@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50439772 79 83 1 SMALL USER_CHARGES @ATOM 1 F1 6.1702 -24.3037 5.1989 F 1 noname -0.1536 2 C1 6.6562 -23.4297 6.0369 C.2 1 noname 0.0621 3 C2 7.3221 -22.2677 5.5810 C.2 1 noname 0.0523 4 C3 6.4871 -23.6517 7.4149 C.2 1 noname 0.0275 5 O1 7.5121 -21.9686 4.2590 O.3 1 noname -0.1901 6 C4 7.7771 -21.3267 6.5220 C.2 1 noname -0.0008 7 C5 6.9741 -22.7227 8.3590 C.2 1 noname -0.0130 8 C6 7.9840 -22.8736 3.3471 C.2 1 noname 0.0164 9 C7 7.6041 -21.5516 7.8980 C.2 1 noname -0.0266 10 N1 6.8230 -22.8676 9.7010 N.3 1 noname -0.1294 11 C8 7.2730 -23.0906 2.1471 C.2 1 noname 0.0038 12 C9 9.1850 -23.5725 3.5831 C.2 1 noname -0.0059 13 C10 6.8730 -24.0266 10.4101 C.2 1 noname 0.0847 14 C11 7.7859 -24.0335 1.2192 C.2 1 noname 0.0407 15 C12 6.0709 -22.4165 1.8502 C.2 1 noname 0.0234 16 C13 9.6479 -24.4895 2.6292 C.2 1 noname -0.0051 17 O2 7.0749 -25.1395 9.8741 O.2 1 noname -0.2617 18 N2 6.7260 -24.0055 11.7491 N.3 1 noname 0.0755 19 N3 8.9399 -24.6905 1.4912 N.2 1 noname -0.2634 20 C14 7.0949 -24.2955 0.0242 C.2 1 noname 0.0346 21 C15 5.3849 -22.6705 0.6492 C.2 1 noname 0.0426 22 N4 6.5239 -22.9295 12.3791 N.2 1 noname -0.2631 23 C16 5.8909 -23.6275 -0.2576 C.2 1 noname 0.0550 24 O3 4.2319 -21.9884 0.4133 O.3 1 noname -0.2657 25 C17 6.4139 -22.8705 13.6531 C.2 1 noname 0.0303 26 O4 5.2469 -23.9524 -1.4086 O.3 1 noname -0.2611 27 C18 4.1808 -21.0794 -0.6886 C.3 1 noname 0.0424 28 C19 6.1799 -21.6844 14.3321 C.2 1 noname 0.0134 29 C20 3.9389 -24.5274 -1.3315 C.3 1 noname 0.0547 30 C21 6.2158 -20.4024 13.7222 C.2 1 noname 0.0583 31 C22 5.8878 -21.7624 15.7121 C.2 1 noname -0.0081 32 C23 3.5929 -25.1723 -2.6815 C.3 1 noname -0.0162 33 F2 6.4868 -20.2373 12.4552 F 1 noname -0.1588 34 C24 5.9608 -19.2454 14.4812 C.2 1 noname 0.0479 35 C25 5.6318 -20.6053 16.4662 C.2 1 noname -0.0059 36 C26 4.7008 -26.1383 -3.1374 C.3 1 noname 0.0004 37 C27 5.6667 -19.3443 15.8502 C.2 1 noname 0.0431 38 N5 5.1148 -27.0602 -2.0584 N.3 1 noname -0.3031 39 F3 5.4287 -18.2693 16.5482 F 1 noname -0.1629 40 C28 4.0807 -28.0852 -1.8023 C.3 1 noname -0.0015 41 C29 6.3967 -27.7022 -2.4144 C.3 1 noname -0.0015 42 C30 4.4987 -28.9851 -0.6303 C.3 1 noname -0.0378 43 C31 6.8926 -28.5831 -1.2593 C.3 1 noname -0.0378 44 C32 5.8456 -29.6600 -0.9343 C.3 1 noname -0.0418 45 C33 6.3035 -30.5040 0.2637 C.3 1 noname -0.0624 46 H1 5.9971 -24.4896 7.7300 H 1 noname 0.0671 47 H2 8.2391 -20.4747 6.2040 H 1 noname 0.0651 48 H3 7.9460 -20.8586 8.5660 H 1 noname 0.0640 49 H4 6.7130 -22.0556 10.2210 H 1 noname 0.1385 50 H5 9.7149 -23.4145 4.4412 H 1 noname 0.0666 51 H6 5.6889 -21.7335 2.5062 H 1 noname 0.0659 52 H7 10.5139 -25.0044 2.7902 H 1 noname 0.0840 53 H8 6.7789 -24.8425 12.2361 H 1 noname 0.1604 54 H9 7.4569 -24.9854 -0.6346 H 1 noname 0.0674 55 H10 6.4878 -23.7164 14.1681 H 1 noname 0.0860 56 H11 3.1978 -20.6074 -0.7075 H 1 noname 0.0535 57 H12 4.9408 -20.3054 -0.5726 H 1 noname 0.0535 58 H13 4.3368 -21.6024 -1.6325 H 1 noname 0.0535 59 H14 3.9068 -25.2993 -0.5595 H 1 noname 0.0572 60 H15 3.1988 -23.7603 -1.0995 H 1 noname 0.0572 61 H16 5.8558 -22.6693 16.1802 H 1 noname 0.0631 62 H17 2.6479 -25.7073 -2.5915 H 1 noname 0.0303 63 H18 3.4788 -24.3893 -3.4314 H 1 noname 0.0303 64 H19 5.9877 -18.3263 14.0342 H 1 noname 0.0684 65 H20 5.4197 -20.6843 17.4612 H 1 noname 0.0653 66 H21 4.3568 -26.7012 -4.0074 H 1 noname 0.0431 67 H22 5.5568 -25.5322 -3.4374 H 1 noname 0.0431 68 H23 3.9277 -28.6971 -2.6933 H 1 noname 0.0430 69 H24 3.1387 -27.6051 -1.5383 H 1 noname 0.0430 70 H25 6.2767 -28.3121 -3.3123 H 1 noname 0.0430 71 H26 7.1487 -26.9351 -2.6053 H 1 noname 0.0430 72 H27 4.5886 -28.3771 0.2716 H 1 noname 0.0282 73 H28 3.7366 -29.7481 -0.4723 H 1 noname 0.0282 74 H29 7.8306 -29.0601 -1.5473 H 1 noname 0.0282 75 H30 7.0646 -27.9581 -0.3813 H 1 noname 0.0282 76 H31 5.7286 -30.3140 -1.7992 H 1 noname 0.0301 77 H32 7.2525 -30.9889 0.0297 H 1 noname 0.0233 78 H33 6.4325 -29.8680 1.1407 H 1 noname 0.0233 79 H34 5.5575 -31.2689 0.4797 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 46 1 8 5 8 1 9 6 9 2 10 6 47 1 11 7 10 1 12 7 9 1 13 8 11 1 14 8 12 2 15 9 48 1 16 10 13 1 17 10 49 1 18 11 14 1 19 11 15 2 20 12 16 1 21 12 50 1 22 13 17 2 23 13 18 1 24 14 19 1 25 14 20 2 26 15 21 1 27 15 51 1 28 16 19 2 29 16 52 1 30 18 22 1 31 18 53 1 32 20 23 1 33 20 54 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 55 1 41 26 29 1 42 27 56 1 43 27 57 1 44 27 58 1 45 28 30 2 46 28 31 1 47 29 32 1 48 29 59 1 49 29 60 1 50 30 33 1 51 30 34 1 52 31 35 2 53 31 61 1 54 32 36 1 55 32 62 1 56 32 63 1 57 34 37 2 58 34 64 1 59 35 37 1 60 35 65 1 61 36 38 1 62 36 66 1 63 36 67 1 64 37 39 1 65 38 40 1 66 38 41 1 67 40 42 1 68 40 68 1 69 40 69 1 70 41 43 1 71 41 70 1 72 41 71 1 73 42 44 1 74 42 72 1 75 42 73 1 76 43 44 1 77 43 74 1 78 43 75 1 79 44 45 1 80 44 76 1 81 45 77 1 82 45 78 1 83 45 79 1 @SUBSTRUCTURE 1 noname 1