@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50439771 79 83 1 SMALL USER_CHARGES @ATOM 1 F1 9.8954 -1.9384 5.4694 F 1 noname -0.1536 2 C1 9.9473 -1.3093 4.3274 C.2 1 noname 0.0621 3 C2 9.1412 -1.7212 3.2474 C.2 1 noname 0.0523 4 C3 10.8303 -0.2252 4.1764 C.2 1 noname 0.0275 5 O1 8.2872 -2.7772 3.3945 O.3 1 noname -0.1901 6 C4 9.2132 -1.0221 2.0264 C.2 1 noname -0.0008 7 C5 10.9043 0.4748 2.9574 C.2 1 noname -0.0130 8 C6 8.4781 -3.9222 2.6715 C.2 1 noname 0.0164 9 C7 10.0912 0.0639 1.8794 C.2 1 noname -0.0266 10 N1 11.8053 1.4849 2.8595 N.3 1 noname -0.1294 11 C8 7.5110 -4.3412 1.7304 C.2 1 noname 0.0038 12 C9 9.6301 -4.7032 2.8845 C.2 1 noname -0.0059 13 C10 11.6243 2.6740 2.2285 C.2 1 noname 0.0847 14 C11 7.7460 -5.5403 1.0104 C.2 1 noname 0.0407 15 C12 6.3359 -3.6062 1.4745 C.2 1 noname 0.0234 16 C13 9.8081 -5.8843 2.1485 C.2 1 noname -0.0051 17 O2 10.5451 2.9831 1.6735 O.2 1 noname -0.2617 18 N2 12.6212 3.5791 2.1885 N.3 1 noname 0.0753 19 N3 8.8720 -6.2593 1.2445 N.2 1 noname -0.2634 20 C14 6.8219 -5.9793 0.0484 C.2 1 noname 0.0346 21 C15 5.4048 -4.0511 0.5194 C.2 1 noname 0.0426 22 N4 13.7552 3.3461 2.6946 N.2 1 noname -0.2649 23 C16 5.6558 -5.2332 -0.2115 C.2 1 noname 0.0550 24 O3 4.3077 -3.2751 0.2995 O.3 1 noname -0.2657 25 C17 14.7283 4.1752 2.6237 C.2 1 noname 0.0234 26 O4 4.7657 -5.6032 -1.1745 O.3 1 noname -0.2611 27 C18 2.9976 -3.8210 0.4775 C.3 1 noname 0.0424 28 C19 15.9713 3.8902 3.1627 C.2 1 noname 0.0006 29 C20 5.2027 -6.2092 -2.3935 C.3 1 noname 0.0547 30 C21 17.1723 4.4243 2.6087 C.2 1 noname 0.0114 31 C22 16.0423 3.0392 4.2908 C.2 1 noname -0.0297 32 C23 4.0806 -6.1231 -3.4405 C.3 1 noname -0.0162 33 C24 18.4044 4.0743 3.2138 C.2 1 noname -0.0201 34 C25 17.1613 5.3264 1.4167 C.3 1 noname 0.4167 35 C26 17.2753 2.7083 4.8699 C.2 1 noname -0.0523 36 C27 3.4465 -4.7210 -3.4825 C.3 1 noname 0.0004 37 C28 18.4583 3.2273 4.3299 C.2 1 noname -0.0459 38 F2 18.4073 5.6844 0.9537 F 1 noname -0.1661 39 F3 16.5272 4.7224 0.3567 F 1 noname -0.1661 40 F4 16.5172 6.5025 1.7148 F 1 noname -0.1661 41 N5 4.4635 -3.6539 -3.3914 N.3 1 noname -0.3031 42 C29 5.2265 -3.5228 -4.6505 C.3 1 noname -0.0018 43 C30 3.8304 -2.3677 -3.0384 C.3 1 noname -0.0018 44 C31 6.3545 -2.4957 -4.4714 C.3 1 noname -0.0403 45 C32 4.9115 -1.3037 -2.7963 C.3 1 noname -0.0403 46 C33 5.7744 -1.1366 -4.0553 C.3 1 noname -0.0509 47 H1 11.4233 0.0568 4.9585 H 1 noname 0.0671 48 H2 8.6261 -1.3081 1.2413 H 1 noname 0.0651 49 H3 10.1422 0.5479 0.9824 H 1 noname 0.0640 50 H4 12.6543 1.3649 3.3136 H 1 noname 0.1385 51 H5 10.3301 -4.4162 3.5686 H 1 noname 0.0666 52 H6 6.1529 -2.7371 1.9796 H 1 noname 0.0659 53 H7 10.6391 -6.4593 2.2926 H 1 noname 0.0840 54 H8 12.4652 4.4232 1.7365 H 1 noname 0.1604 55 H9 7.0049 -6.8383 -0.4705 H 1 noname 0.0674 56 H10 14.5822 5.0333 2.1477 H 1 noname 0.0859 57 H11 2.2665 -3.0270 0.3266 H 1 noname 0.0535 58 H12 2.8015 -4.6141 -0.2424 H 1 noname 0.0535 59 H13 2.8885 -4.2140 1.4886 H 1 noname 0.0535 60 H14 6.0767 -5.6811 -2.7815 H 1 noname 0.0572 61 H15 5.4627 -7.2552 -2.2244 H 1 noname 0.0572 62 H16 15.1901 2.6533 4.6999 H 1 noname 0.0629 63 H17 4.4905 -6.3701 -4.4195 H 1 noname 0.0303 64 H18 3.3065 -6.8501 -3.1935 H 1 noname 0.0303 65 H19 19.2814 4.4384 2.8418 H 1 noname 0.0629 66 H20 17.3102 2.0913 5.6820 H 1 noname 0.0622 67 H21 2.8584 -4.6109 -4.3955 H 1 noname 0.0431 68 H22 2.7724 -4.6429 -2.6274 H 1 noname 0.0431 69 H23 19.3583 2.9883 4.7480 H 1 noname 0.0622 70 H24 4.5664 -3.2057 -5.4605 H 1 noname 0.0430 71 H25 5.6745 -4.4798 -4.9154 H 1 noname 0.0430 72 H26 3.1644 -2.0397 -3.8384 H 1 noname 0.0430 73 H27 3.2523 -2.4807 -2.1203 H 1 noname 0.0430 74 H28 7.0415 -2.8487 -3.7013 H 1 noname 0.0279 75 H29 6.8975 -2.3866 -5.4104 H 1 noname 0.0279 76 H30 5.5405 -1.6156 -1.9613 H 1 noname 0.0279 77 H31 4.4384 -0.3526 -2.5513 H 1 noname 0.0279 78 H32 5.1604 -0.7405 -4.8653 H 1 noname 0.0267 79 H33 6.5874 -0.4405 -3.8503 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 47 1 8 5 8 1 9 6 9 2 10 6 48 1 11 7 10 1 12 7 9 1 13 8 11 1 14 8 12 2 15 9 49 1 16 10 13 1 17 10 50 1 18 11 14 1 19 11 15 2 20 12 16 1 21 12 51 1 22 13 17 2 23 13 18 1 24 14 19 1 25 14 20 2 26 15 21 1 27 15 52 1 28 16 19 2 29 16 53 1 30 18 22 1 31 18 54 1 32 20 23 1 33 20 55 1 34 21 24 1 35 21 23 2 36 22 25 2 37 23 26 1 38 24 27 1 39 25 28 1 40 25 56 1 41 26 29 1 42 27 57 1 43 27 58 1 44 27 59 1 45 28 30 2 46 28 31 1 47 29 32 1 48 29 60 1 49 29 61 1 50 30 33 1 51 30 34 1 52 31 35 2 53 31 62 1 54 32 36 1 55 32 63 1 56 32 64 1 57 33 37 2 58 33 65 1 59 34 38 1 60 34 39 1 61 34 40 1 62 35 37 1 63 35 66 1 64 36 41 1 65 36 67 1 66 36 68 1 67 37 69 1 68 41 42 1 69 41 43 1 70 42 44 1 71 42 70 1 72 42 71 1 73 43 45 1 74 43 72 1 75 43 73 1 76 44 46 1 77 44 74 1 78 44 75 1 79 45 46 1 80 45 76 1 81 45 77 1 82 46 78 1 83 46 79 1 @SUBSTRUCTURE 1 noname 1