@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50446591 89 94 1 SMALL USER_CHARGES @ATOM 1 F1 38.4375 -3.7893 1.8493 F 1 noname -0.1530 2 C1 38.2295 -2.9432 2.8204 C.2 1 noname 0.0669 3 C2 37.0534 -2.9872 3.6085 C.2 1 noname 0.0544 4 C3 39.1985 -1.9502 3.0524 C.2 1 noname 0.0409 5 O1 36.0214 -3.8742 3.4465 O.3 1 noname -0.1899 6 C4 36.8694 -2.0151 4.6076 C.2 1 noname 0.0039 7 C5 39.0064 -0.9731 4.0465 C.2 1 noname 0.0057 8 C6 36.1443 -5.1592 2.9955 C.2 1 noname 0.0164 9 C7 37.8344 -1.0200 4.8316 C.2 1 noname -0.0130 10 N1 39.9544 -0.0580 4.1846 N.2 1 noname -0.2315 11 C8 35.3653 -5.5871 1.8986 C.2 1 noname 0.0038 12 C9 37.0093 -6.0681 3.6356 C.2 1 noname -0.0059 13 C10 39.8514 1.1619 4.6606 C.2 1 noname 0.0597 14 C11 35.4942 -6.9292 1.4606 C.2 1 noname 0.0407 15 C12 34.4772 -4.7241 1.2246 C.2 1 noname 0.0234 16 C13 37.0972 -7.3841 3.1606 C.2 1 noname -0.0051 17 C14 40.9543 2.0420 4.7467 C.2 1 noname 0.0907 18 N2 36.3452 -7.7691 2.1007 N.2 1 noname -0.2634 19 C15 34.7411 -7.3881 0.3666 C.2 1 noname 0.0346 20 C16 33.7231 -5.1800 0.1226 C.2 1 noname 0.0426 21 C17 40.7793 3.3541 5.2207 C.2 1 noname 0.0462 22 C18 42.2733 1.6800 4.3667 C.2 1 noname 0.0881 23 C19 33.8591 -6.5171 -0.3003 C.2 1 noname 0.0550 24 O2 32.8421 -4.3890 -0.5623 O.3 1 noname -0.2657 25 O3 39.5352 3.7551 5.5988 O.3 1 noname -0.2625 26 N3 41.8403 4.2341 5.3018 N.3 1 noname -0.0977 27 O4 42.5653 0.5451 3.9308 O.2 1 noname -0.2815 28 N4 43.2893 2.5681 4.4658 N.3 1 noname 0.0972 29 O5 33.1370 -6.9380 -1.3722 O.3 1 noname -0.2611 30 C20 32.5710 -3.0349 -0.1912 C.3 1 noname 0.0424 31 C21 43.0963 3.8262 4.9228 C.2 1 noname 0.0967 32 C22 41.6432 5.5112 5.7528 C.2 1 noname -0.0307 33 C23 32.2290 -8.0320 -1.2232 C.3 1 noname 0.0547 34 O6 44.0973 4.5762 4.9768 O.2 1 noname -0.2613 35 C24 41.3272 6.5443 4.8368 C.2 1 noname -0.0252 36 C25 41.7392 5.7973 7.1369 C.2 1 noname -0.0252 37 C26 31.3729 -8.1520 -2.4932 C.3 1 noname -0.0162 38 C27 41.1141 7.8524 5.3119 C.2 1 noname -0.0677 39 C28 41.2171 6.2623 3.3938 C.3 1 noname 0.0069 40 C29 41.5221 7.1134 7.5899 C.2 1 noname -0.0677 41 C30 42.0612 4.7333 8.1049 C.3 1 noname 0.0069 42 C31 30.7338 -6.8029 -2.8682 C.3 1 noname 0.0005 43 C32 41.2111 8.1374 6.6830 C.2 1 noname -0.0573 44 N5 30.0738 -6.1619 -1.7121 N.3 1 noname -0.3006 45 C33 28.8207 -6.8558 -1.3540 C.3 1 noname 0.0111 46 C34 29.7857 -4.7478 -2.0190 C.3 1 noname 0.0111 47 C35 28.1686 -6.1728 -0.1430 C.3 1 noname 0.0108 48 C36 29.1486 -4.0688 -0.7990 C.3 1 noname 0.0108 49 N6 27.8916 -4.7557 -0.4489 N.3 1 noname -0.3037 50 C37 27.2665 -4.1036 0.7140 C.3 1 noname -0.0132 51 H1 40.0425 -1.9251 2.4775 H 1 noname 0.0677 52 H2 36.0213 -2.0281 5.1756 H 1 noname 0.0652 53 H3 37.6763 -0.3320 5.5677 H 1 noname 0.0646 54 H4 37.5673 -5.7731 4.4377 H 1 noname 0.0666 55 H5 38.9333 1.4970 4.9617 H 1 noname 0.0849 56 H6 34.3792 -3.7570 1.5356 H 1 noname 0.0659 57 H7 37.7222 -8.0521 3.6127 H 1 noname 0.0840 58 H8 34.8391 -8.3531 0.0506 H 1 noname 0.0674 59 H9 39.4762 4.6792 5.9178 H 1 noname 0.2193 60 H10 44.1813 2.2951 4.2018 H 1 noname 0.1418 61 H11 33.4810 -2.4358 -0.2502 H 1 noname 0.0535 62 H12 32.1690 -2.9938 0.8227 H 1 noname 0.0535 63 H13 31.8330 -2.6198 -0.8782 H 1 noname 0.0535 64 H14 31.5699 -7.8580 -0.3701 H 1 noname 0.0572 65 H15 32.7759 -8.9640 -1.0691 H 1 noname 0.0572 66 H16 30.5948 -8.8980 -2.3332 H 1 noname 0.0303 67 H17 32.0059 -8.4800 -3.3182 H 1 noname 0.0303 68 H18 40.8861 8.6034 4.6599 H 1 noname 0.0625 69 H19 40.9631 7.1624 2.8309 H 1 noname 0.0280 70 H20 42.1681 5.8784 3.0219 H 1 noname 0.0280 71 H21 40.4391 5.5164 3.2239 H 1 noname 0.0280 72 H22 41.5891 7.3304 8.5850 H 1 noname 0.0625 73 H23 42.0962 5.1204 9.1250 H 1 noname 0.0280 74 H24 41.3031 3.9513 8.0570 H 1 noname 0.0280 75 H25 43.0352 4.3023 7.8650 H 1 noname 0.0280 76 H26 30.0198 -6.9519 -3.6781 H 1 noname 0.0431 77 H27 31.5318 -6.1509 -3.2291 H 1 noname 0.0431 78 H28 41.0551 9.0875 7.0190 H 1 noname 0.0622 79 H29 29.0316 -7.8918 -1.0890 H 1 noname 0.0443 80 H30 28.1246 -6.8378 -2.1940 H 1 noname 0.0443 81 H31 29.1056 -4.6757 -2.8700 H 1 noname 0.0443 82 H32 30.7147 -4.2297 -2.2610 H 1 noname 0.0443 83 H33 27.2345 -6.6857 0.0870 H 1 noname 0.0443 84 H34 28.8386 -6.2507 0.7160 H 1 noname 0.0443 85 H35 28.9416 -3.0267 -1.0459 H 1 noname 0.0443 86 H36 29.8476 -4.1057 0.0380 H 1 noname 0.0443 87 H37 27.0494 -3.0616 0.4791 H 1 noname 0.0394 88 H38 26.3314 -4.6086 0.9591 H 1 noname 0.0394 89 H39 27.9325 -4.1446 1.5791 H 1 noname 0.0394 @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 51 1 8 5 8 1 9 6 9 2 10 6 52 1 11 7 10 1 12 7 9 1 13 8 11 1 14 8 12 2 15 9 53 1 16 10 13 2 17 11 14 1 18 11 15 2 19 12 16 1 20 12 54 1 21 13 17 1 22 13 55 1 23 14 18 1 24 14 19 2 25 15 20 1 26 15 56 1 27 16 18 2 28 16 57 1 29 17 21 2 30 17 22 1 31 19 23 1 32 19 58 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 59 1 42 26 31 1 43 26 32 1 44 28 31 1 45 28 60 1 46 29 33 1 47 30 61 1 48 30 62 1 49 30 63 1 50 31 34 2 51 32 35 2 52 32 36 1 53 33 37 1 54 33 64 1 55 33 65 1 56 35 38 1 57 35 39 1 58 36 40 2 59 36 41 1 60 37 42 1 61 37 66 1 62 37 67 1 63 38 43 2 64 38 68 1 65 39 69 1 66 39 70 1 67 39 71 1 68 40 43 1 69 40 72 1 70 41 73 1 71 41 74 1 72 41 75 1 73 42 44 1 74 42 76 1 75 42 77 1 76 43 78 1 77 44 45 1 78 44 46 1 79 45 47 1 80 45 79 1 81 45 80 1 82 46 48 1 83 46 81 1 84 46 82 1 85 47 49 1 86 47 83 1 87 47 84 1 88 48 49 1 89 48 85 1 90 48 86 1 91 49 50 1 92 50 87 1 93 50 88 1 94 50 89 1 @SUBSTRUCTURE 1 noname 1