@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50448095 58 62 1 SMALL USER_CHARGES @ATOM 1 S1 6.3742 -23.6000 -4.6008 S 1 noname -0.0834 2 O1 5.6142 -24.9289 -4.1687 O.2 1 noname -0.1924 3 O2 7.9581 -23.4640 -4.5767 O.2 1 noname -0.1924 4 N1 5.8332 -22.3900 -3.5607 N.3 1 noname 0.0896 5 C1 5.8512 -23.1250 -6.1876 C.2 1 noname 0.0614 6 C2 5.9031 -22.4730 -2.2147 C.2 1 noname 0.0077 7 C3 6.1791 -21.8540 -6.6986 C.2 1 noname 0.1045 8 C4 5.0961 -24.0149 -6.9746 C.2 1 noname 0.0437 9 C5 5.2361 -21.5020 -1.4447 C.2 1 noname 0.0126 10 C6 6.6290 -23.4918 -1.5677 C.2 1 noname -0.0225 11 F1 6.8720 -21.0150 -5.9826 F 1 noname -0.1491 12 C7 5.7541 -21.4780 -7.9855 C.2 1 noname 0.0636 13 C8 4.6711 -23.6409 -8.2605 C.2 1 noname 0.0109 14 O3 4.5330 -20.4989 -2.0347 O.3 1 noname -0.2725 15 C9 5.3050 -21.5529 -0.0437 C.2 1 noname -0.0251 16 C10 6.7010 -23.5718 -0.1547 C.2 1 noname -0.0501 17 C11 4.9990 -22.3709 -8.7674 C.2 1 noname 0.0640 18 C12 3.2190 -20.7909 -2.5166 C.3 1 noname 0.0424 19 C13 6.0239 -22.5778 0.5912 C.2 1 noname -0.0502 20 C14 7.4299 -24.6197 0.4902 C.2 1 noname -0.0207 21 F2 4.6040 -22.0219 -9.9584 F 1 noname -0.1601 22 C15 8.0829 -24.4067 1.7292 C.2 1 noname 0.0130 23 C16 7.5209 -25.9106 -0.0866 C.2 1 noname -0.0134 24 C17 8.7948 -25.4416 2.3722 C.2 1 noname 0.0352 25 C18 8.2318 -26.9455 0.5423 C.2 1 noname 0.0012 26 C19 9.4588 -25.2845 3.6152 C.2 1 noname 0.1136 27 C20 8.8678 -26.7165 1.7713 C.2 1 noname 0.0450 28 O4 9.4217 -24.1715 4.1922 O.2 1 noname -0.2690 29 N2 10.1297 -26.3535 4.1773 N.3 1 noname -0.1067 30 N3 9.5317 -27.7004 2.3623 N.2 1 noname -0.2057 31 C21 10.1496 -27.5644 3.5153 C.2 1 noname -0.0199 32 C22 10.7616 -26.2184 5.3783 C.2 1 noname -0.0156 33 N4 10.7816 -28.6503 3.9954 N.3 1 noname -0.1109 34 C23 12.1055 -25.7954 5.4343 C.2 1 noname -0.0260 35 C24 10.0756 -26.5044 6.5763 C.2 1 noname -0.0260 36 C25 12.7545 -25.6604 6.6743 C.2 1 noname -0.0514 37 C26 10.7245 -26.3703 7.8153 C.2 1 noname -0.0514 38 C27 12.0644 -25.9483 7.8643 C.2 1 noname -0.0544 39 H1 5.4391 -21.5950 -3.9507 H 1 noname 0.1507 40 H2 4.8571 -24.9388 -6.6115 H 1 noname 0.0641 41 H3 7.1240 -24.1778 -2.1376 H 1 noname 0.0647 42 H4 5.9930 -20.5559 -8.3534 H 1 noname 0.0684 43 H5 4.1241 -24.2928 -8.8244 H 1 noname 0.0653 44 H6 4.8250 -20.8469 0.5152 H 1 noname 0.0650 45 H7 2.5790 -21.1138 -1.6946 H 1 noname 0.0535 46 H8 3.2520 -21.5708 -3.2785 H 1 noname 0.0535 47 H9 2.7970 -19.8869 -2.9575 H 1 noname 0.0535 48 H10 6.0369 -22.5967 1.6122 H 1 noname 0.0630 49 H11 8.0508 -23.4857 2.1702 H 1 noname 0.0637 50 H12 7.0569 -26.1156 -0.9725 H 1 noname 0.0629 51 H13 8.2787 -27.8664 0.1044 H 1 noname 0.0645 52 H14 11.2525 -28.6053 4.8414 H 1 noname 0.1268 53 H15 10.7645 -29.4782 3.4915 H 1 noname 0.1268 54 H16 12.6105 -25.5843 4.5734 H 1 noname 0.0639 55 H17 9.1016 -26.8113 6.5473 H 1 noname 0.0639 56 H18 13.7264 -25.3543 6.7103 H 1 noname 0.0623 57 H19 10.2235 -26.5792 8.6793 H 1 noname 0.0623 58 H20 12.5363 -25.8512 8.7633 H 1 noname 0.0622 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 4 39 1 7 5 7 2 8 5 8 1 9 6 9 2 10 6 10 1 11 7 11 1 12 7 12 1 13 8 13 2 14 8 40 1 15 9 14 1 16 9 15 1 17 10 16 2 18 10 41 1 19 12 17 2 20 12 42 1 21 13 17 1 22 13 43 1 23 14 18 1 24 15 19 2 25 15 44 1 26 16 20 1 27 16 19 1 28 17 21 1 29 18 45 1 30 18 46 1 31 18 47 1 32 19 48 1 33 20 22 2 34 20 23 1 35 22 24 1 36 22 49 1 37 23 25 2 38 23 50 1 39 24 26 1 40 24 27 2 41 25 27 1 42 25 51 1 43 26 28 2 44 26 29 1 45 27 30 1 46 29 31 1 47 29 32 1 48 30 31 2 49 31 33 1 50 32 34 2 51 32 35 1 52 33 52 1 53 33 53 1 54 34 36 1 55 34 54 1 56 35 37 2 57 35 55 1 58 36 38 2 59 36 56 1 60 37 38 1 61 37 57 1 62 38 58 1 @SUBSTRUCTURE 1 noname 1