@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3234 65 68 1 SMALL USER_CHARGES @ATOM 1 O1 6.1203 -3.4066 -0.6981 O.2 1 noname -0.2572 2 C1 6.4223 -4.4236 -1.3101 C.2 1 noname 0.0951 3 O2 6.1192 -5.6156 -0.7910 O.3 1 noname -0.2035 4 C2 7.0593 -4.3496 -2.5380 C.2 1 noname 0.0284 5 C3 5.3932 -5.7196 0.4370 C.3 1 noname 0.0834 6 C4 7.2072 -5.4996 -3.3420 C.2 1 noname 0.0193 7 C5 7.5742 -3.1275 -3.0220 C.2 1 noname 0.0193 8 C6 5.0182 -7.1826 0.7210 C.3 1 noname 0.0413 9 C7 6.2352 -5.2726 1.6451 C.3 1 noname -0.0245 10 C8 7.8402 -5.4325 -4.5950 C.2 1 noname 0.0607 11 C9 8.2092 -3.0525 -4.2740 C.2 1 noname 0.0607 12 N1 3.7941 -7.5856 0.1190 N.3 1 noname -0.0742 13 C10 4.8991 -7.2216 2.2461 C.3 1 noname -0.0347 14 C11 6.0561 -6.3446 2.7281 C.3 1 noname -0.0492 15 O3 7.9621 -6.5665 -5.3250 O.3 1 noname -0.2755 16 C12 8.3421 -4.2045 -5.0770 C.2 1 noname 0.0531 17 O4 8.6762 -1.8554 -4.6990 O.3 1 noname -0.2755 18 C13 3.6330 -7.7725 -1.2139 C.2 1 noname 0.0093 19 C14 8.9551 -4.1234 -6.3130 C.2 1 noname 0.1009 20 O5 4.6210 -7.5975 -1.9648 O.2 1 noname -0.2963 21 C15 2.3859 -8.1725 -1.7568 C.2 1 noname -0.0244 22 O6 10.1181 -3.7494 -6.3689 O.2 1 noname -0.2865 23 C16 8.3080 -4.4524 -7.4910 C.2 1 noname 0.0339 24 C17 1.2578 -8.3895 -0.9318 C.2 1 noname -0.0079 25 C18 2.2388 -8.3665 -3.1508 C.2 1 noname -0.0079 26 C19 8.7930 -5.5114 -8.2929 C.2 1 noname 0.0450 27 C20 7.1610 -3.7353 -7.9009 C.2 1 noname 0.0437 28 C21 0.0258 -8.7855 -1.4798 C.2 1 noname -0.0175 29 C22 1.0068 -8.7614 -3.7008 C.2 1 noname -0.0175 30 O7 9.9010 -6.1913 -7.8639 O.3 1 noname -0.2587 31 C23 8.1220 -5.8383 -9.4919 C.2 1 noname -0.0311 32 O8 6.6779 -2.7122 -7.1568 O.3 1 noname -0.2770 33 C24 6.5029 -4.0713 -9.0959 C.2 1 noname -0.0323 34 C25 -0.1012 -8.9704 -2.8658 C.2 1 noname 0.0141 35 C26 10.4259 -7.3394 -8.5398 C.3 1 noname 0.1390 36 C27 6.9829 -5.1223 -9.8909 C.2 1 noname -0.0267 37 O9 -1.2893 -9.3494 -3.3877 O.3 1 noname -0.2838 38 C28 11.5879 -7.8103 -7.8438 C.2 1 noname 0.1487 39 O10 11.6169 -8.9333 -7.3667 O.2 1 noname -0.2461 40 O11 12.6559 -7.0433 -7.7377 O.3 1 noname -0.2113 41 H1 4.4811 -5.1206 0.3910 H 1 noname 0.0626 42 H2 6.8472 -6.3986 -3.0179 H 1 noname 0.0658 43 H3 7.4842 -2.2794 -2.4599 H 1 noname 0.0658 44 H4 5.8341 -7.8426 0.4141 H 1 noname 0.0496 45 H5 7.2882 -5.1965 1.3721 H 1 noname 0.0294 46 H6 5.8791 -4.3065 2.0041 H 1 noname 0.0294 47 H7 3.0380 -7.7515 0.7001 H 1 noname 0.1317 48 H8 3.9510 -6.7805 2.5622 H 1 noname 0.0283 49 H9 4.9871 -8.2386 2.6271 H 1 noname 0.0283 50 H10 6.9631 -6.9465 2.8002 H 1 noname 0.0268 51 H11 5.8291 -5.8955 3.6952 H 1 noname 0.0268 52 H12 7.5951 -7.3695 -4.8989 H 1 noname 0.2182 53 H13 8.5451 -1.1163 -4.0689 H 1 noname 0.2182 54 H14 1.3198 -8.2615 0.0792 H 1 noname 0.0631 55 H15 3.0308 -8.2194 -3.7788 H 1 noname 0.0631 56 H16 -0.7782 -8.9364 -0.8697 H 1 noname 0.0650 57 H17 0.9207 -8.8954 -4.7088 H 1 noname 0.0650 58 H18 8.4589 -6.6003 -10.0789 H 1 noname 0.0650 59 H19 5.8828 -2.2742 -7.5268 H 1 noname 0.2182 60 H20 5.6748 -3.5512 -9.3889 H 1 noname 0.0650 61 H21 9.6719 -8.1283 -8.5688 H 1 noname 0.0682 62 H22 10.7149 -7.0763 -9.5588 H 1 noname 0.0682 63 H23 6.5058 -5.3652 -10.7599 H 1 noname 0.0624 64 H24 -1.2923 -9.4523 -4.3617 H 1 noname 0.2181 65 H25 13.3899 -7.4582 -7.2416 H 1 noname 0.2213 @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 35 1 55 31 36 2 56 31 58 1 57 32 59 1 58 33 36 1 59 33 60 1 60 34 37 1 61 35 38 1 62 35 61 1 63 35 62 1 64 36 63 1 65 37 64 1 66 38 39 2 67 38 40 1 68 40 65 1 @SUBSTRUCTURE 1 noname 1