@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3229 69 73 1 SMALL USER_CHARGES @ATOM 1 O1 6.2564 -5.9915 3.6095 O.2 1 noname -0.2572 2 C1 5.2073 -5.6554 3.0776 C.2 1 noname 0.0950 3 O2 5.2393 -5.2074 1.8237 O.3 1 noname -0.2035 4 C2 3.9853 -5.8454 3.6976 C.2 1 noname 0.0275 5 C3 6.1352 -5.7833 0.8687 C.3 1 noname 0.0846 6 C4 2.8043 -5.3353 3.1177 C.2 1 noname 0.0192 7 C5 3.8783 -6.5873 4.8926 C.2 1 noname 0.0192 8 C6 5.8392 -7.2902 0.6778 C.3 1 noname 0.0537 9 C7 6.0322 -4.9713 -0.4381 C.3 1 noname -0.0233 10 C8 1.5493 -5.5793 3.6977 C.2 1 noname 0.0598 11 C9 2.6263 -6.8372 5.4796 C.2 1 noname 0.0598 12 N1 6.8931 -7.8912 -0.0761 N.3 1 noname -0.0733 13 C10 4.4532 -7.5332 0.0438 C.3 1 noname 0.0136 14 C11 4.5781 -4.7552 -0.9020 C.3 1 noname -0.0381 15 O3 0.4453 -5.0852 3.0908 O.3 1 noname -0.2755 16 C12 1.4462 -6.3442 4.8797 C.2 1 noname 0.0529 17 O4 2.5722 -7.5632 6.6197 O.3 1 noname -0.2755 18 C13 7.0541 -9.2331 -0.2040 C.2 1 noname 0.0096 19 N2 4.4811 -7.2492 -1.3960 N.3 1 noname -0.3150 20 C14 4.0161 -5.9022 -1.7580 C.3 1 noname -0.0046 21 C15 0.2042 -6.6041 5.4277 C.2 1 noname 0.0922 22 O5 6.2240 -9.9820 0.3599 O.2 1 noname -0.2963 23 C16 8.1410 -9.7940 -0.9209 C.2 1 noname -0.0244 24 O6 -0.4748 -5.6371 5.7508 O.2 1 noname -0.2891 25 C17 -0.2998 -7.8831 5.6498 C.2 1 noname 0.0131 26 C18 8.3649 -11.1909 -0.9059 C.2 1 noname -0.0079 27 C19 9.0319 -8.9850 -1.6669 C.2 1 noname -0.0079 28 C20 -0.1138 -8.9470 4.7328 C.2 1 noname 0.0485 29 C21 -1.0388 -8.1270 6.8278 C.2 1 noname -0.0057 30 C22 9.4439 -11.7609 -1.6048 C.2 1 noname -0.0175 31 C23 10.1098 -9.5530 -2.3668 C.2 1 noname -0.0175 32 O7 0.5860 -8.7220 3.5909 O.3 1 noname -0.2750 33 C24 -0.6629 -10.2269 4.9879 C.2 1 noname -0.0097 34 C25 -1.5768 -9.3940 7.0988 C.2 1 noname -0.0474 35 C26 10.3178 -10.9419 -2.3368 C.2 1 noname 0.0141 36 C27 -1.3959 -10.4499 6.1879 C.2 1 noname -0.0198 37 C28 -0.5059 -11.2949 4.0769 C.2 1 noname -0.0356 38 O8 11.3517 -11.4978 -3.0057 O.3 1 noname -0.2838 39 C29 -1.9399 -11.7238 6.4549 C.2 1 noname -0.0426 40 C30 -1.0579 -12.5578 4.3490 C.2 1 noname -0.0544 41 C31 -1.7700 -12.7737 5.5380 C.2 1 noname -0.0561 42 H1 7.1552 -5.6803 1.2438 H 1 noname 0.0627 43 H2 2.8523 -4.7943 2.2538 H 1 noname 0.0658 44 H3 4.7182 -6.9652 5.3337 H 1 noname 0.0658 45 H4 5.8341 -7.7512 1.6668 H 1 noname 0.0510 46 H5 6.4701 -3.9903 -0.2470 H 1 noname 0.0294 47 H6 6.6091 -5.4513 -1.2290 H 1 noname 0.0294 48 H7 7.5550 -7.3091 -0.4770 H 1 noname 0.1318 49 H8 4.1951 -8.5841 0.1679 H 1 noname 0.0445 50 H9 3.6881 -6.9402 0.5499 H 1 noname 0.0445 51 H10 4.5401 -3.8442 -1.5020 H 1 noname 0.0280 52 H11 3.9311 -4.6062 -0.0380 H 1 noname 0.0280 53 H12 0.6232 -4.5482 2.2908 H 1 noname 0.2182 54 H13 3.4422 -7.8721 6.9487 H 1 noname 0.2182 55 H14 5.4541 -7.3311 -1.6929 H 1 noname 0.1222 56 H15 2.9271 -5.8781 -1.6929 H 1 noname 0.0427 57 H16 4.2990 -5.7251 -2.7969 H 1 noname 0.0427 58 H17 7.7429 -11.8079 -0.3809 H 1 noname 0.0631 59 H18 8.8999 -7.9740 -1.7118 H 1 noname 0.0631 60 H19 -1.1878 -7.3750 7.5028 H 1 noname 0.0631 61 H20 9.5888 -12.7708 -1.5828 H 1 noname 0.0650 62 H21 10.7438 -8.9549 -2.8977 H 1 noname 0.0650 63 H22 0.7070 -9.5009 3.0129 H 1 noname 0.2182 64 H23 -2.1088 -9.5369 7.9598 H 1 noname 0.0629 65 H24 0.0040 -11.1639 3.2040 H 1 noname 0.0630 66 H25 11.9146 -10.8617 -3.4956 H 1 noname 0.2181 67 H26 -2.4670 -11.8948 7.3139 H 1 noname 0.0629 68 H27 -0.9370 -13.3197 3.6811 H 1 noname 0.0622 69 H28 -2.1650 -13.6937 5.7350 H 1 noname 0.0622 @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 42 1 10 6 10 1 11 6 43 1 12 7 11 2 13 7 44 1 14 8 12 1 15 8 13 1 16 8 45 1 17 9 14 1 18 9 46 1 19 9 47 1 20 10 15 1 21 10 16 2 22 11 17 1 23 11 16 1 24 12 18 1 25 12 48 1 26 13 19 1 27 13 49 1 28 13 50 1 29 14 20 1 30 14 51 1 31 14 52 1 32 15 53 1 33 16 21 1 34 17 54 1 35 18 22 2 36 18 23 1 37 19 20 1 38 19 55 1 39 20 56 1 40 20 57 1 41 21 24 2 42 21 25 1 43 23 26 2 44 23 27 1 45 25 28 2 46 25 29 1 47 26 30 1 48 26 58 1 49 27 31 2 50 27 59 1 51 28 32 1 52 28 33 1 53 29 34 2 54 29 60 1 55 30 35 2 56 30 61 1 57 31 35 1 58 31 62 1 59 32 63 1 60 33 36 1 61 33 37 2 62 34 36 1 63 34 64 1 64 35 38 1 65 36 39 2 66 37 40 1 67 37 65 1 68 38 66 1 69 39 41 1 70 39 67 1 71 40 41 2 72 40 68 1 73 41 69 1 @SUBSTRUCTURE 1 noname 1