@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3242 61 65 1 SMALL USER_CHARGES @ATOM 1 O1 16.9147 -5.3524 -0.3503 O.2 1 noname -0.2830 2 C1 15.7147 -5.6964 -0.4533 C.2 1 noname 0.0618 3 N1 14.7737 -4.9953 0.2197 N.3 1 noname 0.0653 4 C2 15.2957 -6.8103 -1.2172 C.2 1 noname 0.0220 5 N2 13.5297 -5.2633 0.1227 N.2 1 noname -0.2526 6 C3 13.9086 -7.1422 -1.2462 C.2 1 noname 0.0391 7 C4 16.2416 -7.5962 -1.9082 C.2 1 noname -0.0206 8 C5 12.9926 -6.2402 -0.5861 C.2 1 noname 0.0497 9 C6 13.5446 -8.3752 -1.8551 C.2 1 noname 0.0367 10 C7 15.8366 -8.7512 -2.5891 C.2 1 noname -0.0302 11 C8 11.5656 -6.2142 -0.6681 C.2 1 noname 0.0438 12 O2 12.3156 -8.9301 -1.7501 O.3 1 noname -0.2795 13 C9 14.4946 -9.1491 -2.5431 C.2 1 noname -0.0072 14 C10 10.7876 -5.8322 0.4548 C.2 1 noname 0.0471 15 C11 10.8746 -6.4701 -1.8801 C.2 1 noname 0.0471 16 O3 11.3576 -5.5562 1.6529 O.3 1 noname -0.2778 17 C12 9.3856 -5.7801 0.3869 C.2 1 noname 0.0155 18 O4 11.5325 -6.6951 -3.0410 O.3 1 noname -0.2778 19 C13 9.4716 -6.4261 -1.9410 C.2 1 noname 0.0155 20 C14 8.7046 -6.0881 -0.8069 C.2 1 noname 0.0194 21 C15 7.2935 -6.0580 -0.8599 C.2 1 noname 0.0934 22 O5 6.6895 -6.3480 -1.9198 O.2 1 noname -0.2574 23 O6 6.5715 -5.7280 0.2491 O.3 1 noname -0.2036 24 C16 5.1775 -6.0419 0.3211 C.3 1 noname 0.0834 25 C17 4.9214 -7.5339 0.5701 C.3 1 noname 0.0413 26 C18 4.5384 -5.3809 1.5451 C.3 1 noname -0.0245 27 N3 5.0894 -8.2948 -0.6167 N.3 1 noname -0.0742 28 C19 3.4884 -7.5618 1.1172 C.3 1 noname -0.0347 29 C20 3.3124 -6.2408 1.8802 C.3 1 noname -0.0492 30 C21 5.0014 -9.6448 -0.6607 C.2 1 noname 0.0093 31 O7 4.7133 -10.2607 0.3923 O.2 1 noname -0.2963 32 C22 5.2483 -10.3537 -1.8606 C.2 1 noname -0.0244 33 C23 5.9003 -9.7396 -2.9545 C.2 1 noname -0.0079 34 C24 4.8553 -11.7066 -1.9876 C.2 1 noname -0.0079 35 C25 6.1462 -10.4526 -4.1405 C.2 1 noname -0.0175 36 C26 5.1042 -12.4216 -3.1715 C.2 1 noname -0.0175 37 C27 5.7492 -11.7946 -4.2505 C.2 1 noname 0.0141 38 O8 5.9912 -12.4755 -5.3914 O.3 1 noname -0.2838 39 H1 15.0536 -4.2473 0.7697 H 1 noname 0.1594 40 H2 17.2306 -7.3402 -1.9061 H 1 noname 0.0630 41 H3 16.5225 -9.3191 -3.0861 H 1 noname 0.0623 42 H4 11.7125 -8.4931 -1.1181 H 1 noname 0.2182 43 H5 14.2115 -10.0210 -2.9921 H 1 noname 0.0650 44 H6 10.7285 -5.3121 2.3629 H 1 noname 0.2182 45 H7 8.8596 -5.5221 1.2239 H 1 noname 0.0658 46 H8 10.9585 -6.8710 -3.8149 H 1 noname 0.2182 47 H9 9.0085 -6.6270 -2.8290 H 1 noname 0.0658 48 H10 4.6474 -5.7079 -0.5738 H 1 noname 0.0626 49 H11 5.6104 -7.8849 1.3422 H 1 noname 0.0496 50 H12 5.2384 -5.4028 2.3812 H 1 noname 0.0294 51 H13 4.2524 -4.3508 1.3282 H 1 noname 0.0294 52 H14 5.3184 -7.8208 -1.4317 H 1 noname 0.1317 53 H15 2.7754 -7.6028 0.2922 H 1 noname 0.0283 54 H16 3.3404 -8.4178 1.7762 H 1 noname 0.0283 55 H17 3.2664 -6.4238 2.9542 H 1 noname 0.0268 56 H18 2.3994 -5.7428 1.5522 H 1 noname 0.0268 57 H19 6.2082 -8.7676 -2.8965 H 1 noname 0.0631 58 H20 4.3832 -12.1806 -1.2155 H 1 noname 0.0631 59 H21 6.6172 -9.9945 -4.9214 H 1 noname 0.0650 60 H22 4.8152 -13.3976 -3.2455 H 1 noname 0.0650 61 H23 5.6851 -13.4064 -5.3843 H 1 noname 0.2181 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 39 1 6 4 6 2 7 4 7 1 8 5 8 2 9 6 9 1 10 6 8 1 11 7 10 2 12 7 40 1 13 8 11 1 14 9 12 1 15 9 13 2 16 10 13 1 17 10 41 1 18 11 14 2 19 11 15 1 20 12 42 1 21 13 43 1 22 14 16 1 23 14 17 1 24 15 18 1 25 15 19 2 26 16 44 1 27 17 20 2 28 17 45 1 29 18 46 1 30 19 20 1 31 19 47 1 32 20 21 1 33 21 22 2 34 21 23 1 35 23 24 1 36 24 25 1 37 24 26 1 38 24 48 1 39 25 27 1 40 25 28 1 41 25 49 1 42 26 29 1 43 26 50 1 44 26 51 1 45 27 30 1 46 27 52 1 47 28 29 1 48 28 53 1 49 28 54 1 50 29 55 1 51 29 56 1 52 30 31 2 53 30 32 1 54 32 33 2 55 32 34 1 56 33 35 1 57 33 57 1 58 34 36 2 59 34 58 1 60 35 37 2 61 35 59 1 62 36 37 1 63 36 60 1 64 37 38 1 65 38 61 1 @SUBSTRUCTURE 1 noname 1