@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50446615 87 92 1 SMALL USER_CHARGES @ATOM 1 F1 22.8289 -2.9995 5.1207 F 1 noname -0.1530 2 C1 23.6878 -3.1485 4.1497 C.2 1 noname 0.0669 3 C2 23.6608 -4.3035 3.3428 C.2 1 noname 0.0544 4 C3 24.6428 -2.1405 3.9217 C.2 1 noname 0.0409 5 O1 22.6947 -5.2444 3.6028 O.3 1 noname -0.1899 6 C4 24.5987 -4.4184 2.2928 C.2 1 noname 0.0039 7 C5 25.5858 -2.2604 2.8848 C.2 1 noname 0.0057 8 C6 22.7777 -6.5504 3.2048 C.2 1 noname 0.0164 9 C7 25.5526 -3.4114 2.0679 C.2 1 noname -0.0130 10 N1 26.4477 -1.2624 2.7539 N.2 1 noname -0.2315 11 C8 21.8577 -7.0673 2.2679 C.2 1 noname 0.0038 12 C9 23.7737 -7.3864 3.7438 C.2 1 noname -0.0059 13 C10 27.4507 -1.1043 1.9219 C.2 1 noname 0.0597 14 C11 21.9926 -8.4203 1.8669 C.2 1 noname 0.0407 15 C12 20.8296 -6.2813 1.7109 C.2 1 noname 0.0234 16 C13 23.8496 -8.7223 3.3249 C.2 1 noname -0.0051 17 C14 28.2736 0.0476 1.9460 C.2 1 noname 0.0907 18 N2 22.9706 -9.1902 2.4059 N.2 1 noname -0.2634 19 C15 21.1186 -8.9612 0.9100 C.2 1 noname 0.0346 20 C16 19.9426 -6.8242 0.7559 C.2 1 noname 0.0426 21 C17 29.3475 0.1807 1.0480 C.2 1 noname 0.0460 22 C18 28.0806 1.1216 2.8560 C.2 1 noname 0.0881 23 C19 20.0985 -8.1692 0.3580 C.2 1 noname 0.0550 24 O2 18.9355 -6.1032 0.1780 O.3 1 noname -0.2657 25 O3 29.5825 -0.8172 0.1531 O.3 1 noname -0.2626 26 N3 30.1615 1.2957 1.0620 N.3 1 noname -0.0973 27 O4 27.1615 1.1357 3.7050 O.2 1 noname -0.2815 28 N4 28.9005 2.1966 2.8430 N.3 1 noname 0.0972 29 O5 19.2945 -8.7181 -0.5898 O.3 1 noname -0.2611 30 C20 18.6275 -4.7592 0.5590 C.3 1 noname 0.0424 31 C21 29.9274 2.3008 1.9711 C.2 1 noname 0.0965 32 C22 31.1904 1.4127 0.1741 C.2 1 noname -0.0244 33 C23 17.9265 -8.9771 -0.2688 C.3 1 noname 0.0547 34 O6 30.6304 3.3348 2.0361 O.2 1 noname -0.2614 35 C24 30.9814 2.0307 -1.0748 C.2 1 noname -0.0264 36 C25 32.4714 0.9218 0.4952 C.2 1 noname -0.0264 37 C26 17.1945 -9.3940 -1.5507 C.3 1 noname -0.0162 38 C27 32.0394 2.1578 -1.9897 C.2 1 noname -0.0559 39 C28 33.5293 1.0488 -0.4207 C.2 1 noname -0.0559 40 C29 15.7145 -9.7110 -1.2777 C.3 1 noname 0.0004 41 C30 33.3203 1.6678 -1.6696 C.2 1 noname -0.0502 42 N5 15.0424 -8.6679 -0.4726 N.3 1 noname -0.3031 43 C31 34.4162 1.8149 -2.6396 C.3 1 noname -0.0019 44 C32 14.9514 -7.3859 -1.2036 C.3 1 noname -0.0015 45 C33 13.6934 -9.1349 -0.0926 C.3 1 noname -0.0015 46 C34 14.3193 -6.3099 -0.3095 C.3 1 noname -0.0378 47 C35 13.0153 -8.1178 0.8363 C.3 1 noname -0.0378 48 C36 12.9173 -6.7528 0.1374 C.3 1 noname -0.0418 49 C37 12.3023 -5.7108 1.0835 C.3 1 noname -0.0624 50 H1 24.6508 -1.3114 4.5188 H 1 noname 0.0677 51 H2 24.5867 -5.2364 1.6829 H 1 noname 0.0652 52 H3 26.2166 -3.5243 1.3029 H 1 noname 0.0646 53 H4 24.4366 -7.0243 4.4299 H 1 noname 0.0666 54 H5 27.6516 -1.8363 1.2380 H 1 noname 0.0849 55 H6 20.7256 -5.3073 1.9970 H 1 noname 0.0659 56 H7 24.5666 -9.3402 3.7079 H 1 noname 0.0840 57 H8 21.2256 -9.9312 0.6110 H 1 noname 0.0674 58 H9 30.3474 -0.6662 -0.4398 H 1 noname 0.2193 59 H10 28.7475 2.9137 3.4771 H 1 noname 0.1418 60 H11 19.4775 -4.1051 0.3601 H 1 noname 0.0535 61 H12 18.3705 -4.7161 1.6181 H 1 noname 0.0535 62 H13 17.7735 -4.4171 -0.0248 H 1 noname 0.0535 63 H14 17.4504 -8.0821 0.1341 H 1 noname 0.0572 64 H15 17.8625 -9.7800 0.4671 H 1 noname 0.0572 65 H16 30.0584 2.3928 -1.3167 H 1 noname 0.0639 66 H17 32.6363 0.4738 1.3982 H 1 noname 0.0639 67 H18 17.6744 -10.2830 -1.9637 H 1 noname 0.0303 68 H19 17.2695 -8.5900 -2.2827 H 1 noname 0.0303 69 H20 31.8763 2.6098 -2.8897 H 1 noname 0.0625 70 H21 34.4533 0.6919 -0.1757 H 1 noname 0.0625 71 H22 15.6754 -10.6559 -0.7337 H 1 noname 0.0431 72 H23 15.1964 -9.8389 -2.2296 H 1 noname 0.0431 73 H24 35.3472 1.3959 -2.2526 H 1 noname 0.0279 74 H25 34.1582 1.2970 -3.5645 H 1 noname 0.0279 75 H26 34.5732 2.8729 -2.8556 H 1 noname 0.0279 76 H27 14.3543 -7.5078 -2.1085 H 1 noname 0.0430 77 H28 15.9473 -7.0419 -1.4815 H 1 noname 0.0430 78 H29 13.0783 -9.2778 -0.9836 H 1 noname 0.0430 79 H30 13.7693 -10.0838 0.4393 H 1 noname 0.0430 80 H31 14.9533 -6.1579 0.5654 H 1 noname 0.0282 81 H32 14.2483 -5.3748 -0.8665 H 1 noname 0.0282 82 H33 12.0153 -8.4708 1.0904 H 1 noname 0.0282 83 H34 13.6023 -8.0218 1.7504 H 1 noname 0.0282 84 H35 12.2772 -6.8488 -0.7414 H 1 noname 0.0301 85 H36 11.3042 -6.0327 1.3835 H 1 noname 0.0233 86 H37 12.9262 -5.5987 1.9705 H 1 noname 0.0233 87 H38 12.2272 -4.7508 0.5715 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 50 1 8 5 8 1 9 6 9 2 10 6 51 1 11 7 10 1 12 7 9 1 13 8 11 1 14 8 12 2 15 9 52 1 16 10 13 2 17 11 14 1 18 11 15 2 19 12 16 1 20 12 53 1 21 13 17 1 22 13 54 1 23 14 18 1 24 14 19 2 25 15 20 1 26 15 55 1 27 16 18 2 28 16 56 1 29 17 21 2 30 17 22 1 31 19 23 1 32 19 57 1 33 20 24 1 34 20 23 2 35 21 25 1 36 21 26 1 37 22 27 2 38 22 28 1 39 23 29 1 40 24 30 1 41 25 58 1 42 26 31 1 43 26 32 1 44 28 31 1 45 28 59 1 46 29 33 1 47 30 60 1 48 30 61 1 49 30 62 1 50 31 34 2 51 32 35 2 52 32 36 1 53 33 37 1 54 33 63 1 55 33 64 1 56 35 38 1 57 35 65 1 58 36 39 2 59 36 66 1 60 37 40 1 61 37 67 1 62 37 68 1 63 38 41 2 64 38 69 1 65 39 41 1 66 39 70 1 67 40 42 1 68 40 71 1 69 40 72 1 70 41 43 1 71 42 44 1 72 42 45 1 73 43 73 1 74 43 74 1 75 43 75 1 76 44 46 1 77 44 76 1 78 44 77 1 79 45 47 1 80 45 78 1 81 45 79 1 82 46 48 1 83 46 80 1 84 46 81 1 85 47 48 1 86 47 82 1 87 47 83 1 88 48 49 1 89 48 84 1 90 49 85 1 91 49 86 1 92 49 87 1 @SUBSTRUCTURE 1 noname 1