@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50447624 64 68 1 SMALL USER_CHARGES @ATOM 1 S1 22.6095 -20.2513 6.2705 S 1 noname -0.0820 2 O1 23.9365 -20.1862 7.1426 O.2 1 noname -0.1923 3 O2 21.2164 -20.7032 6.8926 O.2 1 noname -0.1923 4 N1 22.4194 -18.6422 5.8006 N.3 1 noname 0.0977 5 C1 22.9834 -21.2722 4.9115 C.2 1 noname 0.0614 6 C2 21.6384 -18.2341 4.7736 C.2 1 noname 0.0433 7 C3 23.9284 -20.8701 3.9475 C.2 1 noname 0.1045 8 C4 22.3274 -22.5092 4.7645 C.2 1 noname 0.0438 9 C5 21.8523 -16.9620 4.2126 C.2 1 noname 0.0744 10 C6 20.6373 -19.0491 4.2166 C.2 1 noname 0.0050 11 F1 24.5584 -19.7371 4.0716 F 1 noname -0.1491 12 C7 24.1973 -21.6901 2.8366 C.2 1 noname 0.0636 13 C8 22.6023 -23.3332 3.6596 C.2 1 noname 0.0109 14 O3 22.8113 -16.1510 4.7416 O.3 1 noname -0.2392 15 N2 21.1143 -16.5720 3.1416 N.2 1 noname -0.2206 16 C9 19.8963 -18.6360 3.0896 C.2 1 noname -0.0147 17 C10 23.5323 -22.9201 2.6896 C.2 1 noname 0.0640 18 C11 23.0722 -14.8769 4.1497 C.3 1 noname 0.0441 19 C12 20.1662 -17.3539 2.5696 C.2 1 noname 0.0114 20 C13 18.9352 -19.4919 2.4867 C.2 1 noname 0.0473 21 F2 23.7742 -23.6761 1.6566 F 1 noname -0.1601 22 C14 19.2381 -20.8259 2.1127 C.2 1 noname 0.1038 23 C15 17.6381 -19.0289 2.2437 C.2 1 noname 0.0052 24 O4 20.4031 -21.2339 2.3298 O.2 1 noname -0.2739 25 N3 18.2971 -21.6629 1.5298 N.3 1 noname -0.1242 26 C16 16.6550 -19.8408 1.6347 C.2 1 noname -0.0302 27 C17 17.0010 -21.1798 1.2748 C.2 1 noname 0.0015 28 C18 18.7111 -23.0299 1.2308 C.3 1 noname 0.0269 29 C19 15.3439 -19.3558 1.3808 C.2 1 noname 0.0111 30 C20 15.9899 -21.9668 0.6679 C.2 1 noname -0.0224 31 C21 19.8770 -23.1238 0.2188 C.3 1 noname -0.0129 32 C22 19.0400 -23.8329 2.5079 C.3 1 noname -0.0129 33 N4 14.4389 -20.1757 0.7988 N.2 1 noname -0.2779 34 C23 14.8309 -18.0077 1.6839 C.3 1 noname 0.0360 35 C24 14.7119 -21.4437 0.4399 C.2 1 noname 0.0258 36 C25 20.2040 -24.5988 -0.0560 C.3 1 noname 0.0482 37 C26 19.4240 -25.2739 2.1389 C.3 1 noname 0.0482 38 N5 13.7528 -22.1847 -0.1309 N.3 1 noname -0.1187 39 O5 20.4769 -25.2668 1.1750 O.3 1 noname -0.3811 40 H1 22.9894 -17.9831 6.2246 H 1 noname 0.1507 41 H2 21.6413 -22.8071 5.4586 H 1 noname 0.0641 42 H3 20.4572 -19.9691 4.6217 H 1 noname 0.0648 43 H4 24.8763 -21.3920 2.1346 H 1 noname 0.0684 44 H5 22.1172 -24.2251 3.5576 H 1 noname 0.0653 45 H6 22.1762 -14.2538 4.1847 H 1 noname 0.0535 46 H7 23.3882 -15.0018 3.1127 H 1 noname 0.0535 47 H8 23.8692 -14.3838 4.7057 H 1 noname 0.0535 48 H9 19.6591 -17.0039 1.7556 H 1 noname 0.0846 49 H10 17.4121 -18.0748 2.5198 H 1 noname 0.0638 50 H11 17.9190 -23.5999 0.7628 H 1 noname 0.0478 51 H12 16.1519 -22.9248 0.3779 H 1 noname 0.0673 52 H13 20.7800 -22.6518 0.6009 H 1 noname 0.0306 53 H14 19.5890 -22.6368 -0.7130 H 1 noname 0.0306 54 H15 19.8700 -23.3848 3.0480 H 1 noname 0.0306 55 H16 18.1659 -23.8518 3.1600 H 1 noname 0.0306 56 H17 13.9798 -18.0986 2.3599 H 1 noname 0.0296 57 H18 14.4918 -17.5436 0.7569 H 1 noname 0.0296 58 H19 15.5649 -17.3526 2.1439 H 1 noname 0.0296 59 H20 21.0819 -24.6588 -0.7000 H 1 noname 0.0566 60 H21 19.3609 -25.0767 -0.5559 H 1 noname 0.0566 61 H22 18.5559 -25.7908 1.7280 H 1 noname 0.0566 62 H23 19.7599 -25.7978 3.0330 H 1 noname 0.0566 63 H24 12.8747 -21.8016 -0.2799 H 1 noname 0.1257 64 H25 13.9347 -23.0997 -0.3959 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 40 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 41 1 15 9 14 1 16 9 15 1 17 10 16 2 18 10 42 1 19 12 17 2 20 12 43 1 21 13 17 1 22 13 44 1 23 14 18 1 24 15 19 2 25 16 20 1 26 16 19 1 27 17 21 1 28 18 45 1 29 18 46 1 30 18 47 1 31 19 48 1 32 20 22 1 33 20 23 2 34 22 24 2 35 22 25 1 36 23 26 1 37 23 49 1 38 25 27 1 39 25 28 1 40 26 29 1 41 26 27 2 42 27 30 1 43 28 31 1 44 28 32 1 45 28 50 1 46 29 33 2 47 29 34 1 48 30 35 2 49 30 51 1 50 31 36 1 51 31 52 1 52 31 53 1 53 32 37 1 54 32 54 1 55 32 55 1 56 33 35 1 57 34 56 1 58 34 57 1 59 34 58 1 60 35 38 1 61 36 39 1 62 36 59 1 63 36 60 1 64 37 39 1 65 37 61 1 66 37 62 1 67 38 63 1 68 38 64 1 @SUBSTRUCTURE 1 noname 1