@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50445249 39 42 1 SMALL USER_CHARGES @ATOM 1 O1 9.2986 -3.1512 -2.1000 O.3 1 noname -0.2771 2 C1 9.6856 -4.3293 -1.5280 C.2 1 noname 0.0025 3 C2 9.1306 -3.0002 -3.5121 C.3 1 noname 0.0423 4 C3 9.8416 -4.3452 -0.1318 C.2 1 noname -0.0259 5 C4 9.9326 -5.5123 -2.2529 C.2 1 noname -0.0259 6 C5 10.2395 -5.5192 0.5301 C.2 1 noname -0.0358 7 C6 10.3296 -6.6853 -1.5898 C.2 1 noname -0.0358 8 C7 10.4925 -6.7142 -0.1838 C.2 1 noname -0.0511 9 C8 10.8995 -7.9052 0.4902 C.2 1 noname -0.0367 10 C9 10.5074 -9.1893 0.0282 C.2 1 noname 0.0053 11 C10 11.7155 -7.8541 1.6493 C.2 1 noname -0.0179 12 N1 10.9014 -10.3243 0.6643 N.2 1 noname -0.2515 13 C11 12.0935 -9.0432 2.2984 C.2 1 noname -0.0020 14 C12 11.6784 -10.2602 1.7684 C.2 1 noname 0.0604 15 C13 12.8794 -9.3151 3.4245 C.2 1 noname -0.0150 16 N2 12.1793 -11.2512 2.5135 N.3 1 noname -0.0443 17 C14 13.5254 -8.4170 4.3156 C.2 1 noname -0.0389 18 C15 12.9084 -10.7131 3.5056 C.2 1 noname -0.1069 19 C16 12.9693 -7.1540 4.6236 C.2 1 noname -0.0433 20 C17 14.7415 -8.7810 4.9417 C.2 1 noname -0.0433 21 C18 13.6153 -6.2759 5.5117 C.2 1 noname -0.0563 22 C19 15.3884 -7.9049 5.8298 C.2 1 noname -0.0563 23 C20 14.8264 -6.6498 6.1138 C.2 1 noname -0.0567 24 H1 8.8235 -1.9761 -3.7220 H 1 noname 0.0535 25 H2 10.0706 -3.2001 -4.0291 H 1 noname 0.0535 26 H3 8.3585 -3.6812 -3.8760 H 1 noname 0.0535 27 H4 9.6635 -3.4971 0.4071 H 1 noname 0.0650 28 H5 9.8275 -5.5242 -3.2679 H 1 noname 0.0650 29 H6 10.3305 -5.4932 1.5472 H 1 noname 0.0630 30 H7 10.5105 -7.5193 -2.1498 H 1 noname 0.0630 31 H8 9.9113 -9.2822 -0.7957 H 1 noname 0.0846 32 H9 12.0504 -6.9591 2.0044 H 1 noname 0.0637 33 H10 12.0423 -12.1982 2.3586 H 1 noname 0.1537 34 H11 13.3984 -11.2531 4.2196 H 1 noname 0.0796 35 H12 12.0773 -6.8659 4.2226 H 1 noname 0.0629 36 H13 15.1734 -9.6850 4.7477 H 1 noname 0.0629 37 H14 13.2002 -5.3678 5.7238 H 1 noname 0.0622 38 H15 16.2674 -8.1799 6.2678 H 1 noname 0.0622 39 H16 15.2954 -6.0138 6.7589 H 1 noname 0.0622 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 24 1 6 3 25 1 7 3 26 1 8 4 6 1 9 4 27 1 10 5 7 2 11 5 28 1 12 6 8 2 13 6 29 1 14 7 8 1 15 7 30 1 16 8 9 1 17 9 10 2 18 9 11 1 19 10 12 1 20 10 31 1 21 11 13 2 22 11 32 1 23 12 14 2 24 13 15 1 25 13 14 1 26 14 16 1 27 15 17 1 28 15 18 2 29 16 18 1 30 16 33 1 31 17 19 2 32 17 20 1 33 18 34 1 34 19 21 1 35 19 35 1 36 20 22 2 37 20 36 1 38 21 23 2 39 21 37 1 40 22 23 1 41 22 38 1 42 23 39 1 @SUBSTRUCTURE 1 noname 1