@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50439787 74 78 1 SMALL USER_CHARGES @ATOM 1 F1 23.3201 -5.1790 4.8273 F 1 noname -0.1536 2 C1 24.1530 -4.5530 5.6113 C.2 1 noname 0.0621 3 C2 25.1629 -3.7169 5.0844 C.2 1 noname 0.0523 4 C3 24.0280 -4.7139 7.0023 C.2 1 noname 0.0275 5 O1 25.3419 -3.5299 3.7415 O.3 1 noname -0.1901 6 C4 26.0079 -3.0179 5.9654 C.2 1 noname -0.0008 7 C5 24.9079 -4.0499 7.8822 C.2 1 noname -0.0130 8 C6 25.5638 -4.5818 2.8916 C.2 1 noname 0.0164 9 C7 25.8828 -3.1839 7.3553 C.2 1 noname -0.0266 10 N1 24.8219 -4.1829 9.2292 N.3 1 noname -0.1294 11 C8 24.7608 -4.7318 1.7397 C.2 1 noname 0.0038 12 C9 26.5967 -5.5067 3.1466 C.2 1 noname -0.0059 13 C10 24.7438 -5.3538 9.9082 C.2 1 noname 0.0847 14 C11 25.0087 -5.8317 0.8807 C.2 1 noname 0.0407 15 C12 23.7158 -3.8378 1.4287 C.2 1 noname 0.0234 16 C13 26.8036 -6.5717 2.2587 C.2 1 noname -0.0051 17 O2 24.6608 -5.2798 11.1542 O.2 1 noname -0.2617 18 N2 24.7698 -6.5577 9.2903 N.3 1 noname 0.0752 19 N3 26.0096 -6.7006 1.1677 N.2 1 noname -0.2634 20 C14 24.2177 -6.0266 -0.2631 C.2 1 noname 0.0346 21 C15 22.9198 -4.0307 0.2798 C.2 1 noname 0.0426 22 N4 24.6788 -7.6436 9.9273 N.2 1 noname -0.2663 23 C16 23.1727 -5.1316 -0.5620 C.2 1 noname 0.0550 24 O3 21.8838 -3.2047 -0.0600 O.3 1 noname -0.2657 25 C17 24.6777 -8.7855 9.3473 C.2 1 noname 0.0123 26 O4 22.3827 -5.2956 -1.6599 O.3 1 noname -0.2611 27 C18 21.4478 -2.1267 0.7719 C.3 1 noname 0.0424 28 C19 24.5747 -9.9694 10.0514 C.2 1 noname -0.0358 29 C20 21.8527 -6.5825 -1.9878 C.3 1 noname 0.0547 30 C21 24.5916 -11.1953 9.3514 C.2 1 noname -0.0197 31 C22 24.4526 -9.9963 11.4594 C.2 1 noname -0.0197 32 C23 20.7408 -6.4184 -3.0347 C.3 1 noname -0.0162 33 C24 24.4936 -12.4171 10.0405 C.2 1 noname -0.0011 34 C25 24.3546 -11.2162 12.1494 C.2 1 noname -0.0011 35 C26 19.7488 -5.3134 -2.6287 C.3 1 noname 0.0006 36 C27 24.3756 -12.4291 11.4404 C.2 1 noname 0.0308 37 N5 19.3408 -5.4334 -1.2137 N.3 1 noname -0.2986 38 F2 24.2895 -13.5610 12.0794 F 1 noname -0.1647 39 C28 18.4328 -6.5793 -1.0027 C.3 1 noname 0.0219 40 C29 18.6888 -4.1864 -0.7697 C.3 1 noname 0.0219 41 C30 18.0617 -6.6782 0.4842 C.3 1 noname 0.0595 42 C31 18.3387 -4.2944 0.7202 C.3 1 noname 0.0595 43 O5 17.5137 -5.4383 0.9272 O.3 1 noname -0.3786 44 H1 23.2930 -5.3159 7.3753 H 1 noname 0.0671 45 H2 26.7258 -2.3959 5.5934 H 1 noname 0.0651 46 H3 26.5118 -2.6788 7.9814 H 1 noname 0.0640 47 H4 24.8598 -3.3729 9.7612 H 1 noname 0.1385 48 H5 27.1926 -5.4037 3.9686 H 1 noname 0.0666 49 H6 23.5298 -3.0448 2.0438 H 1 noname 0.0659 50 H7 27.5466 -7.2476 2.4317 H 1 noname 0.0840 51 H8 24.8557 -6.5846 8.3254 H 1 noname 0.1604 52 H9 24.4027 -6.8185 -0.8780 H 1 noname 0.0674 53 H10 24.7537 -8.8154 8.3565 H 1 noname 0.0859 54 H11 20.6058 -1.6287 0.2920 H 1 noname 0.0535 55 H12 21.1268 -2.5067 1.7429 H 1 noname 0.0535 56 H13 22.2527 -1.4017 0.9080 H 1 noname 0.0535 57 H14 22.6357 -7.2264 -2.3907 H 1 noname 0.0572 58 H15 21.4257 -7.0494 -1.0978 H 1 noname 0.0572 59 H16 24.6766 -11.2062 8.3345 H 1 noname 0.0630 60 H17 24.4346 -9.1244 11.9914 H 1 noname 0.0630 61 H18 21.1887 -6.1524 -3.9926 H 1 noname 0.0303 62 H19 20.2128 -7.3653 -3.1477 H 1 noname 0.0303 63 H20 24.5096 -13.2950 9.5195 H 1 noname 0.0653 64 H21 24.2686 -11.2172 13.1674 H 1 noname 0.0653 65 H22 20.2517 -4.3554 -2.7737 H 1 noname 0.0431 66 H23 18.8758 -5.3464 -3.2826 H 1 noname 0.0431 67 H24 17.5238 -6.4543 -1.5936 H 1 noname 0.0454 68 H25 18.9247 -7.5062 -1.2976 H 1 noname 0.0454 69 H26 19.3667 -3.3444 -0.9087 H 1 noname 0.0454 70 H27 17.7778 -4.0104 -1.3436 H 1 noname 0.0454 71 H28 17.3257 -7.4691 0.6242 H 1 noname 0.0579 72 H29 18.9546 -6.9122 1.0662 H 1 noname 0.0579 73 H30 17.8037 -3.3984 1.0362 H 1 noname 0.0579 74 H31 19.2557 -4.3893 1.3042 H 1 noname 0.0579 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 4 44 1 8 5 8 1 9 6 9 2 10 6 45 1 11 7 10 1 12 7 9 1 13 8 11 1 14 8 12 2 15 9 46 1 16 10 13 1 17 10 47 1 18 11 14 1 19 11 15 2 20 12 16 1 21 12 48 1 22 13 17 2 23 13 18 1 24 14 19 1 25 14 20 2 26 15 21 1 27 15 49 1 28 16 19 2 29 16 50 1 30 18 22 1 31 18 51 1 32 20 23 1 33 20 52 1 34 21 24 1 35 21 23 2 36 22 25 2 37 23 26 1 38 24 27 1 39 25 28 1 40 25 53 1 41 26 29 1 42 27 54 1 43 27 55 1 44 27 56 1 45 28 30 2 46 28 31 1 47 29 32 1 48 29 57 1 49 29 58 1 50 30 33 1 51 30 59 1 52 31 34 2 53 31 60 1 54 32 35 1 55 32 61 1 56 32 62 1 57 33 36 2 58 33 63 1 59 34 36 1 60 34 64 1 61 35 37 1 62 35 65 1 63 35 66 1 64 36 38 1 65 37 39 1 66 37 40 1 67 39 41 1 68 39 67 1 69 39 68 1 70 40 42 1 71 40 69 1 72 40 70 1 73 41 43 1 74 41 71 1 75 41 72 1 76 42 43 1 77 42 73 1 78 42 74 1 @SUBSTRUCTURE 1 noname 1