@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50439427 65 69 1 SMALL USER_CHARGES @ATOM 1 O1 7.4078 -15.6631 -2.1381 O.2 1 noname -0.2958 2 C1 8.1738 -14.6851 -1.9761 C.2 1 noname 0.0138 3 N1 9.3386 -14.6531 -2.6710 N.3 1 noname -0.0727 4 C2 7.8198 -13.6422 -1.0831 C.2 1 noname -0.0040 5 C3 9.7756 -15.6680 -3.5719 C.3 1 noname 0.0395 6 C4 8.6767 -12.5372 -0.8651 C.2 1 noname 0.0017 7 C5 6.5938 -13.6882 -0.3811 C.2 1 noname -0.0101 8 C6 9.8955 -15.0960 -4.9328 C.2 1 noname -0.0472 9 C7 11.1224 -16.2399 -3.0809 C.3 1 noname -0.0334 10 C8 8.3257 -11.5043 0.0298 C.2 1 noname -0.0533 11 C9 6.2268 -12.6652 0.5087 C.2 1 noname 0.0033 12 C10 9.1465 -15.6349 -5.9996 C.2 1 noname -0.0522 13 C11 10.7544 -14.0040 -5.1887 C.2 1 noname -0.0522 14 C12 10.9604 -16.9468 -1.7239 C.3 1 noname -0.0543 15 N2 9.1096 -10.4173 0.2888 N.3 1 noname 0.0229 16 C13 7.0867 -11.5772 0.7168 C.2 1 noname 0.0462 17 C14 9.2535 -15.0989 -7.2935 C.2 1 noname -0.0592 18 C15 10.8624 -13.4660 -6.4816 C.2 1 noname -0.0592 19 C16 12.2983 -17.5377 -1.2639 C.3 1 noname -0.0653 20 C17 8.7575 -9.4383 1.1518 C.2 1 noname -0.0238 21 C18 10.3144 -10.0773 -0.1960 C.2 1 noname -0.0435 22 N3 6.7457 -10.5842 1.5788 N.2 1 noname -0.2160 23 C19 10.1124 -14.0139 -7.5355 C.2 1 noname -0.0613 24 N4 9.7014 -8.4843 1.2298 N.2 1 noname -0.2058 25 C20 7.5336 -9.5073 1.8318 C.2 1 noname 0.0795 26 C21 10.6764 -8.8723 0.3939 C.2 1 noname 0.0250 27 N5 7.1696 -8.5323 2.6928 N.3 1 noname -0.0882 28 C22 5.9456 -8.5283 3.4147 C.3 1 noname 0.0130 29 C23 5.9306 -9.6241 4.4997 C.3 1 noname -0.0349 30 C24 5.7786 -7.1483 4.0737 C.3 1 noname -0.0349 31 C25 4.6256 -9.5651 5.3087 C.3 1 noname -0.0255 32 C26 4.4716 -7.0873 4.8787 C.3 1 noname -0.0255 33 C27 4.4566 -8.1822 5.9557 C.3 1 noname 0.0542 34 O2 3.2206 -8.1381 6.6557 O.3 1 noname -0.3930 35 H1 9.9195 -13.8881 -2.5480 H 1 noname 0.1320 36 H2 9.0646 -16.4989 -3.5919 H 1 noname 0.0520 37 H3 9.5686 -12.4802 -1.3570 H 1 noname 0.0651 38 H4 5.9528 -14.4721 -0.5141 H 1 noname 0.0631 39 H5 11.8544 -15.4379 -2.9749 H 1 noname 0.0286 40 H6 11.4934 -16.9638 -3.8078 H 1 noname 0.0286 41 H7 5.3358 -12.7171 1.0048 H 1 noname 0.0646 42 H8 8.5175 -16.4228 -5.8346 H 1 noname 0.0626 43 H9 11.3014 -13.5980 -4.4297 H 1 noname 0.0626 44 H10 10.2274 -17.7487 -1.8179 H 1 noname 0.0264 45 H11 10.6144 -16.2318 -0.9770 H 1 noname 0.0264 46 H12 8.7075 -15.4969 -8.0584 H 1 noname 0.0622 47 H13 11.4853 -12.6770 -6.6555 H 1 noname 0.0622 48 H14 13.0362 -16.7417 -1.1579 H 1 noname 0.0230 49 H15 12.6522 -18.2646 -1.9958 H 1 noname 0.0230 50 H16 12.1632 -18.0337 -0.3029 H 1 noname 0.0230 51 H17 10.8714 -10.5992 -0.8739 H 1 noname 0.0812 52 H18 10.1903 -13.6239 -8.4743 H 1 noname 0.0622 53 H19 11.5443 -8.3653 0.2209 H 1 noname 0.0853 54 H20 7.7725 -7.7793 2.8008 H 1 noname 0.1300 55 H21 5.1136 -8.6872 2.7258 H 1 noname 0.0468 56 H22 6.7785 -9.4851 5.1727 H 1 noname 0.0283 57 H23 6.0065 -10.6070 4.0358 H 1 noname 0.0283 58 H24 6.6204 -6.9543 4.7407 H 1 noname 0.0283 59 H25 5.7535 -6.3793 3.3008 H 1 noname 0.0283 60 H26 3.7816 -9.7620 4.6478 H 1 noname 0.0293 61 H27 4.6506 -10.3260 6.0887 H 1 noname 0.0293 62 H28 4.3886 -6.1103 5.3557 H 1 noname 0.0293 63 H29 3.6246 -7.2262 4.2058 H 1 noname 0.0293 64 H30 5.2705 -8.0101 6.6607 H 1 noname 0.0600 65 H31 3.0436 -7.2881 7.1097 H 1 noname 0.2104 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 35 1 6 4 6 2 7 4 7 1 8 5 8 1 9 5 9 1 10 5 36 1 11 6 10 1 12 6 37 1 13 7 11 2 14 7 38 1 15 8 12 2 16 8 13 1 17 9 14 1 18 9 39 1 19 9 40 1 20 10 15 1 21 10 16 2 22 11 16 1 23 11 41 1 24 12 17 1 25 12 42 1 26 13 18 2 27 13 43 1 28 14 19 1 29 14 44 1 30 14 45 1 31 15 20 1 32 15 21 1 33 16 22 1 34 17 23 2 35 17 46 1 36 18 23 1 37 18 47 1 38 19 48 1 39 19 49 1 40 19 50 1 41 20 24 2 42 20 25 1 43 21 26 2 44 21 51 1 45 22 25 2 46 23 52 1 47 24 26 1 48 25 27 1 49 26 53 1 50 27 28 1 51 27 54 1 52 28 29 1 53 28 30 1 54 28 55 1 55 29 31 1 56 29 56 1 57 29 57 1 58 30 32 1 59 30 58 1 60 30 59 1 61 31 33 1 62 31 60 1 63 31 61 1 64 32 33 1 65 32 62 1 66 32 63 1 67 33 34 1 68 33 64 1 69 34 65 1 @SUBSTRUCTURE 1 noname 1