152 -11.3928 3.5319 H 1 noname 0.0857 38 H6 5.9202 -8.8548 5.4910 H 1 noname 0.0641 39 H7 6.4551 -9.2328 -0.2429 H 1 noname 0.0625 40 H8 7.5332 -8.6028 3.3230 H 1 noname 0.0449 41 H9 8.1361 -7.0008 2.8730 H 1 noname 0.0449 42 H10 6.8911 -10.7828 6.6010 H 1 noname 0.0656 43 H11 6.8260 -13.1867 6.8961 H 1 noname 0.1257 44 H12 5.7090 -14.1357 6.0741 H 1 noname 0.1257 45 H13 10.0120 -8.5506 1.4072 H 1 noname 0.0639 46 H14 6.9610 -6.6616 -0.7787 H 1 noname 0.0639 47 H15 7.5360 -12.5786 3.3242 H 1 noname 0.0365 48 H16 6.0230 -13.1516 2.5822 H 1 noname 0.0365 49 H17 7.5580 -13.2836 1.6902 H 1 noname 0.0365 50 H18 11.6539 -7.6456 -0.0946 H 1 noname 0.0627 51 H19 8.5969 -5.7496 -2.2816 H 1 noname 0.0627 52 H20 13.3288 -5.9675 -2.4015 H 1 noname 0.2117 53 H21 11.2637 -4.0885 -1.3135 H 1 noname 0.0266 54 H22 10.2348 -4.1904 -2.7595 H 1 noname 0.0266 55 H23 11.9938 -4.0875 -2.9275 H 1 noname 0.0266 @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 2 8 5 9 1 9 6 10 1 10 6 33 1 11 6 34 1 12 7 11 1 13 7 35 1 14 7 36 1 15 8 12 1 16 8 37 1 17 9 13 2 18 9 38 1 19 10 14 1 20 10 15 1 21 10 39 1 22 11 14 1 23 11 40 1 24 11 41 1 25 12 16 2 26 13 16 1 27 13 42 1 28 14 17 1 29 15 18 3 30 16 19 1 31 17 20 2 32 17 21 1 33 18 22 1 34 19 43 1 35 19 44 1 36 20 23 1 37 20 45 1 38 21 24 2 39 21 46 1 40 22 47 1 41 22 48 1 42 22 49 1 43 23 25 2 44 23 50 1 45 24 25 1 46 24 51 1 47 25 26 1 48 26 27 1 49 26 28 1 50 26 29 1 51 27 52 1 52 28 30 1 53 28 31 1 54 28 32 1 55 29 53 1 56 29 54 1 57 29 55 1 @SUBSTRUCTURE 1 noname 1