@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50442881 57 61 1 SMALL USER_CHARGES @ATOM 1 O1 1.3247 -2.8275 1.3247 O.2 1 noname -0.2745 2 C1 0.2536 -2.2614 1.1607 C.2 1 noname 0.1810 3 C2 0.2225 -0.8153 1.0888 C.3 1 noname 0.1506 4 C3 -0.9034 -3.0634 0.8288 C.3 1 noname 0.1454 5 O2 -1.0675 -0.2723 1.4178 O.3 1 noname -0.2572 6 C4 0.6905 -0.3173 -0.2291 C.2 1 noname -0.0404 7 O3 -0.6974 -3.6314 -0.4601 O.3 1 noname -0.3801 8 C5 -2.1875 -2.3303 0.8489 C.2 1 noname 0.0045 9 C6 -2.2186 -0.9523 1.1519 C.2 1 noname 0.0321 10 C7 -0.0455 -0.5622 -1.4091 C.2 1 noname -0.0063 11 C8 1.8915 0.4177 -0.3211 C.2 1 noname -0.0477 12 C9 -3.3976 -3.0023 0.5749 C.2 1 noname 0.0304 13 C10 -3.4426 -0.2622 1.1999 C.2 1 noname -0.0105 14 C11 0.4084 -0.0872 -2.6501 C.2 1 noname 0.0312 15 C12 2.3565 0.8858 -1.5621 C.2 1 noname -0.0168 16 O4 -3.3986 -4.3163 0.2569 O.3 1 noname -0.2794 17 C13 -4.6197 -2.3102 0.6209 C.2 1 noname -0.0117 18 C14 -4.6437 -0.9412 0.9339 C.2 1 noname 0.0175 19 O5 -0.3175 -0.3361 -3.7770 O.3 1 noname -0.2568 20 C15 1.6214 0.6248 -2.7300 C.2 1 noname 0.0280 21 O6 -5.8228 -0.2831 0.9750 O.3 1 noname -0.2826 22 C16 -0.0126 0.3849 -4.9820 C.3 1 noname 0.1184 23 O7 2.0733 1.0719 -3.9360 O.3 1 noname -0.2587 24 C17 -0.6706 -0.2960 -6.1170 C.2 1 noname -0.0444 25 C18 1.5273 0.5039 -5.1360 C.3 1 noname 0.1182 26 C19 -0.3946 -1.6511 -6.3920 C.2 1 noname -0.0098 27 C20 -1.5807 0.3979 -6.9390 C.2 1 noname -0.0508 28 C21 1.9443 1.4040 -6.3120 C.3 1 noname 0.0729 29 C22 -1.0107 -2.3131 -7.4760 C.2 1 noname 0.0271 30 C23 -2.1968 -0.2500 -8.0220 C.2 1 noname -0.0203 31 O8 1.6733 0.7740 -7.5570 O.3 1 noname -0.3934 32 O9 -0.7837 -3.6241 -7.7880 O.3 1 noname -0.2672 33 C24 -1.9118 -1.6000 -8.2880 C.2 1 noname 0.0243 34 C25 0.1071 -4.4510 -7.0339 C.3 1 noname 0.0424 35 O10 -2.5139 -2.2129 -9.3320 O.3 1 noname -0.2760 36 H1 0.9005 -0.4513 1.8639 H 1 noname 0.0745 37 H2 -0.9614 -3.8754 1.5548 H 1 noname 0.0738 38 H3 0.1574 -4.1033 -0.5521 H 1 noname 0.2115 39 H4 -0.9185 -1.0872 -1.3700 H 1 noname 0.0655 40 H5 2.4385 0.6088 0.5199 H 1 noname 0.0627 41 H6 -3.4567 0.7318 1.4249 H 1 noname 0.0677 42 H7 3.2295 1.4109 -1.6150 H 1 noname 0.0651 43 H8 -2.5047 -4.7032 0.1400 H 1 noname 0.2182 44 H9 -5.4918 -2.8032 0.4250 H 1 noname 0.0677 45 H10 -5.7519 0.6699 1.1940 H 1 noname 0.2181 46 H11 -0.4096 1.3979 -4.8730 H 1 noname 0.0689 47 H12 1.9623 -0.4880 -5.2760 H 1 noname 0.0664 48 H13 0.2592 -2.1560 -5.7949 H 1 noname 0.0655 49 H14 -1.7937 1.3790 -6.7540 H 1 noname 0.0627 50 H15 1.4082 2.3521 -6.2570 H 1 noname 0.0592 51 H16 3.0153 1.5981 -6.2479 H 1 noname 0.0592 52 H17 -2.8508 0.2600 -8.6160 H 1 noname 0.0651 53 H18 1.9292 1.3021 -8.3420 H 1 noname 0.2101 54 H19 0.1141 -5.4510 -7.4699 H 1 noname 0.0535 55 H20 1.1192 -4.0450 -7.0679 H 1 noname 0.0535 56 H21 -0.2268 -4.5210 -5.9979 H 1 noname 0.0535 57 H22 -2.2589 -3.1539 -9.4369 H 1 noname 0.2183 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 3 36 1 7 4 7 1 8 4 8 1 9 4 37 1 10 5 9 1 11 6 10 2 12 6 11 1 13 7 38 1 14 8 12 1 15 8 9 2 16 9 13 1 17 10 14 1 18 10 39 1 19 11 15 2 20 11 40 1 21 12 16 1 22 12 17 2 23 13 18 2 24 13 41 1 25 14 19 1 26 14 20 2 27 15 20 1 28 15 42 1 29 16 43 1 30 17 18 1 31 17 44 1 32 18 21 1 33 19 22 1 34 20 23 1 35 21 45 1 36 22 24 1 37 22 25 1 38 22 46 1 39 23 25 1 40 24 26 2 41 24 27 1 42 25 28 1 43 25 47 1 44 26 29 1 45 26 48 1 46 27 30 2 47 27 49 1 48 28 31 1 49 28 50 1 50 28 51 1 51 29 32 1 52 29 33 2 53 30 33 1 54 30 52 1 55 31 53 1 56 32 34 1 57 33 35 1 58 34 54 1 59 34 55 1 60 34 56 1 61 35 57 1 @SUBSTRUCTURE 1 noname 1