@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50446606 78 83 1 SMALL USER_CHARGES @ATOM 1 F1 10.0203 -13.1107 1.4021 F 1 noname -0.1530 2 C1 10.1082 -12.3057 2.4252 C.2 1 noname 0.0669 3 C2 9.0932 -12.2506 3.4092 C.2 1 noname 0.0544 4 C3 11.2332 -11.4676 2.5212 C.2 1 noname 0.0409 5 O1 7.9471 -13.0006 3.3763 O.3 1 noname -0.1899 6 C4 9.2181 -11.3316 4.4663 C.2 1 noname 0.0039 7 C5 11.3622 -10.5526 3.5892 C.2 1 noname 0.0057 8 C6 7.9240 -14.3326 3.0603 C.2 1 noname 0.0164 9 C7 10.3441 -10.4955 4.5583 C.2 1 noname -0.0130 10 N1 12.3842 -9.7235 3.7533 N.2 1 noname -0.2315 11 C8 7.0980 -14.7875 2.0093 C.2 1 noname 0.0038 12 C9 8.6980 -15.2545 3.7914 C.2 1 noname -0.0059 13 C10 13.4342 -9.5105 2.9923 C.2 1 noname 0.0597 14 C11 7.0909 -16.1735 1.7094 C.2 1 noname 0.0407 15 C12 6.2969 -13.9144 1.2454 C.2 1 noname 0.0234 16 C13 8.6480 -16.6145 3.4554 C.2 1 noname -0.0051 17 C14 14.4381 -8.5734 3.3324 C.2 1 noname 0.0907 18 N2 7.8559 -17.0265 2.4354 N.2 1 noname -0.2634 19 C15 6.2988 -16.6645 0.6594 C.2 1 noname 0.0346 20 C16 5.5008 -14.4054 0.1894 C.2 1 noname 0.0426 21 C17 15.5441 -8.3754 2.4864 C.2 1 noname 0.0460 22 C18 14.4021 -7.7883 4.5154 C.2 1 noname 0.0881 23 C19 5.5068 -15.7834 -0.1035 C.2 1 noname 0.0550 24 O2 4.6948 -13.6074 -0.5755 O.3 1 noname -0.2657 25 O3 15.6301 -9.1003 1.3384 O.3 1 noname -0.2626 26 N3 16.5331 -7.4653 2.8024 N.3 1 noname -0.0970 27 O4 13.4761 -7.8643 5.3515 O.2 1 noname -0.2815 28 N4 15.3901 -6.9053 4.7905 N.3 1 noname 0.0972 29 O5 4.7367 -16.2084 -1.1445 O.3 1 noname -0.2611 30 C20 4.5017 -12.2163 -0.3075 C.3 1 noname 0.0424 31 C21 16.4441 -6.7333 3.9615 C.2 1 noname 0.0965 32 C22 17.6001 -7.2923 1.9705 C.2 1 noname -0.0180 33 C23 4.1147 -17.4954 -1.1524 C.3 1 noname 0.0547 34 O6 17.3080 -5.8932 4.3026 O.2 1 noname -0.2614 35 C24 17.5290 -6.3722 0.9045 C.2 1 noname -0.0078 36 C25 18.7801 -8.0383 2.1635 C.2 1 noname -0.0078 37 C26 3.1236 -17.5583 -2.3234 C.3 1 noname -0.0162 38 C27 18.6250 -6.2012 0.0415 C.2 1 noname 0.0023 39 C28 19.8761 -7.8672 1.3005 C.2 1 noname 0.0023 40 C29 2.2036 -16.3253 -2.3453 C.3 1 noname 0.0004 41 C30 19.8000 -6.9492 0.2376 C.2 1 noname 0.0308 42 N5 1.5645 -16.1142 -1.0333 N.3 1 noname -0.3031 43 F2 20.8160 -6.7921 -0.5623 F 1 noname -0.1652 44 C31 0.5214 -17.1072 -0.7402 C.3 1 noname -0.0017 45 C32 0.8584 -14.8292 -0.9752 C.3 1 noname -0.0017 46 C33 -0.3325 -16.4641 0.3577 C.3 1 noname -0.0392 47 C34 -0.0506 -14.9611 0.2487 C.3 1 noname -0.0392 48 H1 11.9552 -11.5246 1.8032 H 1 noname 0.0677 49 H2 8.4861 -11.2715 5.1744 H 1 noname 0.0652 50 H3 10.4161 -9.8395 5.3374 H 1 noname 0.0646 51 H4 9.2910 -14.9385 4.5605 H 1 noname 0.0666 52 H5 13.5311 -10.0354 2.1213 H 1 noname 0.0849 53 H6 6.2968 -12.9154 1.4544 H 1 noname 0.0659 54 H7 9.2039 -17.2935 3.9755 H 1 noname 0.0840 55 H8 6.3058 -17.6614 0.4454 H 1 noname 0.0674 56 H9 16.4191 -8.9143 0.7884 H 1 noname 0.2193 57 H10 15.3411 -6.3822 5.6045 H 1 noname 0.1418 58 H11 5.4467 -11.6792 -0.3934 H 1 noname 0.0535 59 H12 4.0897 -12.0782 0.6935 H 1 noname 0.0535 60 H13 3.7987 -11.8122 -1.0354 H 1 noname 0.0535 61 H14 3.5696 -17.6513 -0.2193 H 1 noname 0.0572 62 H15 4.8626 -18.2804 -1.2713 H 1 noname 0.0572 63 H16 16.6789 -5.8262 0.7565 H 1 noname 0.0640 64 H17 18.8430 -8.7062 2.9325 H 1 noname 0.0640 65 H18 2.5226 -18.4633 -2.2354 H 1 noname 0.0303 66 H19 3.6816 -17.5953 -3.2594 H 1 noname 0.0303 67 H20 18.5650 -5.5321 -0.7274 H 1 noname 0.0653 68 H21 20.7271 -8.4112 1.4485 H 1 noname 0.0653 69 H22 1.4495 -16.4492 -3.1233 H 1 noname 0.0431 70 H23 2.8095 -15.4502 -2.5873 H 1 noname 0.0431 71 H24 0.9594 -18.0432 -0.3932 H 1 noname 0.0430 72 H25 -0.0975 -17.2882 -1.6212 H 1 noname 0.0430 73 H26 1.5594 -14.0021 -0.8552 H 1 noname 0.0430 74 H27 0.2504 -14.6801 -1.8702 H 1 noname 0.0430 75 H28 -1.3896 -16.6761 0.1928 H 1 noname 0.0280 76 H29 -0.0256 -16.8291 1.3378 H 1 noname 0.0280 77 H30 0.4763 -14.6191 1.1398 H 1 noname 0.0280 78 H31 -0.9706 -14.3920 0.1138 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 48 1 8 5 8 1 9 6 9 2 10 6 49 1 11 7 10 1 12 7 9 1 13 8 11 1 14 8 12 2 15 9 50 1 16 10 13 2 17 11 14 1 18 11 15 2 19 12 16 1 20 12 51 1 21 13 17 1 22 13 52 1 23 14 18 1 24 14 19 2 25 15 20 1 26 15 53 1 27 16 18 2 28 16 54 1 29 17 21 2 30 17 22 1 31 19 23 1 32 19 55 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 56 1 42 26 31 1 43 26 32 1 44 28 31 1 45 28 57 1 46 29 33 1 47 30 58 1 48 30 59 1 49 30 60 1 50 31 34 2 51 32 35 2 52 32 36 1 53 33 37 1 54 33 61 1 55 33 62 1 56 35 38 1 57 35 63 1 58 36 39 2 59 36 64 1 60 37 40 1 61 37 65 1 62 37 66 1 63 38 41 2 64 38 67 1 65 39 41 1 66 39 68 1 67 40 42 1 68 40 69 1 69 40 70 1 70 41 43 1 71 42 44 1 72 42 45 1 73 44 46 1 74 44 71 1 75 44 72 1 76 45 47 1 77 45 73 1 78 45 74 1 79 46 47 1 80 46 75 1 81 46 76 1 82 47 77 1 83 47 78 1 @SUBSTRUCTURE 1 noname 1