@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50447883 58 63 1 SMALL USER_CHARGES @ATOM 1 F1 19.2882 -16.7308 6.1090 F 1 noname -0.1287 2 C1 19.7762 -17.1638 4.9830 C.2 1 noname 0.0773 3 N1 21.0042 -16.7567 4.5790 N.2 1 noname -0.2397 4 C2 19.0381 -18.0487 4.1800 C.2 1 noname 0.0177 5 C3 21.5622 -17.1707 3.4160 C.2 1 noname 0.0072 6 C4 19.5751 -18.5087 2.9560 C.2 1 noname 0.0017 7 C5 20.8591 -18.0537 2.5820 C.2 1 noname -0.0374 8 N2 18.8660 -19.3707 2.1540 N.3 1 noname -0.1279 9 C6 17.5869 -19.8937 2.5001 C.3 1 noname 0.0300 10 C7 19.3160 -19.8296 0.8820 C.3 1 noname 0.0057 11 C8 17.2759 -20.9736 1.4551 C.3 1 noname 0.0786 12 C9 18.1109 -20.5376 0.2550 C.3 1 noname -0.0117 13 O1 15.8868 -21.0536 1.1181 O.3 1 noname -0.2712 14 C10 15.0238 -21.4575 2.0872 C.2 1 noname -0.0021 15 C11 14.3357 -20.4965 2.8473 C.2 1 noname -0.0295 16 C12 14.8307 -22.8256 2.3472 C.2 1 noname -0.0532 17 C13 13.4927 -20.8934 3.9053 C.2 1 noname -0.0226 18 C14 13.9586 -23.2285 3.3743 C.2 1 noname -0.0536 19 N3 12.8396 -19.9844 4.6694 N.3 1 noname -0.0066 20 C15 13.2906 -22.2645 4.1494 C.2 1 noname -0.0699 21 C16 13.4046 -19.0013 5.4245 C.2 1 noname 0.0218 22 C17 14.7686 -18.7932 5.6825 C.2 1 noname 0.0667 23 C18 12.7025 -18.0772 6.2055 C.2 1 noname 0.0619 24 O2 15.7396 -19.4242 5.2105 O.2 1 noname -0.2824 25 N4 14.8955 -17.8322 6.5956 N.3 1 noname 0.0817 26 C19 13.6845 -17.3972 6.9456 C.2 1 noname 0.0739 27 C20 11.2994 -17.8471 6.2966 C.2 1 noname -0.0147 28 O3 13.5045 -16.4831 7.7797 O.2 1 noname -0.2850 29 C21 10.2573 -18.1251 5.3986 C.2 1 noname -0.0236 30 C22 10.6664 -17.2451 7.3917 C.2 1 noname -0.0808 31 C23 9.0633 -17.7381 6.0126 C.2 1 noname -0.0830 32 C24 10.2273 -18.6031 4.0716 C.2 1 noname -0.0371 33 N5 9.3373 -17.2160 7.2107 N.3 1 noname -0.0528 34 C25 7.8182 -17.8800 5.3807 C.2 1 noname -0.0434 35 C26 8.9872 -18.7531 3.4206 C.2 1 noname -0.0536 36 C27 7.7881 -18.4020 4.0737 C.2 1 noname -0.0511 37 H1 18.1131 -18.3477 4.4880 H 1 noname 0.0687 38 H2 22.4891 -16.8406 3.1490 H 1 noname 0.0840 39 H3 21.2880 -18.3606 1.7100 H 1 noname 0.0655 40 H4 17.5949 -20.3506 3.4901 H 1 noname 0.0461 41 H5 16.8429 -19.0956 2.4601 H 1 noname 0.0461 42 H6 20.1440 -20.5286 1.0060 H 1 noname 0.0435 43 H7 19.6150 -19.0006 0.2390 H 1 noname 0.0435 44 H8 17.6489 -21.9386 1.8071 H 1 noname 0.0622 45 H9 17.5428 -19.8296 -0.3499 H 1 noname 0.0307 46 H10 18.4179 -21.3916 -0.3499 H 1 noname 0.0307 47 H11 14.4727 -19.5044 2.6503 H 1 noname 0.0666 48 H12 15.3257 -23.5255 1.7943 H 1 noname 0.0650 49 H13 13.8166 -24.2215 3.5604 H 1 noname 0.0624 50 H14 11.8775 -20.0783 4.7234 H 1 noname 0.1343 51 H15 12.6665 -22.5644 4.8995 H 1 noname 0.0639 52 H16 15.7335 -17.5111 6.9607 H 1 noname 0.1407 53 H17 11.1323 -16.9090 8.2357 H 1 noname 0.0795 54 H18 11.0833 -18.8121 3.5626 H 1 noname 0.0629 55 H19 8.6882 -16.8610 7.8368 H 1 noname 0.1522 56 H20 6.9571 -17.5990 5.8507 H 1 noname 0.0642 57 H21 8.9572 -19.1060 2.4636 H 1 noname 0.0622 58 H22 6.8960 -18.5110 3.5907 H 1 noname 0.0623 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 2 6 4 37 1 7 5 7 2 8 5 38 1 9 6 8 1 10 6 7 1 11 7 39 1 12 8 9 1 13 8 10 1 14 9 11 1 15 9 40 1 16 9 41 1 17 10 12 1 18 10 42 1 19 10 43 1 20 11 13 1 21 11 12 1 22 11 44 1 23 12 45 1 24 12 46 1 25 13 14 1 26 14 15 2 27 14 16 1 28 15 17 1 29 15 47 1 30 16 18 2 31 16 48 1 32 17 19 1 33 17 20 2 34 18 20 1 35 18 49 1 36 19 21 1 37 19 50 1 38 20 51 1 39 21 22 1 40 21 23 2 41 22 24 2 42 22 25 1 43 23 26 1 44 23 27 1 45 25 26 1 46 25 52 1 47 26 28 2 48 27 29 1 49 27 30 2 50 29 31 2 51 29 32 1 52 30 33 1 53 30 53 1 54 31 34 1 55 31 33 1 56 32 35 2 57 32 54 1 58 33 55 1 59 34 36 2 60 34 56 1 61 35 36 1 62 35 57 1 63 36 58 1 @SUBSTRUCTURE 1 noname 1