@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3212 64 67 1 SMALL USER_CHARGES @ATOM 1 O1 7.1282 -8.6287 2.1963 O.2 1 noname -0.2572 2 C1 6.3122 -7.9107 2.7603 C.2 1 noname 0.0951 3 O2 5.9202 -6.7827 2.1653 O.3 1 noname -0.2035 4 C2 5.7832 -8.2566 3.9923 C.2 1 noname 0.0284 5 C3 6.1001 -6.5657 0.7615 C.3 1 noname 0.0846 6 C4 4.7762 -7.4656 4.5863 C.2 1 noname 0.0193 7 C5 6.2191 -9.4095 4.6813 C.2 1 noname 0.0193 8 C6 5.2351 -7.5436 -0.0644 C.3 1 noname 0.0537 9 C7 5.7961 -5.0847 0.4525 C.3 1 noname -0.0233 10 C8 4.2151 -7.8155 5.8253 C.2 1 noname 0.0606 11 C9 5.6621 -9.7664 5.9213 C.2 1 noname 0.0606 12 N1 5.6110 -7.4385 -1.4352 N.3 1 noname -0.0733 13 C10 3.7281 -7.2925 0.1476 C.3 1 noname 0.0136 14 C11 4.4691 -4.5966 1.0696 C.3 1 noname -0.0381 15 O3 3.2432 -7.0305 6.3463 O.3 1 noname -0.2755 16 C12 4.6491 -8.9744 6.5043 C.2 1 noname 0.0531 17 O4 6.1170 -10.8793 6.5433 O.3 1 noname -0.2755 18 C13 5.2060 -8.2965 -2.4031 C.2 1 noname 0.0096 19 N2 3.2871 -6.1065 -0.6002 N.3 1 noname -0.3150 20 C14 3.2291 -4.8776 0.2027 C.3 1 noname -0.0046 21 C15 4.0821 -9.3173 7.7173 C.2 1 noname 0.1003 22 O5 4.4640 -9.2524 -2.0751 O.2 1 noname -0.2963 23 C16 5.6009 -8.1254 -3.7521 C.2 1 noname -0.0244 24 O6 4.1531 -8.5143 8.6383 O.2 1 noname -0.2866 25 C17 3.4241 -10.5162 7.9313 C.2 1 noname 0.0308 26 C18 5.0669 -8.9543 -4.7660 C.2 1 noname -0.0079 27 C19 6.5279 -7.1244 -4.1280 C.2 1 noname -0.0079 28 C20 3.8150 -11.3572 8.9983 C.2 1 noname 0.0429 29 C21 2.3481 -10.9172 7.1044 C.2 1 noname 0.0429 30 C22 5.4388 -8.7843 -6.1109 C.2 1 noname -0.0175 31 C23 6.9008 -6.9524 -5.4719 C.2 1 noname -0.0175 32 O7 4.8429 -11.0151 9.8103 O.3 1 noname -0.2770 33 C24 3.1460 -12.5721 9.2313 C.2 1 noname -0.0340 34 O8 1.9300 -10.1402 6.0784 O.3 1 noname -0.2770 35 C25 1.6850 -12.1351 7.3394 C.2 1 noname -0.0340 36 C26 6.3537 -7.7813 -6.4658 C.2 1 noname 0.0141 37 C27 2.0830 -12.9610 8.4024 C.2 1 noname -0.0273 38 O9 6.7017 -7.6183 -7.7617 O.3 1 noname -0.2838 39 H1 7.1490 -6.7436 0.5135 H 1 noname 0.0627 40 H2 4.4381 -6.6265 4.1113 H 1 noname 0.0658 41 H3 6.9490 -9.9984 4.2774 H 1 noname 0.0658 42 H4 5.4610 -8.5555 0.2756 H 1 noname 0.0510 43 H5 6.6000 -4.4896 0.8866 H 1 noname 0.0294 44 H6 5.7901 -4.9156 -0.6243 H 1 noname 0.0294 45 H7 6.2109 -6.7205 -1.6842 H 1 noname 0.1318 46 H8 3.1771 -8.1514 -0.2342 H 1 noname 0.0445 47 H9 3.5031 -7.1955 1.2116 H 1 noname 0.0445 48 H10 4.5350 -3.5186 1.2156 H 1 noname 0.0280 49 H11 4.3270 -5.0536 2.0486 H 1 noname 0.0280 50 H12 3.0131 -6.2465 5.8054 H 1 noname 0.2182 51 H13 6.8269 -11.3553 6.0654 H 1 noname 0.2182 52 H14 3.9690 -5.9565 -1.3452 H 1 noname 0.1222 53 H15 2.3551 -4.9245 0.8547 H 1 noname 0.0427 54 H16 3.0941 -4.0425 -0.4852 H 1 noname 0.0427 55 H17 4.3959 -9.6883 -4.5319 H 1 noname 0.0631 56 H18 6.9408 -6.5084 -3.4270 H 1 noname 0.0631 57 H19 5.0398 -9.3883 -6.8298 H 1 noname 0.0650 58 H20 7.5687 -6.2234 -5.7248 H 1 noname 0.0650 59 H21 5.0349 -11.6581 10.5243 H 1 noname 0.2182 60 H22 3.4330 -13.1740 10.0034 H 1 noname 0.0650 61 H23 1.1790 -10.5051 5.5655 H 1 noname 0.2182 62 H24 0.9110 -12.4190 6.7405 H 1 noname 0.0650 63 H25 1.5990 -13.8429 8.5725 H 1 noname 0.0624 64 H26 7.3346 -6.8893 -7.9267 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 39 1 10 6 10 1 11 6 40 1 12 7 11 2 13 7 41 1 14 8 12 1 15 8 13 1 16 8 42 1 17 9 14 1 18 9 43 1 19 9 44 1 20 10 15 1 21 10 16 2 22 11 17 1 23 11 16 1 24 12 18 1 25 12 45 1 26 13 19 1 27 13 46 1 28 13 47 1 29 14 20 1 30 14 48 1 31 14 49 1 32 15 50 1 33 16 21 1 34 17 51 1 35 18 22 2 36 18 23 1 37 19 20 1 38 19 52 1 39 20 53 1 40 20 54 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 55 1 49 27 31 2 50 27 56 1 51 28 32 1 52 28 33 1 53 29 34 1 54 29 35 2 55 30 36 2 56 30 57 1 57 31 36 1 58 31 58 1 59 32 59 1 60 33 37 2 61 33 60 1 62 34 61 1 63 35 37 1 64 35 62 1 65 36 38 1 66 37 63 1 67 38 64 1 @SUBSTRUCTURE 1 noname 1