@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50448097 56 60 1 SMALL USER_CHARGES @ATOM 1 S1 5.2333 -20.7779 -5.3222 S 1 noname -0.0820 2 O1 3.6753 -20.6849 -5.0151 O.2 1 noname -0.1923 3 O2 5.8053 -21.6319 -6.5361 O.2 1 noname -0.1923 4 N1 6.0213 -21.4999 -4.0182 N.3 1 noname 0.0975 5 C1 5.8883 -19.1899 -5.5832 C.2 1 noname 0.0614 6 C2 5.5303 -21.5208 -2.7601 C.2 1 noname 0.0404 7 C3 7.2802 -18.9719 -5.5761 C.2 1 noname 0.1045 8 C4 5.0172 -18.1059 -5.7991 C.2 1 noname 0.0438 9 C5 4.9122 -20.4127 -2.1491 C.2 1 noname 0.0657 10 C6 5.6702 -22.7027 -2.0111 C.2 1 noname -0.0058 11 F1 8.1021 -19.9638 -5.3831 F 1 noname -0.1491 12 C7 7.7931 -17.6778 -5.7771 C.2 1 noname 0.0636 13 C8 5.5292 -16.8118 -5.9991 C.2 1 noname 0.0109 14 O3 4.7962 -19.2367 -2.8241 O.3 1 noname -0.2401 15 N2 4.4592 -20.5267 -0.8761 N.2 1 noname -0.2233 16 C9 5.1922 -22.8097 -0.6851 C.2 1 noname -0.0193 17 C10 6.9181 -16.5968 -5.9870 C.2 1 noname 0.0640 18 C11 4.1621 -18.1137 -2.2090 C.3 1 noname 0.0441 19 C12 4.5722 -21.6606 -0.1441 C.2 1 noname 0.0008 20 C13 5.3261 -24.0136 0.0699 C.2 1 noname -0.0278 21 F2 7.3940 -15.3988 -6.1710 F 1 noname -0.1601 22 C14 5.5181 -23.9786 1.4739 C.2 1 noname 0.0027 23 C15 5.2691 -25.2835 -0.5580 C.2 1 noname -0.0306 24 C16 5.6471 -25.1635 2.2169 C.2 1 noname 0.0133 25 C17 5.3990 -26.4724 0.1800 C.2 1 noname -0.0032 26 N3 5.8270 -25.1434 3.5589 N.2 1 noname -0.2302 27 C18 5.5880 -26.4154 1.5690 C.2 1 noname 0.0511 28 C19 5.9519 -26.2603 4.3289 C.2 1 noname 0.0226 29 N4 5.7260 -27.5353 2.3170 N.2 1 noname -0.2450 30 C20 5.9109 -27.5092 3.6600 C.2 1 noname 0.0514 31 C21 6.1169 -26.0893 5.7299 C.2 1 noname -0.0276 32 N5 6.0828 -28.6952 4.2660 N.3 1 noname -0.1083 33 C22 5.5409 -26.9752 6.6700 C.2 1 noname -0.0312 34 C23 6.8458 -24.9803 6.2190 C.2 1 noname -0.0312 35 C24 5.7098 -26.7742 8.0510 C.2 1 noname -0.0520 36 C25 7.0168 -24.7772 7.5990 C.2 1 noname -0.0520 37 C26 6.4508 -25.6762 8.5161 C.2 1 noname -0.0497 38 H1 6.8062 -22.0338 -4.2151 H 1 noname 0.1507 39 H2 4.0082 -18.2578 -5.8041 H 1 noname 0.0641 40 H3 6.1372 -23.4987 -2.4480 H 1 noname 0.0648 41 H4 8.8021 -17.5218 -5.7700 H 1 noname 0.0684 42 H5 4.8882 -16.0318 -6.1510 H 1 noname 0.0653 43 H6 4.6961 -17.8286 -1.3020 H 1 noname 0.0535 44 H7 3.1271 -18.3546 -1.9620 H 1 noname 0.0535 45 H8 4.1741 -17.2757 -2.9060 H 1 noname 0.0535 46 H9 4.1931 -21.6686 0.8029 H 1 noname 0.0846 47 H10 5.5770 -23.0865 1.9669 H 1 noname 0.0652 48 H11 5.1201 -25.3555 -1.5649 H 1 noname 0.0629 49 H12 5.3530 -27.3754 -0.2939 H 1 noname 0.0646 50 H13 6.2548 -28.7401 5.2181 H 1 noname 0.1258 51 H14 6.0518 -29.5091 3.7411 H 1 noname 0.1258 52 H15 4.9759 -27.7662 6.3600 H 1 noname 0.0629 53 H16 7.2668 -24.3122 5.5700 H 1 noname 0.0629 54 H17 5.2878 -27.4222 8.7161 H 1 noname 0.0622 55 H18 7.5507 -23.9752 7.9350 H 1 noname 0.0622 56 H19 6.5737 -25.5292 9.5181 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 2 33 20 23 1 34 22 24 1 35 22 47 1 36 23 25 2 37 23 48 1 38 24 26 2 39 24 27 1 40 25 27 1 41 25 49 1 42 26 28 1 43 27 29 2 44 28 30 2 45 28 31 1 46 29 30 1 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