@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3239 63 67 1 SMALL USER_CHARGES @ATOM 1 O1 5.5026 -5.3276 -2.0937 O.2 1 noname -0.2572 2 C1 6.3766 -5.0586 -1.2796 C.2 1 noname 0.0950 3 O2 6.1266 -5.2105 0.0244 O.3 1 noname -0.2035 4 C2 7.6037 -4.5715 -1.6976 C.2 1 noname 0.0280 5 C3 4.9414 -5.8735 0.4734 C.3 1 noname 0.0834 6 C4 8.6937 -4.5074 -0.8025 C.2 1 noname 0.0192 7 C5 7.7996 -4.1254 -3.0236 C.2 1 noname 0.0192 8 C6 5.0194 -7.3986 0.3235 C.3 1 noname 0.0413 9 C7 4.7673 -5.6875 1.9826 C.3 1 noname -0.0245 10 C8 9.9437 -4.0154 -1.2155 C.2 1 noname 0.0603 11 C9 9.0446 -3.6283 -3.4446 C.2 1 noname 0.0603 12 N1 4.7713 -7.8076 -1.0135 N.3 1 noname -0.0742 13 C10 3.9613 -7.9096 1.3136 C.3 1 noname -0.0347 14 C11 3.9033 -6.8685 2.4416 C.3 1 noname -0.0492 15 O3 10.9607 -3.9773 -0.3224 O.3 1 noname -0.2755 16 C12 10.1266 -3.5673 -2.5415 C.2 1 noname 0.0530 17 O4 9.1806 -3.2023 -4.7236 O.3 1 noname -0.2755 18 C13 4.8292 -9.0956 -1.4254 C.2 1 noname 0.0093 19 C14 11.3827 -3.0762 -2.9545 C.2 1 noname 0.0996 20 O5 5.1002 -9.9806 -0.5793 O.2 1 noname -0.2963 21 C15 4.5912 -9.4466 -2.7755 C.2 1 noname -0.0244 22 O6 11.9807 -3.8562 -3.7285 O.2 1 noname -0.2878 23 C16 11.9327 -1.7891 -2.6244 C.2 1 noname 0.0407 24 C17 4.5981 -8.4695 -3.7985 C.2 1 noname -0.0079 25 C18 4.3411 -10.7916 -3.1345 C.2 1 noname -0.0079 26 C19 11.0666 -0.7680 -2.1333 C.2 1 noname 0.0466 27 C20 13.3127 -1.4460 -2.8344 C.2 1 noname 0.0268 28 C21 4.3591 -8.8265 -5.1376 C.2 1 noname -0.0175 29 C22 4.1020 -11.1496 -4.4725 C.2 1 noname -0.0175 30 O7 9.7535 -0.9699 -1.8633 O.3 1 noname -0.2776 31 C23 11.5106 0.5491 -1.9492 C.2 1 noname -0.0077 32 C24 14.3807 -2.3570 -3.0983 C.2 1 noname 0.0580 33 C25 13.7147 -0.0949 -2.6893 C.2 1 noname -0.0256 34 C26 4.1100 -10.1665 -5.4755 C.2 1 noname 0.0141 35 C27 12.8276 0.8931 -2.2532 C.2 1 noname -0.0239 36 N2 15.6457 -2.0200 -3.4033 N.2 1 noname -0.1163 37 N3 14.3977 -3.6931 -3.0372 N.3 1 noname 0.0581 38 O8 3.8810 -10.5035 -6.7636 O.3 1 noname -0.2838 39 N4 16.3367 -3.1060 -3.5282 N.2 1 noname -0.0863 40 N5 15.5797 -4.1301 -3.3052 N.2 1 noname -0.1807 41 H1 4.0563 -5.4854 -0.0344 H 1 noname 0.0626 42 H2 8.5806 -4.8264 0.1605 H 1 noname 0.0658 43 H3 7.0275 -4.1594 -3.6916 H 1 noname 0.0658 44 H4 6.0084 -7.7345 0.6436 H 1 noname 0.0496 45 H5 5.7414 -5.7365 2.4736 H 1 noname 0.0294 46 H6 4.2863 -4.7344 2.2066 H 1 noname 0.0294 47 H7 4.5742 -7.1205 -1.6705 H 1 noname 0.1317 48 H8 2.9882 -7.9665 0.8236 H 1 noname 0.0283 49 H9 4.2372 -8.8906 1.7017 H 1 noname 0.0283 50 H10 2.8732 -6.5455 2.5937 H 1 noname 0.0268 51 H11 4.2993 -7.2865 3.3687 H 1 noname 0.0268 52 H12 10.7357 -4.3093 0.5716 H 1 noname 0.2182 53 H13 8.3725 -3.2852 -5.2716 H 1 noname 0.2182 54 H14 4.7811 -7.4894 -3.5805 H 1 noname 0.0631 55 H15 4.3290 -11.5216 -2.4204 H 1 noname 0.0631 56 H16 4.3670 -8.1104 -5.8646 H 1 noname 0.0650 57 H17 3.9230 -12.1246 -4.7125 H 1 noname 0.0650 58 H18 9.2664 -0.1759 -1.5592 H 1 noname 0.2182 59 H19 10.8665 1.2671 -1.6142 H 1 noname 0.0650 60 H20 14.6827 0.1850 -2.8613 H 1 noname 0.0630 61 H21 13.1476 1.8562 -2.1372 H 1 noname 0.0623 62 H22 13.6396 -4.2540 -2.8152 H 1 noname 0.1791 63 H23 3.7179 -11.4585 -6.9135 H 1 noname 0.2181 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 2 6 4 7 1 7 5 8 1 8 5 9 1 9 5 41 1 10 6 10 1 11 6 42 1 12 7 11 2 13 7 43 1 14 8 12 1 15 8 13 1 16 8 44 1 17 9 14 1 18 9 45 1 19 9 46 1 20 10 15 1 21 10 16 2 22 11 17 1 23 11 16 1 24 12 18 1 25 12 47 1 26 13 14 1 27 13 48 1 28 13 49 1 29 14 50 1 30 14 51 1 31 15 52 1 32 16 19 1 33 17 53 1 34 18 20 2 35 18 21 1 36 19 22 2 37 19 23 1 38 21 24 2 39 21 25 1 40 23 26 2 41 23 27 1 42 24 28 1 43 24 54 1 44 25 29 2 45 25 55 1 46 26 30 1 47 26 31 1 48 27 32 1 49 27 33 2 50 28 34 2 51 28 56 1 52 29 34 1 53 29 57 1 54 30 58 1 55 31 35 2 56 31 59 1 57 32 36 2 58 32 37 1 59 33 35 1 60 33 60 1 61 34 38 1 62 35 61 1 63 36 39 1 64 37 40 1 65 37 62 1 66 38 63 1 67 39 40 2 @SUBSTRUCTURE 1 noname 1