@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50447628 63 67 1 SMALL USER_CHARGES @ATOM 1 S1 8.3648 -1.7050 7.1025 S 1 noname -0.0966 2 O1 7.2407 -0.9320 6.2836 O.2 1 noname -0.1952 3 O2 8.2687 -3.2440 7.4936 O.2 1 noname -0.1952 4 N1 9.7517 -1.5880 6.1555 N.3 1 noname 0.0957 5 C1 8.7747 -0.7800 8.5136 C.2 1 noname 0.0164 6 C2 9.8577 -2.1099 4.9146 C.2 1 noname 0.0433 7 C3 9.3356 -1.4120 9.6386 C.2 1 noname 0.0312 8 C4 8.5626 0.6109 8.5316 C.2 1 noname 0.0312 9 C5 11.0426 -1.9039 4.1847 C.2 1 noname 0.0743 10 C6 8.8246 -2.8579 4.3187 C.2 1 noname 0.0050 11 C7 9.6766 -0.6599 10.7766 C.2 1 noname 0.0165 12 C8 8.9026 1.3650 9.6686 C.2 1 noname 0.0165 13 O3 12.0576 -1.1898 4.7487 O.3 1 noname -0.2392 14 N2 11.1556 -2.4218 2.9337 N.2 1 noname -0.2206 15 C9 8.9656 -3.3838 3.0188 C.2 1 noname -0.0147 16 C10 9.4605 0.7301 10.7936 C.2 1 noname 0.0511 17 C11 13.2805 -1.0018 4.0338 C.3 1 noname 0.0441 18 C12 10.1735 -3.1398 2.3378 C.2 1 noname 0.0113 19 C13 7.9266 -4.1348 2.4168 C.2 1 noname 0.0473 20 F1 9.7765 1.4271 11.8477 F 1 noname -0.1621 21 C14 8.0955 -5.4878 2.0379 C.2 1 noname 0.1038 22 C15 6.6845 -3.5378 2.1809 C.2 1 noname 0.0052 23 O4 9.2075 -6.0227 2.2609 O.2 1 noname -0.2739 24 N3 7.0734 -6.2167 1.4469 N.3 1 noname -0.1243 25 C16 5.6235 -4.2417 1.5649 C.2 1 noname -0.0302 26 C17 5.8404 -5.5996 1.1800 C.2 1 noname 0.0014 27 C18 7.3484 -7.6116 1.1320 C.3 1 noname 0.0225 28 C19 4.3664 -3.6297 1.3150 C.2 1 noname 0.0111 29 C20 4.7774 -6.2656 0.5200 C.2 1 noname -0.0224 30 C21 8.4193 -7.7936 0.0380 C.3 1 noname -0.0366 31 C22 7.8074 -8.4706 2.3340 C.3 1 noname -0.0366 32 N4 3.3994 -4.3396 0.6900 N.2 1 noname -0.2780 33 C23 3.9744 -2.2536 1.6690 C.3 1 noname 0.0360 34 C24 3.5603 -5.6146 0.2861 C.2 1 noname 0.0258 35 C25 9.0893 -9.1235 0.3811 C.3 1 noname -0.0517 36 C26 9.1273 -9.1255 1.9091 C.3 1 noname -0.0517 37 N5 2.5503 -6.2375 -0.3348 N.3 1 noname -0.1187 38 H1 10.5137 -1.1079 6.5166 H 1 noname 0.1507 39 H2 9.4956 -2.4189 9.6296 H 1 noname 0.0640 40 H3 8.1596 1.0760 7.7176 H 1 noname 0.0640 41 H4 7.9596 -3.0219 4.8367 H 1 noname 0.0648 42 H5 10.0805 -1.1259 11.5897 H 1 noname 0.0653 43 H6 8.7445 2.3730 9.6747 H 1 noname 0.0653 44 H7 13.9635 -0.4168 4.6488 H 1 noname 0.0535 45 H8 13.7395 -1.9657 3.8118 H 1 noname 0.0535 46 H9 13.0935 -0.4637 3.1028 H 1 noname 0.0535 47 H10 10.3215 -3.5028 1.3939 H 1 noname 0.0846 48 H11 6.5614 -2.5637 2.4549 H 1 noname 0.0638 49 H12 6.4784 -8.1386 0.7590 H 1 noname 0.0476 50 H13 4.8633 -7.2205 0.1881 H 1 noname 0.0673 51 H14 7.9633 -7.8295 -0.9518 H 1 noname 0.0283 52 H15 9.1633 -6.9986 0.0671 H 1 noname 0.0283 53 H16 7.0653 -9.2475 2.5280 H 1 noname 0.0283 54 H17 7.9473 -7.8845 3.2411 H 1 noname 0.0283 55 H18 3.0913 -2.2925 2.3071 H 1 noname 0.0296 56 H19 3.7223 -1.7126 0.7560 H 1 noname 0.0296 57 H20 4.7483 -1.7006 2.1941 H 1 noname 0.0296 58 H21 10.0922 -9.1855 -0.0427 H 1 noname 0.0267 59 H22 8.4752 -9.9515 0.0232 H 1 noname 0.0267 60 H23 9.9652 -8.5205 2.2551 H 1 noname 0.0267 61 H24 9.2112 -10.1395 2.3021 H 1 noname 0.0267 62 H25 2.6503 -7.1535 -0.6347 H 1 noname 0.1257 63 H26 1.7153 -5.7665 -0.4847 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 39 1 13 8 12 2 14 8 40 1 15 9 13 1 16 9 14 1 17 10 15 2 18 10 41 1 19 11 16 2 20 11 42 1 21 12 16 1 22 12 43 1 23 13 17 1 24 14 18 2 25 15 19 1 26 15 18 1 27 16 20 1 28 17 44 1 29 17 45 1 30 17 46 1 31 18 47 1 32 19 21 1 33 19 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