@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50439780 79 83 1 SMALL USER_CHARGES @ATOM 1 F1 26.1301 -8.3920 6.4442 F 1 noname -0.1536 2 C1 24.9631 -8.9639 6.5583 C.2 1 noname 0.0621 3 C2 24.2741 -9.4119 5.4133 C.2 1 noname 0.0523 4 C3 24.4091 -9.1519 7.8383 C.2 1 noname 0.0275 5 O1 24.8290 -9.2349 4.1753 O.3 1 noname -0.1901 6 C4 23.0110 -10.0198 5.5654 C.2 1 noname -0.0008 7 C5 23.1500 -9.7639 7.9904 C.2 1 noname -0.0130 8 C6 25.0640 -10.3128 3.3674 C.2 1 noname 0.0164 9 C7 22.4550 -10.1968 6.8424 C.2 1 noname -0.0266 10 N1 22.6850 -9.9848 9.2464 N.3 1 noname -0.1294 11 C8 24.2829 -10.5338 2.2114 C.2 1 noname 0.0038 12 C9 26.1059 -11.2038 3.6895 C.2 1 noname -0.0059 13 C10 21.4080 -9.8128 9.6765 C.2 1 noname 0.0847 14 C11 24.5569 -11.6787 1.4215 C.2 1 noname 0.0407 15 C12 23.2398 -9.6667 1.8275 C.2 1 noname 0.0234 16 C13 26.3409 -12.3137 2.8655 C.2 1 noname -0.0051 17 O2 20.5089 -9.3487 8.9385 O.2 1 noname -0.2617 18 N2 21.0669 -10.1467 10.9355 N.3 1 noname 0.0752 19 N3 25.5648 -12.5157 1.7725 N.2 1 noname -0.2634 20 C14 23.7768 -11.9577 0.2865 C.2 1 noname 0.0346 21 C15 22.4708 -9.9357 0.6815 C.2 1 noname 0.0426 22 N4 21.8949 -10.6787 11.7295 N.2 1 noname -0.2663 23 C16 22.7198 -11.1036 -0.0733 C.2 1 noname 0.0550 24 O3 21.4898 -9.0517 0.3526 O.3 1 noname -0.2657 25 C17 21.5868 -11.0416 12.9176 C.2 1 noname 0.0123 26 O4 21.9537 -11.4496 -1.1433 O.3 1 noname -0.2611 27 C18 21.5427 -8.3926 -0.9153 C.3 1 noname 0.0424 28 C19 22.4998 -11.6446 13.7626 C.2 1 noname -0.0358 29 C20 20.5807 -11.7815 -0.9112 C.3 1 noname 0.0547 30 C21 22.1227 -11.9436 15.0896 C.2 1 noname -0.0197 31 C22 23.8027 -11.9915 13.3347 C.2 1 noname -0.0197 32 C23 19.9236 -12.2215 -2.2262 C.3 1 noname -0.0162 33 C24 23.0207 -12.5755 15.9677 C.2 1 noname -0.0011 34 C25 24.7007 -12.6245 14.2107 C.2 1 noname -0.0011 35 C26 19.8596 -11.0575 -3.2292 C.3 1 noname 0.0004 36 C27 24.3106 -12.9175 15.5287 C.2 1 noname 0.0308 37 N5 19.0005 -11.3914 -4.3861 N.3 1 noname -0.3031 38 F2 25.1426 -13.5075 16.3398 F 1 noname -0.1647 39 C28 18.6995 -10.1624 -5.1501 C.3 1 noname -0.0015 40 C29 19.6515 -12.3804 -5.2721 C.3 1 noname -0.0015 41 C30 17.7165 -10.4703 -6.2890 C.3 1 noname -0.0378 42 C31 18.7095 -12.7723 -6.4200 C.3 1 noname -0.0378 43 C32 18.3124 -11.5283 -7.2300 C.3 1 noname -0.0418 44 C33 17.2994 -11.9032 -8.3230 C.3 1 noname -0.0624 45 H1 24.9260 -8.8429 8.6634 H 1 noname 0.0671 46 H2 22.4980 -10.3418 4.7444 H 1 noname 0.0651 47 H3 21.5499 -10.6588 6.9345 H 1 noname 0.0640 48 H4 23.3270 -10.2808 9.9095 H 1 noname 0.1385 49 H5 26.6829 -11.0467 4.5155 H 1 noname 0.0666 50 H6 23.0348 -8.8327 2.3796 H 1 noname 0.0659 51 H7 27.0898 -12.9687 3.0875 H 1 noname 0.0840 52 H8 20.1509 -10.0057 11.2225 H 1 noname 0.1604 53 H9 23.9628 -12.7946 -0.2663 H 1 noname 0.0674 54 H10 20.6568 -10.8936 13.2346 H 1 noname 0.0859 55 H11 20.7127 -7.6886 -0.9783 H 1 noname 0.0535 56 H12 22.4807 -7.8426 -1.0143 H 1 noname 0.0535 57 H13 21.4567 -9.1096 -1.7313 H 1 noname 0.0535 58 H14 20.5156 -12.6075 -0.2002 H 1 noname 0.0572 59 H15 20.0356 -10.9255 -0.5102 H 1 noname 0.0572 60 H16 21.1877 -11.7055 15.4257 H 1 noname 0.0630 61 H17 24.1027 -11.7895 12.3797 H 1 noname 0.0630 62 H18 20.5005 -13.0444 -2.6461 H 1 noname 0.0303 63 H19 18.9115 -12.5665 -2.0151 H 1 noname 0.0303 64 H20 22.7317 -12.7855 16.9237 H 1 noname 0.0653 65 H21 25.6366 -12.8705 13.8858 H 1 noname 0.0653 66 H22 19.4355 -10.1954 -2.7101 H 1 noname 0.0431 67 H23 20.8675 -10.8024 -3.5611 H 1 noname 0.0431 68 H24 19.6165 -9.7404 -5.5650 H 1 noname 0.0430 69 H25 18.2375 -9.4243 -4.4920 H 1 noname 0.0430 70 H26 20.5735 -11.9664 -5.6860 H 1 noname 0.0430 71 H27 19.8925 -13.2833 -4.7140 H 1 noname 0.0430 72 H28 16.7814 -10.8393 -5.8640 H 1 noname 0.0282 73 H29 17.5174 -9.5553 -6.8480 H 1 noname 0.0282 74 H30 17.8164 -13.2423 -6.0040 H 1 noname 0.0282 75 H31 19.2154 -13.4853 -7.0720 H 1 noname 0.0282 76 H32 19.2044 -11.1172 -7.7060 H 1 noname 0.0301 77 H33 17.7384 -12.6432 -8.9919 H 1 noname 0.0233 78 H34 16.3984 -12.3182 -7.8689 H 1 noname 0.0233 79 H35 17.0364 -11.0152 -8.8979 H 1 noname 0.0233 @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 45 1 8 5 8 1 9 6 9 2 10 6 46 1 11 7 10 1 12 7 9 1 13 8 11 1 14 8 12 2 15 9 47 1 16 10 13 1 17 10 48 1 18 11 14 1 19 11 15 2 20 12 16 1 21 12 49 1 22 13 17 2 23 13 18 1 24 14 19 1 25 14 20 2 26 15 21 1 27 15 50 1 28 16 19 2 29 16 51 1 30 18 22 1 31 18 52 1 32 20 23 1 33 20 53 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 54 1 41 26 29 1 42 27 55 1 43 27 56 1 44 27 57 1 45 28 30 2 46 28 31 1 47 29 32 1 48 29 58 1 49 29 59 1 50 30 33 1 51 30 60 1 52 31 34 2 53 31 61 1 54 32 35 1 55 32 62 1 56 32 63 1 57 33 36 2 58 33 64 1 59 34 36 1 60 34 65 1 61 35 37 1 62 35 66 1 63 35 67 1 64 36 38 1 65 37 39 1 66 37 40 1 67 39 41 1 68 39 68 1 69 39 69 1 70 40 42 1 71 40 70 1 72 40 71 1 73 41 43 1 74 41 72 1 75 41 73 1 76 42 43 1 77 42 74 1 78 42 75 1 79 43 44 1 80 43 76 1 81 44 77 1 82 44 78 1 83 44 79 1 @SUBSTRUCTURE 1 noname 1