@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=4099 45 48 1 SMALL USER_CHARGES @ATOM 1 O1 6.8771 -3.5226 0.6158 O.3 1 noname -0.2695 2 C1 7.3610 -4.7706 0.4308 C.2 1 noname 0.0298 3 C2 6.4630 -5.8526 0.3139 C.2 1 noname 0.0418 4 C3 8.7460 -5.0225 0.3559 C.2 1 noname -0.0458 5 O2 5.1308 -5.6255 0.3830 O.3 1 noname -0.2731 6 C4 6.9429 -7.1665 0.1269 C.2 1 noname -0.0149 7 N1 9.8041 -4.1805 0.4389 N.3 1 noname -0.0560 8 C5 9.2070 -6.3305 0.1739 C.2 1 noname -0.0303 9 C6 8.3269 -7.4185 0.0560 C.2 1 noname -0.0407 10 C7 10.9310 -4.9205 0.3140 C.2 1 noname -0.0830 11 C8 9.7470 -2.7644 0.6230 C.3 1 noname -0.0571 12 C9 10.5920 -6.2655 0.1469 C.2 1 noname -0.0296 13 C10 12.2831 -4.5304 0.3191 C.2 1 noname -0.0076 14 C11 9.3920 -2.0593 -0.6969 C.3 1 noname -0.0329 15 C12 11.5690 -7.2625 -0.0089 C.2 1 noname -0.0019 16 C13 13.2780 -5.5164 0.1621 C.2 1 noname 0.0337 17 C14 9.3229 -0.5362 -0.4819 C.3 1 noname 0.0062 18 C15 12.9240 -6.8744 0.0000 C.2 1 noname 0.0305 19 O3 14.5800 -5.1564 0.1652 O.3 1 noname -0.2745 20 C16 9.0258 0.1868 -1.7349 C.2 1 noname -0.0579 21 O4 13.8940 -7.8054 -0.1468 O.3 1 noname -0.2754 22 C17 9.9778 1.0569 -2.3058 C.2 1 noname -0.0651 23 C18 7.7787 0.0208 -2.3699 C.2 1 noname -0.0651 24 C19 9.6878 1.7460 -3.4959 C.2 1 noname -0.0635 25 C20 7.4876 0.7099 -3.5599 C.2 1 noname -0.0635 26 C21 8.4427 1.5730 -4.1238 C.2 1 noname -0.0695 27 H1 5.8980 -3.4825 0.6559 H 1 noname 0.2183 28 H2 4.5758 -6.4285 0.2940 H 1 noname 0.2183 29 H3 6.2848 -7.9415 0.0440 H 1 noname 0.0651 30 H4 8.6769 -8.3675 -0.0759 H 1 noname 0.0630 31 H5 9.0040 -2.5193 1.3841 H 1 noname 0.0472 32 H6 10.7090 -2.3813 0.9671 H 1 noname 0.0472 33 H7 12.5440 -3.5513 0.4321 H 1 noname 0.0671 34 H8 10.1589 -2.2903 -1.4379 H 1 noname 0.0286 35 H9 8.4289 -2.4263 -1.0559 H 1 noname 0.0286 36 H10 11.3069 -8.2415 -0.1289 H 1 noname 0.0658 37 H11 8.5458 -0.3131 0.2511 H 1 noname 0.0316 38 H12 10.2809 -0.2061 -0.0728 H 1 noname 0.0316 39 H13 15.1960 -5.9114 0.0472 H 1 noname 0.2183 40 H14 13.5659 -8.7234 -0.2478 H 1 noname 0.2183 41 H15 10.8848 1.1889 -1.8568 H 1 noname 0.0625 42 H16 7.0776 -0.6010 -1.9658 H 1 noname 0.0625 43 H17 10.3817 2.3730 -3.9038 H 1 noname 0.0622 44 H18 6.5826 0.5850 -4.0148 H 1 noname 0.0622 45 H19 8.2326 2.0741 -4.9878 H 1 noname 0.0622 @BOND 1 1 2 1 2 1 27 1 3 2 3 2 4 2 4 1 5 3 5 1 6 3 6 1 7 4 7 1 8 4 8 2 9 5 28 1 10 6 9 2 11 6 29 1 12 7 10 1 13 7 11 1 14 8 12 1 15 8 9 1 16 9 30 1 17 10 13 1 18 10 12 2 19 11 14 1 20 11 31 1 21 11 32 1 22 12 15 1 23 13 16 2 24 13 33 1 25 14 17 1 26 14 34 1 27 14 35 1 28 15 18 2 29 15 36 1 30 16 19 1 31 16 18 1 32 17 20 1 33 17 37 1 34 17 38 1 35 18 21 1 36 19 39 1 37 20 22 2 38 20 23 1 39 21 40 1 40 22 24 1 41 22 41 1 42 23 25 2 43 23 42 1 44 24 26 2 45 24 43 1 46 25 26 1 47 25 44 1 48 26 45 1 @SUBSTRUCTURE 1 noname 1