@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50446593 83 88 1 SMALL USER_CHARGES @ATOM 1 F1 10.4930 -1.5822 1.4063 F 1 noname -0.1530 2 C1 11.4529 -1.7042 2.2783 C.2 1 noname 0.0669 3 C2 11.3719 -2.6611 3.3104 C.2 1 noname 0.0544 4 C3 12.5708 -0.8562 2.1804 C.2 1 noname 0.0409 5 O1 10.2668 -3.4620 3.4244 O.3 1 noname -0.1899 6 C4 12.4148 -2.7341 4.2554 C.2 1 noname 0.0039 7 C5 13.6257 -0.9421 3.1084 C.2 1 noname 0.0057 8 C6 10.2678 -4.7380 2.9244 C.2 1 noname 0.0164 9 C7 13.5347 -1.8900 4.1514 C.2 1 noname -0.0130 10 N1 14.6307 -0.0951 2.9394 N.2 1 noname -0.2315 11 C8 9.4278 -5.0849 1.8415 C.2 1 noname 0.0038 12 C9 11.0788 -5.7249 3.5175 C.2 1 noname -0.0059 13 C10 15.8056 -0.0441 3.5255 C.2 1 noname 0.0597 14 C11 9.4658 -6.4168 1.3555 C.2 1 noname 0.0407 15 C12 8.5638 -4.1579 1.2226 C.2 1 noname 0.0234 16 C13 11.0687 -7.0288 3.0025 C.2 1 noname -0.0051 17 C14 16.7625 0.9519 3.2145 C.2 1 noname 0.0907 18 N2 10.2747 -7.3287 1.9476 N.2 1 noname -0.2634 19 C15 8.6717 -6.7958 0.2606 C.2 1 noname 0.0346 20 C16 7.7727 -4.5288 0.1146 C.2 1 noname 0.0426 21 C17 18.0204 0.9539 3.8455 C.2 1 noname 0.0462 22 C18 16.5315 1.9899 2.2726 C.2 1 noname 0.0881 23 C19 7.8337 -5.8527 -0.3623 C.2 1 noname 0.0550 24 O2 6.9347 -3.6648 -0.5362 O.3 1 noname -0.2657 25 O3 18.2954 -0.0199 4.7535 O.3 1 noname -0.2626 26 N3 18.9714 1.9129 3.5546 N.3 1 noname -0.0957 27 O4 15.4535 2.1079 1.6476 O.2 1 noname -0.2815 28 N4 17.4844 2.9129 2.0106 N.3 1 noname 0.0972 29 O5 7.0897 -6.1937 -1.4472 O.3 1 noname -0.2611 30 C20 6.7827 -2.2958 -0.1502 C.3 1 noname 0.0424 31 C21 18.6873 2.8909 2.6286 C.2 1 noname 0.0966 32 C22 20.1873 1.8909 4.1826 C.2 1 noname -0.0152 33 C23 6.1057 -7.2246 -1.3382 C.3 1 noname 0.0547 34 O6 19.5033 3.7879 2.3197 O.2 1 noname -0.2614 35 C24 21.3362 1.4430 3.4966 C.2 1 noname -0.0250 36 C25 20.3053 2.2990 5.5286 C.2 1 noname -0.0250 37 C26 5.3186 -7.3055 -2.6551 C.3 1 noname -0.0162 38 C27 22.5841 1.4110 4.1427 C.2 1 noname -0.0512 39 C28 21.5512 2.2560 6.1786 C.2 1 noname -0.0512 40 C29 4.7826 -5.9255 -3.0790 C.3 1 noname 0.0005 41 C30 22.6911 1.8151 5.4847 C.2 1 noname -0.0534 42 N5 4.0816 -5.2445 -1.9700 N.3 1 noname -0.3006 43 C31 2.7436 -5.8245 -1.7350 C.3 1 noname 0.0111 44 C32 3.9406 -3.8035 -2.2580 C.3 1 noname 0.0111 45 C33 2.0786 -5.1234 -0.5399 C.3 1 noname 0.0108 46 C34 3.3016 -3.1034 -1.0500 C.3 1 noname 0.0108 47 N6 1.9645 -3.6734 -0.7969 N.3 1 noname -0.3037 48 C35 1.3425 -3.0014 0.3570 C.3 1 noname -0.0132 49 H1 12.6167 -0.1691 1.4255 H 1 noname 0.0677 50 H2 12.3588 -3.4000 5.0254 H 1 noname 0.0652 51 H3 14.2757 -1.9650 4.8485 H 1 noname 0.0646 52 H4 11.6717 -5.4998 4.3155 H 1 noname 0.0666 53 H5 16.0415 -0.7510 4.2245 H 1 noname 0.0849 54 H6 8.5117 -3.2039 1.5756 H 1 noname 0.0659 55 H7 11.6546 -7.7508 3.4226 H 1 noname 0.0840 56 H8 8.7117 -7.7527 -0.0922 H 1 noname 0.0674 57 H9 19.1843 0.0300 5.1626 H 1 noname 0.2193 58 H10 17.3004 3.6099 1.3607 H 1 noname 0.1418 59 H11 7.7406 -1.7747 -0.2091 H 1 noname 0.0535 60 H12 6.3916 -2.2307 0.8667 H 1 noname 0.0535 61 H13 6.0787 -1.8138 -0.8281 H 1 noname 0.0535 62 H14 5.4137 -6.9955 -0.5251 H 1 noname 0.0572 63 H15 6.5796 -8.1895 -1.1461 H 1 noname 0.0572 64 H16 21.2642 1.1401 2.5237 H 1 noname 0.0639 65 H17 19.4812 2.6210 6.0406 H 1 noname 0.0639 66 H18 4.4916 -8.0045 -2.5370 H 1 noname 0.0303 67 H19 5.9806 -7.6774 -3.4390 H 1 noname 0.0303 68 H20 23.4110 1.0921 3.6377 H 1 noname 0.0623 69 H21 21.6281 2.5451 7.1556 H 1 noname 0.0623 70 H22 4.1206 -6.0385 -3.9389 H 1 noname 0.0431 71 H23 5.6406 -5.3225 -3.3830 H 1 noname 0.0431 72 H24 23.5970 1.7891 5.9547 H 1 noname 0.0622 73 H25 2.8306 -6.8874 -1.5079 H 1 noname 0.0443 74 H26 2.1166 -5.6994 -2.6209 H 1 noname 0.0443 75 H27 3.3146 -3.6505 -3.1389 H 1 noname 0.0443 76 H28 4.9225 -3.3654 -2.4379 H 1 noname 0.0443 77 H29 1.0836 -5.5454 -0.3949 H 1 noname 0.0443 78 H30 2.6745 -5.3024 0.3570 H 1 noname 0.0443 79 H31 3.2115 -2.0374 -1.2679 H 1 noname 0.0443 80 H32 3.9445 -3.2374 -0.1769 H 1 noname 0.0443 81 H33 1.2285 -1.9364 0.1451 H 1 noname 0.0394 82 H34 0.3545 -3.4254 0.5391 H 1 noname 0.0394 83 H35 1.9564 -3.1253 1.2511 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 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 72 1 71 42 43 1 72 42 44 1 73 43 45 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 47 1 83 46 79 1 84 46 80 1 85 47 48 1 86 48 81 1 87 48 82 1 88 48 83 1 @SUBSTRUCTURE 1 noname 1