@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50446607 84 89 1 SMALL USER_CHARGES @ATOM 1 F1 33.4329 -3.3439 5.4599 F 1 noname -0.1530 2 C1 33.1738 -4.4909 6.0270 C.2 1 noname 0.0669 3 C2 33.4088 -5.6978 5.3370 C.2 1 noname 0.0544 4 C3 32.6518 -4.4999 7.3320 C.2 1 noname 0.0409 5 O1 33.9018 -5.6028 4.0581 O.3 1 noname -0.1899 6 C4 33.1058 -6.9168 5.9851 C.2 1 noname 0.0039 7 C5 32.3498 -5.7198 7.9750 C.2 1 noname 0.0057 8 C6 34.1797 -6.6587 3.2331 C.2 1 noname 0.0164 9 C7 32.5927 -6.9247 7.2931 C.2 1 noname -0.0130 10 N1 31.8627 -5.8048 9.2041 N.2 1 noname -0.2315 11 C8 33.4397 -6.8317 2.0421 C.2 1 noname 0.0038 12 C9 35.2327 -7.5417 3.5381 C.2 1 noname -0.0059 13 C10 31.1387 -4.9297 9.8631 C.2 1 noname 0.0597 14 C11 33.7686 -7.9196 1.1952 C.2 1 noname 0.0407 15 C12 32.3916 -5.9637 1.6742 C.2 1 noname 0.0234 16 C13 35.5137 -8.6027 2.6652 C.2 1 noname -0.0051 17 C14 30.6976 -5.1507 11.1882 C.2 1 noname 0.0907 18 N2 34.7796 -8.7576 1.5352 N.2 1 noname -0.2634 19 C15 33.0536 -8.1266 0.0042 C.2 1 noname 0.0346 20 C16 31.6736 -6.1656 0.4762 C.2 1 noname 0.0426 21 C17 29.8846 -4.2037 11.8353 C.2 1 noname 0.0462 22 C18 31.0296 -6.3097 11.9372 C.2 1 noname 0.0881 23 C19 32.0105 -7.2526 -0.3547 C.2 1 noname 0.0550 24 O2 30.6455 -5.3566 0.0733 O.3 1 noname -0.2657 25 O3 29.5325 -3.0736 11.1643 O.3 1 noname -0.2625 26 N3 29.4375 -4.4026 13.1263 N.3 1 noname -0.0977 27 O4 31.7435 -7.2296 11.4803 O.2 1 noname -0.2815 28 N4 30.5805 -6.4676 13.2033 N.3 1 noname 0.0972 29 O5 31.3125 -7.4315 -1.5076 O.3 1 noname -0.2611 30 C20 30.1435 -4.2885 0.8813 C.3 1 noname 0.0424 31 C21 29.7985 -5.5426 13.8043 C.2 1 noname 0.0967 32 C22 28.6265 -3.4786 13.7263 C.2 1 noname -0.0307 33 C23 30.6455 -8.6755 -1.7416 C.3 1 noname 0.0547 34 O6 29.4284 -5.7795 14.9764 O.2 1 noname -0.2613 35 C24 27.2194 -3.5845 13.5984 C.2 1 noname -0.0252 36 C25 29.1904 -2.4085 14.4634 C.2 1 noname -0.0252 37 C26 29.7164 -8.5344 -2.9555 C.3 1 noname -0.0162 38 C27 26.3914 -2.6195 14.2034 C.2 1 noname -0.0677 39 C28 26.6174 -4.6945 12.8364 C.3 1 noname 0.0069 40 C29 28.3434 -1.4545 15.0604 C.2 1 noname -0.0677 41 C30 30.6514 -2.2855 14.6104 C.3 1 noname 0.0069 42 C31 28.8254 -7.2844 -2.8435 C.3 1 noname 0.0004 43 C32 26.9503 -1.5594 14.9325 C.2 1 noname -0.0573 44 N5 28.1573 -7.2103 -1.5314 N.3 1 noname -0.3031 45 C33 27.1213 -8.2373 -1.3534 C.3 1 noname -0.0017 46 C34 27.4293 -5.9473 -1.3674 C.3 1 noname -0.0017 47 C35 26.2513 -7.7132 -0.2053 C.3 1 noname -0.0392 48 C36 26.5133 -6.2033 -0.1693 C.3 1 noname -0.0392 49 H1 32.4957 -3.6148 7.8160 H 1 noname 0.0677 50 H2 33.2547 -7.8057 5.5091 H 1 noname 0.0652 51 H3 32.3857 -7.8177 7.7451 H 1 noname 0.0646 52 H4 35.7847 -7.4127 4.3862 H 1 noname 0.0666 53 H5 30.8696 -4.0607 9.3952 H 1 noname 0.0849 54 H6 32.1476 -5.1806 2.2813 H 1 noname 0.0659 55 H7 36.2676 -9.2556 2.8782 H 1 noname 0.0840 56 H8 33.2956 -8.9096 -0.6036 H 1 noname 0.0674 57 H9 28.9615 -2.4536 11.6653 H 1 noname 0.2193 58 H10 30.8245 -7.2676 13.6934 H 1 noname 0.1418 59 H11 30.9294 -3.5554 1.0724 H 1 noname 0.0535 60 H12 29.7644 -4.6765 1.8274 H 1 noname 0.0535 61 H13 29.3295 -3.7965 0.3504 H 1 noname 0.0535 62 H14 30.0444 -8.9455 -0.8705 H 1 noname 0.0572 63 H15 31.3714 -9.4664 -1.9355 H 1 noname 0.0572 64 H16 29.0894 -9.4234 -3.0305 H 1 noname 0.0303 65 H17 30.3204 -8.4534 -3.8595 H 1 noname 0.0303 66 H18 25.3764 -2.6864 14.1155 H 1 noname 0.0625 67 H19 25.5283 -4.6244 12.8275 H 1 noname 0.0280 68 H20 26.9753 -4.6694 11.8075 H 1 noname 0.0280 69 H21 26.9003 -5.6444 13.2915 H 1 noname 0.0280 70 H22 28.7393 -0.6784 15.5925 H 1 noname 0.0625 71 H23 30.9194 -1.4044 15.1965 H 1 noname 0.0280 72 H24 31.0443 -3.1704 15.1145 H 1 noname 0.0280 73 H25 31.1143 -2.2004 13.6265 H 1 noname 0.0280 74 H26 28.0873 -7.2943 -3.6474 H 1 noname 0.0431 75 H27 29.4573 -6.4033 -2.9644 H 1 noname 0.0431 76 H28 26.3433 -0.8644 15.3695 H 1 noname 0.0622 77 H29 27.5642 -9.2002 -1.0973 H 1 noname 0.0430 78 H30 26.5142 -8.3322 -2.2553 H 1 noname 0.0430 79 H31 28.1143 -5.1222 -1.1693 H 1 noname 0.0430 80 H32 26.8263 -5.7302 -2.2513 H 1 noname 0.0430 81 H33 25.1992 -7.9232 -0.3983 H 1 noname 0.0280 82 H34 26.5582 -8.1662 0.7386 H 1 noname 0.0280 83 H35 25.5862 -5.6362 -0.2583 H 1 noname 0.0280 84 H36 27.0302 -5.9382 0.7536 H 1 noname 0.0280 @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 39 1 58 36 40 2 59 36 41 1 60 37 42 1 61 37 64 1 62 37 65 1 63 38 43 2 64 38 66 1 65 39 67 1 66 39 68 1 67 39 69 1 68 40 43 1 69 40 70 1 70 41 71 1 71 41 72 1 72 41 73 1 73 42 44 1 74 42 74 1 75 42 75 1 76 43 76 1 77 44 45 1 78 44 46 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