@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50448087 60 64 1 SMALL USER_CHARGES @ATOM 1 S1 3.9042 -22.5036 -2.8384 S 1 noname -0.0971 2 O1 3.0991 -22.8096 -1.5013 O.2 1 noname -0.1952 3 O2 4.7212 -23.6017 -3.6504 O.2 1 noname -0.1952 4 N1 5.0522 -21.3505 -2.4053 N.3 1 noname 0.0955 5 C1 2.8731 -21.6336 -3.9314 C.2 1 noname 0.0087 6 C2 6.0642 -21.5865 -1.5422 C.2 1 noname 0.0403 7 C3 1.7550 -20.9325 -3.4433 C.2 1 noname 0.0113 8 C4 3.1581 -21.6095 -5.3094 C.2 1 noname 0.0113 9 C5 6.9842 -20.5584 -1.2722 C.2 1 noname 0.0657 10 C6 6.2342 -22.8235 -0.8921 C.2 1 noname -0.0058 11 C7 0.9269 -20.2184 -4.3243 C.2 1 noname -0.0418 12 C8 2.3300 -20.8945 -6.1914 C.2 1 noname -0.0418 13 O3 6.8372 -19.3513 -1.8882 O.3 1 noname -0.2402 14 N2 7.9992 -20.7874 -0.4021 N.2 1 noname -0.2234 15 C9 7.2942 -23.0504 0.0149 C.2 1 noname -0.0193 16 C10 1.2079 -20.1934 -5.7043 C.2 1 noname -0.0268 17 C11 7.7482 -18.2902 -1.6011 C.3 1 noname 0.0441 18 C12 8.1792 -21.9694 0.2339 C.2 1 noname 0.0008 19 C13 7.4621 -24.3045 0.6779 C.2 1 noname -0.0193 20 C14 0.3298 -19.4383 -6.6123 C.3 1 noname 0.0025 21 C15 7.9911 -24.3734 1.9900 C.2 1 noname 0.0163 22 C16 7.1011 -25.5195 0.0470 C.2 1 noname -0.0101 23 C17 8.1531 -25.6094 2.6511 C.2 1 noname 0.0360 24 C18 7.2591 -26.7555 0.6960 C.2 1 noname 0.0020 25 C19 8.6730 -25.7354 3.9642 C.2 1 noname 0.1136 26 C20 7.7830 -26.8055 1.9981 C.2 1 noname 0.0479 27 O4 9.0170 -24.7023 4.5883 O.2 1 noname -0.2690 28 N3 8.7950 -26.9864 4.5393 N.3 1 noname -0.1067 29 N4 7.9260 -27.9745 2.6062 N.2 1 noname -0.2053 30 C21 8.4060 -28.1004 3.8243 C.2 1 noname -0.0199 31 C22 9.2950 -27.1194 5.8024 C.2 1 noname -0.0156 32 N5 8.4909 -29.3504 4.3134 N.3 1 noname -0.1109 33 C23 10.6860 -27.2203 6.0095 C.2 1 noname -0.0260 34 C24 8.4249 -27.1613 6.9115 C.2 1 noname -0.0260 35 C25 11.2010 -27.3613 7.3095 C.2 1 noname -0.0514 36 C26 8.9409 -27.3023 8.2116 C.2 1 noname -0.0514 37 C27 10.3279 -27.4022 8.4107 C.2 1 noname -0.0544 38 H1 4.9862 -20.4675 -2.8023 H 1 noname 0.1507 39 H2 1.5449 -20.9415 -2.4442 H 1 noname 0.0639 40 H3 3.9701 -22.1125 -5.6693 H 1 noname 0.0639 41 H4 5.5611 -23.5675 -1.0761 H 1 noname 0.0648 42 H5 0.1178 -19.7144 -3.9592 H 1 noname 0.0625 43 H6 2.5459 -20.8854 -7.1884 H 1 noname 0.0625 44 H7 7.4631 -17.4121 -2.1801 H 1 noname 0.0535 45 H8 7.7131 -18.0402 -0.5390 H 1 noname 0.0535 46 H9 8.7641 -18.5802 -1.8731 H 1 noname 0.0535 47 H10 8.9742 -22.0653 0.8669 H 1 noname 0.0846 48 H11 0.6747 -19.5103 -7.6453 H 1 noname 0.0279 49 H12 -0.6852 -19.8343 -6.5532 H 1 noname 0.0279 50 H13 0.3197 -18.3872 -6.3192 H 1 noname 0.0279 51 H14 8.2501 -23.5163 2.4821 H 1 noname 0.0638 52 H15 6.7270 -25.5184 -0.9030 H 1 noname 0.0629 53 H16 6.9930 -27.6165 0.2180 H 1 noname 0.0645 54 H17 8.2029 -30.0995 3.7694 H 1 noname 0.1268 55 H18 8.8379 -29.5014 5.2065 H 1 noname 0.1268 56 H19 11.3250 -27.1903 5.2135 H 1 noname 0.0639 57 H20 7.4168 -27.0882 6.7726 H 1 noname 0.0639 58 H21 12.2090 -27.4322 7.4546 H 1 noname 0.0623 59 H22 8.3068 -27.3322 9.0107 H 1 noname 0.0623 60 H23 10.7019 -27.5052 9.3547 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 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 2 33 19 22 1 34 20 48 1 35 20 49 1 36 20 50 1 37 21 23 1 38 21 51 1 39 22 24 2 40 22 52 1 41 23 25 1 42 23 26 2 43 24 26 1 44 24 53 1 45 25 27 2 46 25 28 1 47 26 29 1 48 28 30 1 49 28 31 1 50 29 30 2 51 30 32 1 52 31 33 2 53 31 34 1 54 32 54 1 55 32 55 1 56 33 35 1 57 33 56 1 58 34 36 2 59 34 57 1 60 35 37 2 61 35 58 1 62 36 37 1 63 36 59 1 64 37 60 1 @SUBSTRUCTURE 1 noname 1