@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50448078 66 70 1 SMALL USER_CHARGES @ATOM 1 S1 9.0720 -21.3466 -3.8176 S 1 noname -0.0769 2 O1 9.2070 -22.7765 -4.5005 O.2 1 noname -0.1912 3 O2 10.2910 -20.3375 -3.6675 O.2 1 noname -0.1912 4 N1 7.9169 -20.4975 -4.7035 N.3 1 noname 0.0931 5 C1 8.4370 -21.5586 -2.2175 C.2 1 noname 0.0799 6 C2 8.0659 -20.1475 -6.0005 C.2 1 noname 0.0232 7 C3 7.7929 -20.4985 -1.5624 C.2 1 noname 0.1219 8 C4 8.5689 -22.7865 -1.5474 C.2 1 noname 0.0500 9 C5 7.0478 -19.3994 -6.6305 C.2 1 noname 0.0491 10 C6 9.2128 -20.5064 -6.7385 C.2 1 noname -0.0136 11 O3 7.6589 -19.3065 -2.2044 O.3 1 noname -0.2302 12 N2 7.3118 -20.6915 -0.3093 N.2 1 noname -0.2028 13 C7 8.0669 -22.9765 -0.2394 C.2 1 noname 0.0020 14 F1 5.9757 -19.0463 -5.9744 F 1 noname -0.1584 15 C8 7.1757 -19.0213 -7.9795 C.2 1 noname 0.0433 16 C9 9.3398 -20.1273 -8.0864 C.2 1 noname -0.0094 17 C10 6.9788 -18.2244 -1.5674 C.3 1 noname 0.0441 18 C11 7.4258 -21.8664 0.3566 C.2 1 noname 0.0411 19 C12 8.1968 -24.2244 0.4426 C.2 1 noname -0.0193 20 C13 8.3207 -19.3853 -8.7074 C.2 1 noname 0.0226 21 C14 8.3568 -24.2784 1.8496 C.2 1 noname 0.0170 22 C15 8.1677 -25.4504 -0.2643 C.2 1 noname -0.0094 23 F2 8.4387 -19.0332 -9.9574 F 1 noname -0.1664 24 C16 8.4797 -25.5104 2.5267 C.2 1 noname 0.0361 25 C17 8.2887 -26.6824 0.4007 C.2 1 noname 0.0021 26 C18 8.6407 -25.6224 3.9308 C.2 1 noname 0.1137 27 C19 8.4426 -26.7174 1.7947 C.2 1 noname 0.0485 28 O4 8.6736 -24.5803 4.6289 O.2 1 noname -0.2690 29 N3 8.7476 -26.8703 4.5138 N.3 1 noname -0.1071 30 N4 8.5506 -27.8834 2.4168 N.2 1 noname -0.2053 31 C20 8.6966 -27.9963 3.7189 C.2 1 noname -0.0198 32 C21 8.8955 -26.9903 5.8669 C.2 1 noname -0.0201 33 N5 8.7855 -29.2443 4.2129 N.3 1 noname -0.1109 34 C22 7.7755 -27.0452 6.7360 C.2 1 noname -0.0212 35 C23 10.2015 -27.0572 6.3970 C.2 1 noname -0.0275 36 C24 7.9974 -27.1652 8.1251 C.2 1 noname -0.0549 37 C25 6.3834 -26.9752 6.2180 C.3 1 noname 0.0186 38 C26 10.4035 -27.1792 7.7800 C.2 1 noname -0.0599 39 C27 9.3004 -27.2332 8.6451 C.2 1 noname -0.0556 40 C28 5.5794 -28.2411 6.5671 C.3 1 noname -0.0586 41 C29 5.6494 -25.7241 6.7381 C.3 1 noname -0.0586 42 H1 7.1179 -20.2025 -4.2385 H 1 noname 0.1507 43 H2 9.0539 -23.5455 -2.0274 H 1 noname 0.0648 44 H3 9.9618 -21.0444 -6.3024 H 1 noname 0.0641 45 H4 6.4357 -18.4813 -8.4304 H 1 noname 0.0684 46 H5 10.1738 -20.3933 -8.6104 H 1 noname 0.0653 47 H6 7.4928 -17.9473 -0.6453 H 1 noname 0.0535 48 H7 5.9498 -18.5053 -1.3403 H 1 noname 0.0535 49 H8 6.9718 -17.3673 -2.2403 H 1 noname 0.0535 50 H9 7.0277 -21.9344 1.2947 H 1 noname 0.0846 51 H10 8.3957 -23.4133 2.3917 H 1 noname 0.0638 52 H11 8.0447 -25.4614 -1.2782 H 1 noname 0.0629 53 H12 8.2596 -27.5514 -0.1341 H 1 noname 0.0645 54 H13 8.7425 -30.0032 3.6120 H 1 noname 0.1268 55 H14 8.8915 -29.3832 5.1660 H 1 noname 0.1268 56 H15 11.0075 -27.0162 5.7720 H 1 noname 0.0639 57 H16 7.2044 -27.2031 8.7661 H 1 noname 0.0626 58 H17 6.3864 -26.9021 5.1311 H 1 noname 0.0347 59 H18 11.3504 -27.2272 8.1561 H 1 noname 0.0623 60 H19 9.4444 -27.3201 9.6512 H 1 noname 0.0622 61 H20 4.5973 -28.1871 6.0961 H 1 noname 0.0236 62 H21 6.0984 -29.1261 6.1941 H 1 noname 0.0236 63 H22 5.4474 -28.3281 7.6461 H 1 noname 0.0236 64 H23 4.6633 -25.6650 6.2751 H 1 noname 0.0236 65 H24 5.5283 -25.7711 7.8211 H 1 noname 0.0236 66 H25 6.2133 -24.8270 6.4771 H 1 noname 0.0236 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 4 42 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 43 1 15 9 14 1 16 9 15 1 17 10 16 2 18 10 44 1 19 11 17 1 20 12 18 2 21 13 19 1 22 13 18 1 23 15 20 2 24 15 45 1 25 16 20 1 26 16 46 1 27 17 47 1 28 17 48 1 29 17 49 1 30 18 50 1 31 19 21 2 32 19 22 1 33 20 23 1 34 21 24 1 35 21 51 1 36 22 25 2 37 22 52 1 38 24 26 1 39 24 27 2 40 25 27 1 41 25 53 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 54 1 52 33 55 1 53 34 36 1 54 34 37 1 55 35 38 2 56 35 56 1 57 36 39 2 58 36 57 1 59 37 40 1 60 37 41 1 61 37 58 1 62 38 39 1 63 38 59 1 64 39 60 1 65 40 61 1 66 40 62 1 67 40 63 1 68 41 64 1 69 41 65 1 70 41 66 1 @SUBSTRUCTURE 1 noname 1