@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50446618 84 89 1 SMALL USER_CHARGES @ATOM 1 F1 11.2962 -21.7887 1.1432 F 1 noname -0.1530 2 C1 11.3532 -21.1727 2.2912 C.2 1 noname 0.0669 3 C2 10.3811 -21.3917 3.2963 C.2 1 noname 0.0544 4 C3 12.4051 -20.2667 2.5133 C.2 1 noname 0.0409 5 O1 9.3311 -22.2636 3.1713 O.3 1 noname -0.1899 6 C4 10.4541 -20.6506 4.4893 C.2 1 noname 0.0039 7 C5 12.4951 -19.5516 3.7273 C.2 1 noname 0.0057 8 C6 9.4420 -23.5186 2.6304 C.2 1 noname 0.0164 9 C7 11.4990 -19.7366 4.7024 C.2 1 noname -0.0130 10 N1 13.4630 -18.6886 3.9883 N.2 1 noname -0.2315 11 C8 8.4870 -23.9535 1.6864 C.2 1 noname 0.0038 12 C9 10.4870 -24.3845 3.0124 C.2 1 noname -0.0059 13 C10 14.7320 -18.8045 3.6714 C.2 1 noname 0.0597 14 C11 8.6389 -25.2425 1.1145 C.2 1 noname 0.0407 15 C12 7.4010 -23.1465 1.2855 C.2 1 noname 0.0234 16 C13 10.5849 -25.6525 2.4214 C.2 1 noname -0.0051 17 C14 15.6950 -17.8185 3.9844 C.2 1 noname 0.0908 18 N2 9.6709 -26.0344 1.4975 N.2 1 noname -0.2634 19 C15 7.7269 -25.6984 0.1505 C.2 1 noname 0.0346 20 C16 6.4779 -23.6054 0.3215 C.2 1 noname 0.0426 21 C17 17.0469 -18.0225 3.6575 C.2 1 noname 0.0475 22 C18 15.3809 -16.5945 4.6305 C.2 1 noname 0.0881 23 C19 6.6559 -24.8784 -0.2513 C.2 1 noname 0.0550 24 O2 5.4109 -22.8654 -0.1093 O.3 1 noname -0.2657 25 O3 17.4029 -19.1764 3.0316 O.3 1 noname -0.2625 26 N3 18.0119 -17.0825 3.9656 N.3 1 noname -0.0882 27 O4 14.2179 -16.2885 4.9735 O.2 1 noname -0.2815 28 N4 16.3479 -15.6845 4.8955 N.3 1 noname 0.0972 29 O5 5.7768 -25.2974 -1.1993 O.3 1 noname -0.2611 30 C20 5.0539 -21.6094 0.4716 C.3 1 noname 0.0424 31 C21 17.6418 -15.9034 4.5686 C.2 1 noname 0.0974 32 C22 19.3218 -17.3064 3.6446 C.2 1 noname 0.0186 33 C23 6.2708 -25.5963 -2.5062 C.3 1 noname 0.0547 34 O6 18.4628 -14.9984 4.8436 O.2 1 noname -0.2613 35 C24 20.2268 -17.9464 4.5386 C.2 1 noname 0.0234 36 C25 19.7598 -16.8874 2.3697 C.2 1 noname -0.0173 37 C26 5.0908 -25.7273 -3.4762 C.3 1 noname -0.0162 38 C27 21.5607 -18.1423 4.1057 C.2 1 noname -0.0168 39 C28 19.7947 -18.4053 5.8927 C.3 1 noname 0.4176 40 C29 21.0867 -17.0933 1.9667 C.2 1 noname -0.0490 41 C30 4.1567 -24.5052 -3.4021 C.3 1 noname 0.0004 42 C31 21.9876 -17.7213 2.8367 C.2 1 noname -0.0460 43 F2 20.7897 -18.9963 6.6367 F 1 noname -0.1660 44 F3 19.3367 -17.3523 6.6447 F 1 noname -0.1660 45 F4 18.7947 -19.3403 5.7897 F 1 noname -0.1660 46 N5 4.8847 -23.2192 -3.4631 N.3 1 noname -0.3031 47 C32 5.4566 -22.9861 -4.8060 C.3 1 noname -0.0018 48 C33 3.9587 -22.1212 -3.1130 C.3 1 noname -0.0018 49 C34 6.2576 -21.6751 -4.8230 C.3 1 noname -0.0403 50 C35 4.7006 -20.7781 -3.0740 C.3 1 noname -0.0403 51 C36 5.3535 -20.4971 -4.4339 C.3 1 noname -0.0509 52 H1 13.1061 -20.1226 1.7853 H 1 noname 0.0677 53 H2 9.7471 -20.7836 5.2124 H 1 noname 0.0652 54 H3 11.5410 -19.2156 5.5784 H 1 noname 0.0646 55 H4 11.1739 -24.0925 3.7074 H 1 noname 0.0666 56 H5 15.0410 -19.6535 3.1895 H 1 noname 0.0849 57 H6 7.2840 -22.2184 1.6925 H 1 noname 0.0659 58 H7 11.3429 -26.2834 2.6825 H 1 noname 0.0840 59 H8 7.8408 -26.6234 -0.2643 H 1 noname 0.0674 60 H9 18.3578 -19.2664 2.8366 H 1 noname 0.2193 61 H10 16.1059 -14.8534 5.3305 H 1 noname 0.1418 62 H11 5.8598 -20.8873 0.3376 H 1 noname 0.0535 63 H12 4.8458 -21.7334 1.5356 H 1 noname 0.0535 64 H13 4.1578 -21.2313 -0.0213 H 1 noname 0.0535 65 H14 6.8327 -26.5313 -2.4932 H 1 noname 0.0572 66 H15 6.9217 -24.7923 -2.8552 H 1 noname 0.0572 67 H16 19.1077 -16.4293 1.7307 H 1 noname 0.0639 68 H17 4.5197 -26.6192 -3.2171 H 1 noname 0.0303 69 H18 5.4717 -25.8412 -4.4901 H 1 noname 0.0303 70 H19 22.2387 -18.5963 4.7177 H 1 noname 0.0629 71 H20 21.3957 -16.7863 1.0427 H 1 noname 0.0623 72 H21 3.6207 -24.5632 -2.4531 H 1 noname 0.0431 73 H22 3.4267 -24.5632 -4.2111 H 1 noname 0.0431 74 H23 22.9546 -17.8732 2.5468 H 1 noname 0.0622 75 H24 4.6616 -22.9351 -5.5530 H 1 noname 0.0430 76 H25 6.1356 -23.7971 -5.0690 H 1 noname 0.0430 77 H26 3.1476 -22.0651 -3.8420 H 1 noname 0.0430 78 H27 3.5316 -22.3031 -2.1260 H 1 noname 0.0430 79 H28 7.0815 -21.7481 -4.1120 H 1 noname 0.0279 80 H29 6.6615 -21.5061 -5.8209 H 1 noname 0.0279 81 H30 5.4716 -20.8151 -2.3019 H 1 noname 0.0279 82 H31 3.9966 -19.9801 -2.8370 H 1 noname 0.0279 83 H32 4.5785 -20.3661 -5.1899 H 1 noname 0.0267 84 H33 5.9485 -19.5850 -4.3699 H 1 noname 0.0267 @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 52 1 8 5 8 1 9 6 9 2 10 6 53 1 11 7 10 1 12 7 9 1 13 8 11 1 14 8 12 2 15 9 54 1 16 10 13 2 17 11 14 1 18 11 15 2 19 12 16 1 20 12 55 1 21 13 17 1 22 13 56 1 23 14 18 1 24 14 19 2 25 15 20 1 26 15 57 1 27 16 18 2 28 16 58 1 29 17 21 2 30 17 22 1 31 19 23 1 32 19 59 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 60 1 42 26 31 1 43 26 32 1 44 28 31 1 45 28 61 1 46 29 33 1 47 30 62 1 48 30 63 1 49 30 64 1 50 31 34 2 51 32 35 2 52 32 36 1 53 33 37 1 54 33 65 1 55 33 66 1 56 35 38 1 57 35 39 1 58 36 40 2 59 36 67 1 60 37 41 1 61 37 68 1 62 37 69 1 63 38 42 2 64 38 70 1 65 39 43 1 66 39 44 1 67 39 45 1 68 40 42 1 69 40 71 1 70 41 46 1 71 41 72 1 72 41 73 1 73 42 74 1 74 46 47 1 75 46 48 1 76 47 49 1 77 47 75 1 78 47 76 1 79 48 50 1 80 48 77 1 81 48 78 1 82 49 51 1 83 49 79 1 84 49 80 1 85 50 51 1 86 50 81 1 87 50 82 1 88 51 83 1 89 51 84 1 @SUBSTRUCTURE 1 noname 1