@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50447646 63 67 1 SMALL USER_CHARGES @ATOM 1 S1 8.0942 -9.5378 7.0124 S 1 noname -0.0805 2 O1 6.9871 -8.8138 6.1294 O.2 1 noname -0.1922 3 O2 7.9781 -11.0578 7.4644 O.2 1 noname -0.1922 4 N1 9.5181 -9.4668 6.1164 N.3 1 noname 0.0978 5 C1 8.4002 -8.6008 8.4414 C.2 1 noname 0.0650 6 C2 9.6561 -10.0067 4.8855 C.2 1 noname 0.0433 7 C3 9.4921 -8.9088 9.2775 C.2 1 noname 0.0870 8 C4 7.5551 -7.5247 8.7725 C.2 1 noname 0.0257 9 C5 10.8531 -9.7957 4.1755 C.2 1 noname 0.0744 10 C6 8.6451 -10.7767 4.2815 C.2 1 noname 0.0050 11 F1 10.2891 -9.8967 8.9835 F 1 noname -0.1517 12 C7 9.7331 -8.1447 10.4346 C.2 1 noname 0.0135 13 C8 7.7960 -6.7617 9.9275 C.2 1 noname -0.0412 14 O3 11.8440 -9.0536 4.7456 O.3 1 noname -0.2392 15 N2 10.9980 -10.3316 2.9355 N.2 1 noname -0.2206 16 C9 8.8180 -11.3206 2.9925 C.2 1 noname -0.0147 17 C10 8.8860 -7.0716 10.7586 C.2 1 noname -0.0171 18 C11 13.0650 -8.8346 4.0386 C.3 1 noname 0.0441 19 C12 10.0369 -11.0716 2.3315 C.2 1 noname 0.0114 20 C13 7.7980 -12.0876 2.3795 C.2 1 noname 0.0473 21 C14 7.9839 -13.4445 2.0236 C.2 1 noname 0.1038 22 C15 6.5579 -11.5005 2.1106 C.2 1 noname 0.0052 23 O4 9.0959 -13.9675 2.2736 O.2 1 noname -0.2739 24 N3 6.9759 -14.1895 1.4266 N.3 1 noname -0.1243 25 C16 5.5138 -12.2205 1.4846 C.2 1 noname -0.0302 26 C17 5.7448 -13.5834 1.1277 C.2 1 noname 0.0014 27 C18 7.2638 -15.5875 1.1407 C.3 1 noname 0.0225 28 C19 4.2598 -11.6174 1.1987 C.2 1 noname 0.0111 29 C20 4.6967 -14.2664 0.4617 C.2 1 noname -0.0224 30 C21 8.3528 -15.7784 0.0657 C.3 1 noname -0.0366 31 C22 7.7107 -16.4234 2.3628 C.3 1 noname -0.0366 32 N4 3.3077 -12.3434 0.5687 N.2 1 noname -0.2780 33 C23 3.8557 -10.2364 1.5167 C.3 1 noname 0.0360 34 C24 3.4817 -13.6254 0.1918 C.2 1 noname 0.0258 35 C25 9.0537 -17.0803 0.4548 C.3 1 noname -0.0517 36 C26 9.0587 -17.0484 1.9838 C.3 1 noname -0.0517 37 N5 2.4866 -14.2634 -0.4361 N.3 1 noname -0.1187 38 H1 10.2811 -9.0097 6.5035 H 1 noname 0.1507 39 H2 6.7620 -7.2956 8.1715 H 1 noname 0.0640 40 H3 7.7730 -10.9456 4.7855 H 1 noname 0.0648 41 H4 10.5240 -8.3667 11.0406 H 1 noname 0.0653 42 H5 7.1810 -5.9816 10.1626 H 1 noname 0.0623 43 H6 9.0619 -6.5186 11.5977 H 1 noname 0.0623 44 H7 13.7239 -8.2185 4.6506 H 1 noname 0.0535 45 H8 13.5579 -9.7855 3.8336 H 1 noname 0.0535 46 H9 12.8679 -8.3165 3.0976 H 1 noname 0.0535 47 H10 10.2079 -11.4455 1.3966 H 1 noname 0.0846 48 H11 6.4238 -10.5235 2.3686 H 1 noname 0.0638 49 H12 6.4027 -16.1264 0.7647 H 1 noname 0.0476 50 H13 4.7927 -15.2264 0.1488 H 1 noname 0.0673 51 H14 7.9097 -15.8584 -0.9271 H 1 noname 0.0283 52 H15 9.0767 -14.9643 0.0768 H 1 noname 0.0283 53 H16 6.9857 -17.2184 2.5428 H 1 noname 0.0283 54 H17 7.8077 -15.8234 3.2678 H 1 noname 0.0283 55 H18 2.9637 -10.2663 2.1428 H 1 noname 0.0296 56 H19 3.6147 -9.7173 0.5877 H 1 noname 0.0296 57 H20 4.6187 -9.6683 2.0398 H 1 noname 0.0296 58 H21 10.0677 -17.1223 0.0548 H 1 noname 0.0267 59 H22 8.4727 -17.9343 0.1038 H 1 noname 0.0267 60 H23 9.8717 -16.4103 2.3328 H 1 noname 0.0267 61 H24 9.1636 -18.0494 2.4008 H 1 noname 0.0267 62 H25 2.5956 -15.1863 -0.7141 H 1 noname 0.1257 63 H26 1.6536 -13.7993 -0.6131 H 1 noname 0.1257 @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 43 1 28 18 44 1 29 18 45 1 30 18 46 1 31 19 47 1 32 20 21 1 33 20 22 2 34 21 23 2 35 21 24 1 36 22 25 1 37 22 48 1 38 24 26 1 39 24 27 1 40 25 28 1 41 25 26 2 42 26 29 1 43 27 30 1 44 27 31 1 45 27 49 1 46 28 32 2 47 28 33 1 48 29 34 2 49 29 50 1 50 30 35 1 51 30 51 1 52 30 52 1 53 31 36 1 54 31 53 1 55 31 54 1 56 32 34 1 57 33 55 1 58 33 56 1 59 33 57 1 60 34 37 1 61 35 36 1 62 35 58 1 63 35 59 1 64 36 60 1 65 36 61 1 66 37 62 1 67 37 63 1 @SUBSTRUCTURE 1 noname 1