@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50440177 58 60 1 SMALL USER_CHARGES @ATOM 1 S1 20.4693 -23.7853 0.4538 S.3 1 noname -0.1937 2 C1 21.0493 -25.4094 0.2648 C.2 1 noname 0.0708 3 C2 22.0893 -23.2493 0.1788 C.2 1 noname 0.0488 4 N1 22.3683 -25.4973 0.0169 N.2 1 noname -0.2163 5 C3 20.2032 -26.5334 0.3699 C.2 1 noname -0.0266 6 C4 22.9733 -24.3042 -0.0340 C.2 1 noname 0.0340 7 C5 22.4413 -21.8211 0.1749 C.3 1 noname 0.0416 8 C6 20.7082 -27.8443 0.2229 C.2 1 noname 0.0137 9 C7 18.8270 -26.3623 0.6240 C.2 1 noname -0.0262 10 C8 24.4104 -24.1602 -0.2820 C.3 1 noname 0.0447 11 C9 22.1962 -21.1931 1.5580 C.3 1 noname -0.0512 12 C10 19.8631 -28.9703 0.3320 C.2 1 noname 0.0362 13 C11 17.9779 -27.4753 0.7340 C.2 1 noname -0.0113 14 S2 25.2054 -23.4261 1.1620 S.3 1 noname -0.0320 15 C12 22.6072 -19.7159 1.5500 C.3 1 noname -0.0650 16 O1 20.3060 -30.2544 0.1820 O.3 1 noname -0.2640 17 C13 18.4929 -28.7753 0.6011 C.2 1 noname 0.0400 18 C14 26.8534 -23.2090 0.6741 C.2 1 noname 0.0777 19 C15 21.6630 -30.5744 -0.1398 C.3 1 noname 0.0557 20 O2 17.6308 -29.8213 0.7151 O.3 1 noname -0.2657 21 N2 27.7514 -22.7039 1.5521 N.2 1 noname -0.2615 22 N3 27.2604 -23.5310 -0.5769 N.2 1 noname -0.2615 23 C16 21.8190 -32.0964 -0.2557 C.3 1 noname -0.0057 24 C17 17.7368 -30.6763 1.8553 C.3 1 noname 0.0424 25 C18 29.0474 -22.5159 1.2102 C.2 1 noname 0.0379 26 C19 28.5434 -23.3619 -0.9709 C.2 1 noname 0.0379 27 C20 21.5300 -32.7854 1.0833 C.3 1 noname 0.0454 28 N4 29.8954 -22.0158 2.1183 N.3 1 noname -0.1151 29 C21 29.4914 -22.8428 -0.0787 C.2 1 noname -0.0235 30 N5 28.8903 -23.6959 -2.2199 N.3 1 noname -0.1151 31 O3 21.7329 -34.1844 0.9483 O.3 1 noname -0.3961 32 H1 23.4883 -21.6820 -0.0950 H 1 noname 0.0325 33 H2 21.8212 -21.3130 -0.5650 H 1 noname 0.0325 34 H3 21.7012 -27.9833 0.0330 H 1 noname 0.0658 35 H4 18.4280 -25.4282 0.7320 H 1 noname 0.0630 36 H5 24.5693 -23.5251 -1.1550 H 1 noname 0.0451 37 H6 24.8523 -25.1392 -0.4700 H 1 noname 0.0451 38 H7 21.1381 -21.2650 1.8160 H 1 noname 0.0267 39 H8 22.7852 -21.7181 2.3121 H 1 noname 0.0267 40 H9 16.9838 -27.3383 0.9171 H 1 noname 0.0651 41 H10 22.4222 -19.2839 2.5341 H 1 noname 0.0230 42 H11 23.6692 -19.6309 1.3151 H 1 noname 0.0230 43 H12 22.0261 -19.1738 0.8040 H 1 noname 0.0230 44 H13 21.9330 -30.1223 -1.0968 H 1 noname 0.0572 45 H14 22.3340 -30.2043 0.6372 H 1 noname 0.0572 46 H15 21.1279 -32.4724 -1.0117 H 1 noname 0.0313 47 H16 22.8400 -32.3264 -0.5617 H 1 noname 0.0313 48 H17 16.9567 -31.4353 1.7993 H 1 noname 0.0535 49 H18 18.7078 -31.1713 1.8793 H 1 noname 0.0535 50 H19 17.6018 -30.0993 2.7724 H 1 noname 0.0535 51 H20 22.2009 -32.3963 1.8504 H 1 noname 0.0564 52 H21 20.4969 -32.5993 1.3783 H 1 noname 0.0564 53 H22 29.5734 -21.7958 3.0064 H 1 noname 0.1257 54 H23 30.8274 -21.8747 1.8903 H 1 noname 0.1257 55 H24 30.4644 -22.7078 -0.3557 H 1 noname 0.0689 56 H25 28.2222 -24.0539 -2.8249 H 1 noname 0.1257 57 H26 29.8053 -23.5808 -2.5199 H 1 noname 0.1257 58 H27 21.5649 -34.6984 1.7654 H 1 noname 0.2100 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 3 7 1 7 4 6 1 8 5 8 2 9 5 9 1 10 6 10 1 11 7 11 1 12 7 32 1 13 7 33 1 14 8 12 1 15 8 34 1 16 9 13 2 17 9 35 1 18 10 14 1 19 10 36 1 20 10 37 1 21 11 15 1 22 11 38 1 23 11 39 1 24 12 16 1 25 12 17 2 26 13 17 1 27 13 40 1 28 14 18 1 29 15 41 1 30 15 42 1 31 15 43 1 32 16 19 1 33 17 20 1 34 18 21 2 35 18 22 1 36 19 23 1 37 19 44 1 38 19 45 1 39 20 24 1 40 21 25 1 41 22 26 2 42 23 27 1 43 23 46 1 44 23 47 1 45 24 48 1 46 24 49 1 47 24 50 1 48 25 28 1 49 25 29 2 50 26 30 1 51 26 29 1 52 27 31 1 53 27 51 1 54 27 52 1 55 28 53 1 56 28 54 1 57 29 55 1 58 30 56 1 59 30 57 1 60 31 58 1 @SUBSTRUCTURE 1 noname 1