@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50446623 84 89 1 SMALL USER_CHARGES @ATOM 1 F1 19.9320 -2.5536 5.2884 F 1 noname -0.1530 2 C1 20.8689 -2.4875 4.3824 C.2 1 noname 0.0669 3 C2 21.0719 -3.5565 3.4865 C.2 1 noname 0.0544 4 C3 21.6699 -1.3336 4.3125 C.2 1 noname 0.0409 5 O1 20.2349 -4.6394 3.5875 O.3 1 noname -0.1899 6 C4 22.0888 -3.4424 2.5136 C.2 1 noname 0.0039 7 C5 22.6868 -1.2205 3.3386 C.2 1 noname 0.0057 8 C6 20.4968 -5.8703 3.0546 C.2 1 noname 0.0164 9 C7 22.8877 -2.2894 2.4456 C.2 1 noname -0.0130 10 N1 23.4797 -0.1675 3.1936 N.2 1 noname -0.2315 11 C8 19.6878 -6.3823 2.0177 C.2 1 noname 0.0038 12 C9 21.5537 -6.6452 3.5686 C.2 1 noname -0.0059 13 C10 23.4547 0.9974 3.8026 C.2 1 noname 0.0597 14 C11 19.9788 -7.6752 1.5127 C.2 1 noname 0.0407 15 C12 18.6158 -5.6512 1.4657 C.2 1 noname 0.0234 16 C13 21.7967 -7.9181 3.0317 C.2 1 noname -0.0051 17 C14 24.3846 2.0244 3.5157 C.2 1 noname 0.0907 18 N2 21.0097 -8.3871 2.0318 N.2 1 noname -0.2634 19 C15 19.2018 -8.2171 0.4758 C.2 1 noname 0.0346 20 C16 17.8368 -6.1892 0.4198 C.2 1 noname 0.0426 21 C17 24.3056 3.2594 4.1837 C.2 1 noname 0.0460 22 C18 25.4275 1.8915 2.5627 C.2 1 noname 0.0881 23 C19 18.1347 -7.4781 -0.0650 C.2 1 noname 0.0550 24 O2 16.7928 -5.5212 -0.1600 O.3 1 noname -0.2657 25 O3 23.3246 3.4445 5.1077 O.3 1 noname -0.2626 26 N3 25.1985 4.2784 3.9157 N.3 1 noname -0.0973 27 O4 25.6104 0.8455 1.9008 O.2 1 noname -0.2815 28 N4 26.2844 2.9125 2.3268 N.3 1 noname 0.0972 29 O5 17.3977 -8.0061 -1.0749 O.3 1 noname -0.2611 30 C20 16.4327 -4.1882 0.2119 C.3 1 noname 0.0424 31 C21 26.1874 4.0915 2.9798 C.2 1 noname 0.0965 32 C22 25.1014 5.4674 4.5747 C.2 1 noname -0.0244 33 C23 16.3307 -8.8930 -0.7309 C.3 1 noname 0.0547 34 O6 27.0234 4.9765 2.6908 O.2 1 noname -0.2614 35 C24 24.2884 6.4994 4.0638 C.2 1 noname -0.0264 36 C25 25.8034 5.6734 5.7797 C.2 1 noname -0.0264 37 C26 15.5477 -9.2489 -2.0028 C.3 1 noname -0.0162 38 C27 24.1794 7.7204 4.7488 C.2 1 noname -0.0559 39 C28 25.6933 6.8964 6.4637 C.2 1 noname -0.0559 40 C29 14.9637 -7.9859 -2.6588 C.3 1 noname 0.0004 41 C30 24.8803 7.9275 5.9528 C.2 1 noname -0.0502 42 N5 14.0747 -7.2559 -1.7298 N.3 1 noname -0.3031 43 C31 24.7533 9.2135 6.6568 C.3 1 noname -0.0019 44 C32 13.9177 -5.8579 -2.1797 C.3 1 noname -0.0018 45 C33 12.7527 -7.9119 -1.6347 C.3 1 noname -0.0018 46 C34 13.0746 -5.0639 -1.1717 C.3 1 noname -0.0403 47 C35 11.8597 -7.1828 -0.6197 C.3 1 noname -0.0403 48 C36 11.6926 -5.7119 -1.0196 C.3 1 noname -0.0509 49 H1 21.5038 -0.5756 4.9745 H 1 noname 0.0677 50 H2 22.2478 -4.1964 1.8447 H 1 noname 0.0652 51 H3 23.6167 -2.2274 1.7327 H 1 noname 0.0646 52 H4 22.1377 -6.2862 4.3236 H 1 noname 0.0666 53 H5 22.7337 1.1755 4.5036 H 1 noname 0.0849 54 H6 18.4038 -4.7192 1.8247 H 1 noname 0.0659 55 H7 22.5606 -8.4901 3.3917 H 1 noname 0.0840 56 H8 19.4117 -9.1471 0.1119 H 1 noname 0.0674 57 H9 23.3155 4.3275 5.5327 H 1 noname 0.2193 58 H10 26.9864 2.7945 1.6689 H 1 noname 0.1418 59 H11 17.2717 -3.5102 0.0479 H 1 noname 0.0535 60 H12 16.1337 -4.1571 1.2609 H 1 noname 0.0535 61 H13 15.5948 -3.8622 -0.4029 H 1 noname 0.0535 62 H14 15.6547 -8.4170 -0.0169 H 1 noname 0.0572 63 H15 16.7307 -9.8079 -0.2919 H 1 noname 0.0572 64 H16 23.7754 6.3605 3.1929 H 1 noname 0.0639 65 H17 26.3933 4.9335 6.1598 H 1 noname 0.0639 66 H18 14.7487 -9.9449 -1.7508 H 1 noname 0.0303 67 H19 16.2227 -9.7339 -2.7077 H 1 noname 0.0303 68 H20 23.5874 8.4604 4.3699 H 1 noname 0.0625 69 H21 26.2073 7.0325 7.3347 H 1 noname 0.0625 70 H22 14.4227 -8.2619 -3.5647 H 1 noname 0.0431 71 H23 15.8016 -7.3469 -2.9427 H 1 noname 0.0431 72 H24 25.3532 9.2245 7.5688 H 1 noname 0.0279 73 H25 25.0922 10.0215 6.0079 H 1 noname 0.0279 74 H26 23.7092 9.3825 6.9229 H 1 noname 0.0279 75 H27 13.4386 -5.8289 -3.1606 H 1 noname 0.0430 76 H28 14.8996 -5.3869 -2.2517 H 1 noname 0.0430 77 H29 12.2617 -7.9118 -2.6106 H 1 noname 0.0430 78 H30 12.8707 -8.9418 -1.3007 H 1 noname 0.0430 79 H31 13.5786 -5.0599 -0.2047 H 1 noname 0.0279 80 H32 12.9606 -4.0379 -1.5206 H 1 noname 0.0279 81 H33 12.3176 -7.2408 0.3682 H 1 noname 0.0279 82 H34 10.8807 -7.6628 -0.5867 H 1 noname 0.0279 83 H35 11.1256 -5.1858 -0.2506 H 1 noname 0.0267 84 H36 11.1546 -5.6488 -1.9666 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 49 1 8 5 8 1 9 6 9 2 10 6 50 1 11 7 10 1 12 7 9 1 13 8 11 1 14 8 12 2 15 9 51 1 16 10 13 2 17 11 14 1 18 11 15 2 19 12 16 1 20 12 52 1 21 13 17 1 22 13 53 1 23 14 18 1 24 14 19 2 25 15 20 1 26 15 54 1 27 16 18 2 28 16 55 1 29 17 21 2 30 17 22 1 31 19 23 1 32 19 56 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 57 1 42 26 31 1 43 26 32 1 44 28 31 1 45 28 58 1 46 29 33 1 47 30 59 1 48 30 60 1 49 30 61 1 50 31 34 2 51 32 35 2 52 32 36 1 53 33 37 1 54 33 62 1 55 33 63 1 56 35 38 1 57 35 64 1 58 36 39 2 59 36 65 1 60 37 40 1 61 37 66 1 62 37 67 1 63 38 41 2 64 38 68 1 65 39 41 1 66 39 69 1 67 40 42 1 68 40 70 1 69 40 71 1 70 41 43 1 71 42 44 1 72 42 45 1 73 43 72 1 74 43 73 1 75 43 74 1 76 44 46 1 77 44 75 1 78 44 76 1 79 45 47 1 80 45 77 1 81 45 78 1 82 46 48 1 83 46 79 1 84 46 80 1 85 47 48 1 86 47 81 1 87 47 82 1 88 48 83 1 89 48 84 1 @SUBSTRUCTURE 1 noname 1