@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50447623 59 62 1 SMALL USER_CHARGES @ATOM 1 S1 25.4137 -25.2325 0.8905 S 1 noname -0.0820 2 O1 24.3357 -24.8795 -0.2243 O.2 1 noname -0.1923 3 O2 26.9186 -24.7295 0.7975 O.2 1 noname -0.1923 4 N1 24.8947 -24.5145 2.3254 N.3 1 noname 0.0977 5 C1 25.4927 -26.9564 1.1045 C.2 1 noname 0.0614 6 C2 23.7247 -24.7865 2.9475 C.2 1 noname 0.0433 7 C3 26.1496 -27.5103 2.2195 C.2 1 noname 0.1045 8 C4 24.8856 -27.8073 0.1616 C.2 1 noname 0.0438 9 C5 23.5017 -24.2605 4.2334 C.2 1 noname 0.0744 10 C6 22.7188 -25.5864 2.3715 C.2 1 noname 0.0050 11 F1 26.7185 -26.7373 3.1015 F 1 noname -0.1491 12 C7 26.1905 -28.9052 2.3945 C.2 1 noname 0.0636 13 C8 24.9306 -29.2012 0.3336 C.2 1 noname 0.0109 14 O3 24.4586 -23.4774 4.8085 O.3 1 noname -0.2392 15 N2 22.3437 -24.5454 4.8835 N.2 1 noname -0.2206 16 C9 21.5287 -25.8743 3.0675 C.2 1 noname -0.0147 17 C10 25.5785 -29.7511 1.4536 C.2 1 noname 0.0640 18 C11 24.2486 -22.9394 6.1154 C.3 1 noname 0.0441 19 C12 21.3688 -25.3233 4.3546 C.2 1 noname 0.0114 20 C13 20.5288 -26.6952 2.4926 C.2 1 noname 0.0472 21 F2 25.6114 -31.0430 1.6177 F 1 noname -0.1601 22 C14 20.7647 -28.0501 2.1547 C.2 1 noname 0.1037 23 C15 19.2608 -26.1652 2.2396 C.2 1 noname 0.0052 24 O4 21.9056 -28.5130 2.3877 O.2 1 noname -0.2740 25 N3 19.7767 -28.8470 1.5907 N.3 1 noname -0.1245 26 C16 18.2288 -26.9421 1.6667 C.2 1 noname -0.0302 27 C17 18.5028 -28.3060 1.3408 C.2 1 noname 0.0014 28 C18 20.1277 -30.2289 1.2868 C.3 1 noname 0.0168 29 C19 16.9418 -26.3981 1.4127 C.2 1 noname 0.0111 30 C20 17.4458 -29.0559 0.7648 C.2 1 noname -0.0225 31 C21 21.2425 -30.3378 0.2279 C.3 1 noname -0.0489 32 C22 20.4896 -31.0428 2.5448 C.3 1 noname -0.0489 33 N4 15.9898 -27.1840 0.8608 N.2 1 noname -0.2780 34 C23 16.4998 -25.0191 1.6898 C.3 1 noname 0.0360 35 C24 16.1948 -28.4739 0.5329 C.2 1 noname 0.0258 36 N5 15.1938 -29.1787 -0.0119 N.3 1 noname -0.1187 37 H1 25.5096 -23.9085 2.7675 H 1 noname 0.1507 38 H2 24.4076 -27.4122 -0.6472 H 1 noname 0.0641 39 H3 22.8537 -25.9713 1.4366 H 1 noname 0.0648 40 H4 26.6634 -29.3042 3.2075 H 1 noname 0.0684 41 H5 24.4845 -29.8111 -0.3531 H 1 noname 0.0653 42 H6 24.1225 -23.7453 6.8395 H 1 noname 0.0535 43 H7 23.3626 -22.3014 6.1235 H 1 noname 0.0535 44 H8 25.1165 -22.3424 6.3965 H 1 noname 0.0535 45 H9 20.5238 -25.5032 4.8976 H 1 noname 0.0846 46 H10 19.0937 -25.1882 2.4777 H 1 noname 0.0638 47 H11 19.3027 -30.7778 0.8529 H 1 noname 0.0470 48 H12 17.5557 -30.0298 0.5019 H 1 noname 0.0673 49 H13 21.3125 -31.3687 -0.1179 H 1 noname 0.0246 50 H14 21.0045 -29.6948 -0.6199 H 1 noname 0.0246 51 H15 22.2054 -30.0458 0.6419 H 1 noname 0.0246 52 H16 20.5365 -32.1007 2.2888 H 1 noname 0.0246 53 H17 21.4565 -30.7417 2.9468 H 1 noname 0.0246 54 H18 19.7226 -30.8967 3.3058 H 1 noname 0.0246 55 H19 15.6478 -25.0530 2.3698 H 1 noname 0.0296 56 H20 16.1817 -24.5561 0.7549 H 1 noname 0.0296 57 H21 17.2677 -24.3951 2.1368 H 1 noname 0.0296 58 H22 14.3358 -28.7537 -0.1648 H 1 noname 0.1257 59 H23 15.3247 -30.1077 -0.2528 H 1 noname 0.1257 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 4 37 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 38 1 15 9 14 1 16 9 15 1 17 10 16 2 18 10 39 1 19 12 17 2 20 12 40 1 21 13 17 1 22 13 41 1 23 14 18 1 24 15 19 2 25 16 20 1 26 16 19 1 27 17 21 1 28 18 42 1 29 18 43 1 30 18 44 1 31 19 45 1 32 20 22 1 33 20 23 2 34 22 24 2 35 22 25 1 36 23 26 1 37 23 46 1 38 25 27 1 39 25 28 1 40 26 29 1 41 26 27 2 42 27 30 1 43 28 31 1 44 28 32 1 45 28 47 1 46 29 33 2 47 29 34 1 48 30 35 2 49 30 48 1 50 31 49 1 51 31 50 1 52 31 51 1 53 32 52 1 54 32 53 1 55 32 54 1 56 33 35 1 57 34 55 1 58 34 56 1 59 34 57 1 60 35 36 1 61 36 58 1 62 36 59 1 @SUBSTRUCTURE 1 noname 1