@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50448096 57 61 1 SMALL USER_CHARGES @ATOM 1 S1 6.9832 -22.3943 -4.6812 S 1 noname -0.0820 2 O1 5.8133 -23.4692 -4.5992 O.2 1 noname -0.1923 3 O2 8.4751 -22.7082 -4.2292 O.2 1 noname -0.1923 4 N1 6.5122 -21.1073 -3.7012 N.3 1 noname 0.0975 5 C1 7.0682 -21.7583 -6.2951 C.2 1 noname 0.0614 6 C2 6.2272 -21.2313 -2.3862 C.2 1 noname 0.0403 7 C3 7.8411 -20.6153 -6.5740 C.2 1 noname 0.1045 8 C4 6.3622 -22.3892 -7.3369 C.2 1 noname 0.0438 9 C5 5.7432 -20.1143 -1.6842 C.2 1 noname 0.0658 10 C6 6.4011 -22.4381 -1.6842 C.2 1 noname -0.0058 11 F1 8.4970 -20.0143 -5.6220 F 1 noname -0.1491 12 C7 7.9061 -20.1073 -7.8849 C.2 1 noname 0.0636 13 C8 6.4261 -21.8831 -8.6458 C.2 1 noname 0.0109 14 O3 5.5741 -18.9323 -2.3411 O.3 1 noname -0.2402 15 N2 5.4502 -20.2342 -0.3652 N.2 1 noname -0.2234 16 C9 6.0911 -22.5531 -0.3083 C.2 1 noname -0.0193 17 C10 7.1980 -20.7412 -8.9218 C.2 1 noname 0.0640 18 C11 5.0801 -17.7913 -1.6361 C.3 1 noname 0.0441 19 C12 5.6041 -21.3881 0.3256 C.2 1 noname 0.0009 20 C13 6.2580 -23.7830 0.4007 C.2 1 noname -0.0193 21 F2 7.2580 -20.2711 -10.1347 F 1 noname -0.1601 22 C14 6.5899 -23.7979 1.7776 C.2 1 noname 0.0163 23 C15 6.0940 -25.0309 -0.2501 C.2 1 noname -0.0101 24 C16 6.7479 -25.0098 2.4826 C.2 1 noname 0.0360 25 C17 6.2539 -26.2428 0.4408 C.2 1 noname 0.0020 26 C18 7.0728 -25.0808 3.8596 C.2 1 noname 0.1136 27 C19 6.5788 -26.2377 1.8067 C.2 1 noname 0.0479 28 O4 7.2317 -24.0178 4.5066 O.2 1 noname -0.2690 29 N3 7.2057 -26.3116 4.4736 N.3 1 noname -0.1067 30 N4 6.7227 -27.3856 2.4537 N.2 1 noname -0.2053 31 C20 7.0227 -27.4615 3.7317 C.2 1 noname -0.0199 32 C21 7.5127 -26.3925 5.8005 C.2 1 noname -0.0156 33 N5 7.1356 -28.6944 4.2557 N.3 1 noname -0.1109 34 C22 6.4857 -26.4195 6.7665 C.2 1 noname -0.0260 35 C23 8.8576 -26.4535 6.2176 C.2 1 noname -0.0260 36 C24 6.8016 -26.5054 8.1334 C.2 1 noname -0.0514 37 C25 9.1725 -26.5404 7.5845 C.2 1 noname -0.0514 38 C26 8.1445 -26.5664 8.5424 C.2 1 noname -0.0544 39 H1 6.4432 -20.2273 -4.1031 H 1 noname 0.1507 40 H2 5.8002 -23.2191 -7.1419 H 1 noname 0.0641 41 H3 6.7720 -23.2450 -2.1861 H 1 noname 0.0648 42 H4 8.4660 -19.2773 -8.0838 H 1 noname 0.0684 43 H5 5.9101 -22.3471 -9.3957 H 1 noname 0.0653 44 H6 5.7530 -17.5342 -0.8161 H 1 noname 0.0535 45 H7 4.0841 -17.9953 -1.2401 H 1 noname 0.0535 46 H8 5.0220 -16.9483 -2.3240 H 1 noname 0.0535 47 H9 5.3481 -21.3990 1.3146 H 1 noname 0.0846 48 H10 6.7298 -22.9179 2.2786 H 1 noname 0.0638 49 H11 5.8429 -25.0698 -1.2380 H 1 noname 0.0629 50 H12 6.1278 -27.1267 -0.0531 H 1 noname 0.0645 51 H13 7.3546 -28.8063 5.1937 H 1 noname 0.1268 52 H14 6.9966 -29.4713 3.6928 H 1 noname 0.1268 53 H15 5.5087 -26.3754 6.4746 H 1 noname 0.0639 54 H16 9.6085 -26.4344 5.5267 H 1 noname 0.0639 55 H17 6.0546 -26.5244 8.8285 H 1 noname 0.0623 56 H18 10.1474 -26.5833 7.8816 H 1 noname 0.0623 57 H19 8.3724 -26.6293 9.5344 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 16 20 1 26 16 19 1 27 17 21 1 28 18 44 1 29 18 45 1 30 18 46 1 31 19 47 1 32 20 22 2 33 20 23 1 34 22 24 1 35 22 48 1 36 23 25 2 37 23 49 1 38 24 26 1 39 24 27 2 40 25 27 1 41 25 50 1 42 26 28 2 43 26 29 1 44 27 30 1 45 29 31 1 46 29 32 1 47 30 31 2 48 31 33 1 49 32 34 2 50 32 35 1 51 33 51 1 52 33 52 1 53 34 36 1 54 34 53 1 55 35 37 2 56 35 54 1 57 36 38 2 58 36 55 1 59 37 38 1 60 37 56 1 61 38 57 1 @SUBSTRUCTURE 1 noname 1