@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50448093 60 64 1 SMALL USER_CHARGES @ATOM 1 S1 8.4046 -18.7337 0.6176 S 1 noname -0.0795 2 O1 6.8166 -18.6446 0.6516 O.2 1 noname -0.1914 3 O2 9.2906 -17.4316 0.3846 O.2 1 noname -0.1914 4 N1 8.8196 -19.7896 -0.6362 N.3 1 noname 0.1020 5 C1 9.0105 -19.4986 2.0616 C.2 1 noname 0.0615 6 C2 8.0435 -20.8705 -0.8822 C.2 1 noname 0.0417 7 C3 9.9825 -19.5266 -1.4112 C.3 1 noname 0.0105 8 C4 8.2085 -20.3595 2.8396 C.2 1 noname 0.1048 9 C5 10.3495 -19.2796 2.4397 C.2 1 noname 0.0441 10 C6 7.0125 -20.8295 -1.8361 C.2 1 noname 0.0674 11 C7 8.2555 -22.0625 -0.1701 C.2 1 noname -0.0043 12 F1 6.9735 -20.6085 2.5107 F 1 noname -0.1491 13 C8 8.7414 -20.9875 3.9797 C.2 1 noname 0.0637 14 C9 10.8824 -19.9035 3.5797 C.2 1 noname 0.0110 15 O3 6.7984 -19.6845 -2.5421 O.3 1 noname -0.2399 16 N2 6.2514 -21.9354 -2.0321 N.2 1 noname -0.2229 17 C10 7.4444 -23.2024 -0.3701 C.2 1 noname -0.0189 18 C11 10.0774 -20.7594 4.3517 C.2 1 noname 0.0643 19 C12 5.7294 -19.6224 -3.4870 C.3 1 noname 0.0441 20 C13 6.4294 -23.0913 -1.3470 C.2 1 noname 0.0016 21 C14 7.6374 -24.3954 0.3879 C.2 1 noname -0.0193 22 F2 10.5703 -21.3424 5.4078 F 1 noname -0.1600 23 C15 8.0633 -24.3363 1.7369 C.2 1 noname 0.0163 24 C16 7.4063 -25.6713 -0.1790 C.2 1 noname -0.0101 25 C17 8.2592 -25.5083 2.4949 C.2 1 noname 0.0360 26 C18 7.5983 -26.8452 0.5689 C.2 1 noname 0.0020 27 C19 8.6852 -25.5052 3.8469 C.2 1 noname 0.1136 28 C20 8.0262 -26.7692 1.9040 C.2 1 noname 0.0479 29 O4 8.9031 -24.4082 4.4170 O.2 1 noname -0.2690 30 N3 8.8531 -26.7011 4.5170 N.3 1 noname -0.1067 31 N4 8.2071 -27.8811 2.6040 N.2 1 noname -0.2053 32 C21 8.6041 -27.8881 3.8580 C.2 1 noname -0.0199 33 C22 9.2621 -26.7121 5.8180 C.2 1 noname -0.0156 34 N5 8.7460 -29.0910 4.4401 N.3 1 noname -0.1109 35 C23 10.6330 -26.7990 6.1331 C.2 1 noname -0.0260 36 C24 8.3150 -26.6430 6.8610 C.2 1 noname -0.0260 37 C25 11.0529 -26.8200 7.4741 C.2 1 noname -0.0514 38 C26 8.7349 -26.6630 8.2020 C.2 1 noname -0.0514 39 C27 10.1039 -26.7529 8.5091 C.2 1 noname -0.0544 40 H1 10.1474 -20.2915 -2.1741 H 1 noname 0.0413 41 H2 9.8714 -18.5595 -1.9021 H 1 noname 0.0413 42 H3 10.8504 -19.4925 -0.7521 H 1 noname 0.0413 43 H4 10.9414 -18.6655 1.8797 H 1 noname 0.0641 44 H5 9.0184 -22.0914 0.5078 H 1 noname 0.0648 45 H6 8.1594 -21.6174 4.5357 H 1 noname 0.0684 46 H7 11.8543 -19.7365 3.8437 H 1 noname 0.0653 47 H8 5.7213 -18.6344 -3.9470 H 1 noname 0.0535 48 H9 5.8693 -20.3754 -4.2640 H 1 noname 0.0535 49 H10 4.7743 -19.7874 -2.9860 H 1 noname 0.0535 50 H11 5.8033 -23.8743 -1.5400 H 1 noname 0.0846 51 H12 8.2232 -23.4313 2.1819 H 1 noname 0.0638 52 H13 7.1063 -25.7602 -1.1499 H 1 noname 0.0629 53 H14 7.4293 -27.7541 0.1360 H 1 noname 0.0645 54 H15 9.0350 -29.1529 5.3641 H 1 noname 0.1268 55 H16 8.5580 -29.8959 3.9351 H 1 noname 0.1268 56 H17 11.3269 -26.8469 5.3861 H 1 noname 0.0639 57 H18 7.3200 -26.5770 6.6441 H 1 noname 0.0639 58 H19 12.0468 -26.8829 7.6971 H 1 noname 0.0623 59 H20 8.0459 -26.6119 8.9531 H 1 noname 0.0623 60 H21 10.4078 -26.7679 9.4821 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 7 1 7 5 8 2 8 5 9 1 9 6 10 2 10 6 11 1 11 7 40 1 12 7 41 1 13 7 42 1 14 8 12 1 15 8 13 1 16 9 14 2 17 9 43 1 18 10 15 1 19 10 16 1 20 11 17 2 21 11 44 1 22 13 18 2 23 13 45 1 24 14 18 1 25 14 46 1 26 15 19 1 27 16 20 2 28 17 21 1 29 17 20 1 30 18 22 1 31 19 47 1 32 19 48 1 33 19 49 1 34 20 50 1 35 21 23 2 36 21 24 1 37 23 25 1 38 23 51 1 39 24 26 2 40 24 52 1 41 25 27 1 42 25 28 2 43 26 28 1 44 26 53 1 45 27 29 2 46 27 30 1 47 28 31 1 48 30 32 1 49 30 33 1 50 31 32 2 51 32 34 1 52 33 35 2 53 33 36 1 54 34 54 1 55 34 55 1 56 35 37 1 57 35 56 1 58 36 38 2 59 36 57 1 60 37 39 2 61 37 58 1 62 38 39 1 63 38 59 1 64 39 60 1 @SUBSTRUCTURE 1 noname 1