@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50447277 64 66 1 SMALL USER_CHARGES @ATOM 1 S1 3.6145 -8.2358 0.5416 S 1 noname -0.1131 2 O1 3.2924 -7.1968 1.7026 O.2 1 noname -0.1964 3 O2 2.9394 -8.1578 -0.8962 O.2 1 noname -0.1964 4 N1 5.2823 -8.2508 0.2776 N.3 1 noname 0.0113 5 C1 3.3134 -9.8177 1.1876 C.2 1 noname 0.0140 6 C2 5.8313 -8.9607 -0.8252 C.3 1 noname 0.0438 7 C3 6.1803 -7.5187 1.0976 C.3 1 noname 0.0298 8 C4 2.7844 -10.8386 0.3807 C.2 1 noname 0.0643 9 C5 3.6163 -10.1116 2.5285 C.2 1 noname 0.0286 10 C6 6.6362 -8.0007 -1.7311 C.3 1 noname 0.0898 11 C7 6.9572 -6.5247 0.2187 C.3 1 noname 0.0186 12 N2 2.5733 -12.0725 0.9037 N.2 1 noname -0.2459 13 C8 3.3873 -11.3985 3.0436 C.2 1 noname -0.0120 14 N3 7.5151 -7.2157 -0.9081 N.3 1 noname -0.1236 15 C9 5.8042 -7.1926 -2.4640 C.1 1 noname -0.0865 16 C10 2.8543 -12.3804 2.1937 C.2 1 noname 0.0503 17 C11 8.8540 -7.1836 -1.1520 C.2 1 noname -0.0319 18 C12 5.0752 -6.4866 -3.0929 C.1 1 noname -0.0907 19 N4 2.6193 -13.6213 2.6387 N.3 1 noname -0.1150 20 C13 9.7699 -7.6475 -0.1910 C.2 1 noname -0.0607 21 C14 9.3390 -6.6875 -2.3759 C.2 1 noname -0.0607 22 C15 4.2292 -5.6716 -3.8058 C.3 1 noname 0.0231 23 C16 11.1498 -7.6135 -0.4520 C.2 1 noname -0.0459 24 C17 10.7199 -6.6585 -2.6319 C.2 1 noname -0.0459 25 C18 2.7912 -5.8156 -3.2678 C.3 1 noname -0.0491 26 C19 4.6761 -4.2017 -3.6648 C.3 1 noname -0.0491 27 C20 4.2521 -6.0645 -5.2967 C.3 1 noname -0.0491 28 C21 11.6537 -7.1204 -1.6768 C.2 1 noname -0.0635 29 C22 13.1316 -7.0853 -1.9508 C.3 1 noname 0.2819 30 O3 13.3636 -6.5553 -3.2627 O.3 1 noname -0.3695 31 C23 13.8795 -6.1223 -0.9728 C.3 1 noname 0.4302 32 C24 13.7566 -8.5183 -1.9637 C.3 1 noname 0.4302 33 F1 15.1884 -5.9463 -1.3507 F 1 noname -0.1670 34 F2 13.3085 -4.8703 -0.9777 F 1 noname -0.1670 35 F3 13.8965 -6.5613 0.3291 F 1 noname -0.1670 36 F4 15.0565 -8.4892 -2.4106 F 1 noname -0.1670 37 F5 13.7745 -9.1252 -0.7317 F 1 noname -0.1670 38 F6 13.0745 -9.3472 -2.8236 F 1 noname -0.1670 39 H1 5.0422 -9.4566 -1.3941 H 1 noname 0.0472 40 H2 6.5072 -9.7256 -0.4421 H 1 noname 0.0472 41 H3 5.6472 -6.9737 1.8756 H 1 noname 0.0458 42 H4 6.8822 -8.2087 1.5687 H 1 noname 0.0458 43 H5 2.5613 -10.6566 -0.5981 H 1 noname 0.0857 44 H6 4.0063 -9.3866 3.1306 H 1 noname 0.0641 45 H7 7.2011 -8.6106 -2.4400 H 1 noname 0.0625 46 H8 7.7231 -6.0377 0.8247 H 1 noname 0.0449 47 H9 6.2671 -5.7587 -0.1371 H 1 noname 0.0449 48 H10 3.6062 -11.6114 4.0166 H 1 noname 0.0656 49 H11 2.8142 -13.8553 3.5587 H 1 noname 0.1257 50 H12 2.2512 -14.2863 2.0358 H 1 noname 0.1257 51 H13 9.4329 -8.0124 0.6999 H 1 noname 0.0639 52 H14 8.6870 -6.3455 -3.0829 H 1 noname 0.0639 53 H15 11.7867 -7.9554 0.2669 H 1 noname 0.0627 54 H16 11.0398 -6.2924 -3.5288 H 1 noname 0.0627 55 H17 2.1221 -5.1666 -3.8337 H 1 noname 0.0245 56 H18 2.4481 -6.8475 -3.3697 H 1 noname 0.0245 57 H19 2.7471 -5.5296 -2.2148 H 1 noname 0.0245 58 H20 3.9991 -3.5587 -4.2287 H 1 noname 0.0245 59 H21 4.6560 -3.8966 -2.6168 H 1 noname 0.0245 60 H22 5.6870 -4.0726 -4.0547 H 1 noname 0.0245 61 H23 3.5781 -5.4145 -5.8556 H 1 noname 0.0245 62 H24 5.2600 -5.9565 -5.7036 H 1 noname 0.0245 63 H25 3.9251 -7.0984 -5.4226 H 1 noname 0.0245 64 H26 14.3115 -6.5053 -3.5096 H 1 noname 0.2120 @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 1 10 6 39 1 11 6 40 1 12 7 11 1 13 7 41 1 14 7 42 1 15 8 12 1 16 8 43 1 17 9 13 2 18 9 44 1 19 10 14 1 20 10 15 1 21 10 45 1 22 11 14 1 23 11 46 1 24 11 47 1 25 12 16 2 26 13 16 1 27 13 48 1 28 14 17 1 29 15 18 3 30 16 19 1 31 17 20 2 32 17 21 1 33 18 22 1 34 19 49 1 35 19 50 1 36 20 23 1 37 20 51 1 38 21 24 2 39 21 52 1 40 22 25 1 41 22 26 1 42 22 27 1 43 23 28 2 44 23 53 1 45 24 28 1 46 24 54 1 47 25 55 1 48 25 56 1 49 25 57 1 50 26 58 1 51 26 59 1 52 26 60 1 53 27 61 1 54 27 62 1 55 27 63 1 56 28 29 1 57 29 30 1 58 29 31 1 59 29 32 1 60 30 64 1 61 31 33 1 62 31 34 1 63 31 35 1 64 32 36 1 65 32 37 1 66 32 38 1 @SUBSTRUCTURE 1 noname 1