@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50446613 84 89 1 SMALL USER_CHARGES @ATOM 1 F1 10.7685 -15.6495 1.7598 F 1 noname -0.1530 2 C1 10.7924 -14.7295 2.6848 C.2 1 noname 0.0669 3 C2 9.6584 -14.4664 3.4878 C.2 1 noname 0.0544 4 C3 11.9664 -13.9724 2.8478 C.2 1 noname 0.0409 5 O1 8.4554 -15.1074 3.3578 O.3 1 noname -0.1899 6 C4 9.7244 -13.4345 4.4408 C.2 1 noname 0.0039 7 C5 12.0273 -12.9304 3.8008 C.2 1 noname 0.0057 8 C6 8.3164 -16.4573 3.1869 C.2 1 noname 0.0164 9 C7 10.8973 -12.6804 4.6018 C.2 1 noname -0.0130 10 N1 13.0682 -12.1324 3.9848 N.2 1 noname -0.2315 11 C8 7.5374 -16.9472 2.1160 C.2 1 noname 0.0038 12 C9 8.9103 -17.3602 4.0909 C.2 1 noname -0.0059 13 C10 14.1651 -11.9974 3.2729 C.2 1 noname 0.0597 14 C11 7.3763 -18.3501 1.9810 C.2 1 noname 0.0407 15 C12 6.9304 -16.0942 1.1730 C.2 1 noname 0.0234 16 C13 8.7223 -18.7381 3.9079 C.2 1 noname -0.0051 17 C14 15.1611 -11.0434 3.5899 C.2 1 noname 0.0907 18 N2 7.9683 -19.1841 2.8730 N.2 1 noname -0.2634 19 C15 6.6103 -18.8751 0.9271 C.2 1 noname 0.0346 20 C16 6.1834 -16.6212 0.1041 C.2 1 noname 0.0426 21 C17 16.3040 -10.9133 2.7800 C.2 1 noname 0.0460 22 C18 15.0730 -10.1623 4.6999 C.2 1 noname 0.0881 23 C19 6.0083 -18.0170 -0.0147 C.2 1 noname 0.0550 24 O2 5.6173 -15.7412 -0.7677 O.3 1 noname -0.2657 25 O3 16.4410 -11.7303 1.7011 O.3 1 noname -0.2626 26 N3 17.2759 -9.9733 3.0580 N.3 1 noname -0.0970 27 O4 14.1070 -10.1673 5.4950 O.2 1 noname -0.2815 28 N4 16.0500 -9.2593 4.9460 N.3 1 noname 0.0972 29 O5 5.2563 -18.4700 -1.0566 O.3 1 noname -0.2611 30 C20 5.9713 -15.7761 -2.1536 C.3 1 noname 0.0424 31 C21 17.1379 -9.1513 4.1520 C.2 1 noname 0.0965 32 C22 18.3649 -9.8463 2.2491 C.2 1 noname -0.0180 33 C23 4.5922 -19.7339 -1.0556 C.3 1 noname 0.0547 34 O6 17.9848 -8.2813 4.4591 O.2 1 noname -0.2614 35 C24 19.5278 -10.6062 2.4921 C.2 1 noname -0.0078 36 C25 18.3388 -8.9512 1.1602 C.2 1 noname -0.0078 37 C26 3.8032 -19.8639 -2.3655 C.3 1 noname -0.0162 38 C27 20.6527 -10.4652 1.6622 C.2 1 noname 0.0023 39 C28 19.4637 -8.8102 0.3302 C.2 1 noname 0.0023 40 C29 2.8102 -18.6979 -2.5265 C.3 1 noname 0.0004 41 C30 20.6237 -9.5652 0.5823 C.2 1 noname 0.0308 42 N5 1.9672 -18.8448 -3.7334 N.3 1 noname -0.3031 43 F2 21.6696 -9.4271 -0.1815 F 1 noname -0.1652 44 C31 0.8642 -17.8618 -3.6663 C.3 1 noname -0.0015 45 C32 2.7522 -18.6198 -4.9673 C.3 1 noname -0.0015 46 C33 -0.0857 -18.0287 -4.8602 C.3 1 noname -0.0378 47 C34 1.8722 -18.8067 -6.2132 C.3 1 noname -0.0378 48 C35 0.6841 -17.8327 -6.1751 C.3 1 noname -0.0418 49 C36 -0.2468 -18.0666 -7.3741 C.3 1 noname -0.0624 50 H1 12.7733 -14.1744 2.2579 H 1 noname 0.0677 51 H2 8.9094 -13.2254 5.0178 H 1 noname 0.0652 52 H3 10.9212 -11.9314 5.2958 H 1 noname 0.0646 53 H4 9.4683 -17.0172 4.8719 H 1 noname 0.0666 54 H5 14.2941 -12.5823 2.4459 H 1 noname 0.0849 55 H6 7.0373 -15.0812 1.2511 H 1 noname 0.0659 56 H7 9.1482 -19.4031 4.5550 H 1 noname 0.0840 57 H8 6.4983 -19.8860 0.8431 H 1 noname 0.0674 58 H9 17.2619 -11.5992 1.1831 H 1 noname 0.2193 59 H10 15.9639 -8.6703 5.7100 H 1 noname 0.1418 60 H11 5.6603 -16.7120 -2.6165 H 1 noname 0.0535 61 H12 7.0492 -15.6551 -2.2676 H 1 noname 0.0535 62 H13 5.4693 -14.9541 -2.6626 H 1 noname 0.0535 63 H14 3.9062 -19.7968 -0.2086 H 1 noname 0.0572 64 H15 5.3162 -20.5478 -0.9996 H 1 noname 0.0572 65 H16 19.5567 -11.2581 3.2782 H 1 noname 0.0640 66 H17 17.5008 -8.3992 0.9733 H 1 noname 0.0640 67 H18 3.2562 -20.8068 -2.3625 H 1 noname 0.0303 68 H19 4.5141 -19.8638 -3.1904 H 1 noname 0.0303 69 H20 21.4916 -11.0161 1.8482 H 1 noname 0.0653 70 H21 19.4377 -8.1552 -0.4526 H 1 noname 0.0653 71 H22 3.3582 -17.7538 -2.5684 H 1 noname 0.0431 72 H23 2.1702 -18.6868 -1.6424 H 1 noname 0.0431 73 H24 1.2642 -16.8458 -3.6623 H 1 noname 0.0430 74 H25 0.2912 -18.0167 -2.7513 H 1 noname 0.0430 75 H26 3.1721 -17.6117 -4.9702 H 1 noname 0.0430 76 H27 3.5671 -19.3397 -5.0292 H 1 noname 0.0430 77 H28 -0.5207 -19.0286 -4.8342 H 1 noname 0.0282 78 H29 -0.8847 -17.2897 -4.7902 H 1 noname 0.0282 79 H30 2.4681 -18.6186 -7.1071 H 1 noname 0.0282 80 H31 1.5052 -19.8336 -6.2391 H 1 noname 0.0282 81 H32 1.0611 -16.8097 -6.2181 H 1 noname 0.0301 82 H33 0.2971 -17.8856 -8.3020 H 1 noname 0.0233 83 H34 -0.6138 -19.0936 -7.3670 H 1 noname 0.0233 84 H35 -1.0938 -17.3826 -7.3180 H 1 noname 0.0233 @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 50 1 8 5 8 1 9 6 9 2 10 6 51 1 11 7 10 1 12 7 9 1 13 8 11 1 14 8 12 2 15 9 52 1 16 10 13 2 17 11 14 1 18 11 15 2 19 12 16 1 20 12 53 1 21 13 17 1 22 13 54 1 23 14 18 1 24 14 19 2 25 15 20 1 26 15 55 1 27 16 18 2 28 16 56 1 29 17 21 2 30 17 22 1 31 19 23 1 32 19 57 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 58 1 42 26 31 1 43 26 32 1 44 28 31 1 45 28 59 1 46 29 33 1 47 30 60 1 48 30 61 1 49 30 62 1 50 31 34 2 51 32 35 2 52 32 36 1 53 33 37 1 54 33 63 1 55 33 64 1 56 35 38 1 57 35 65 1 58 36 39 2 59 36 66 1 60 37 40 1 61 37 67 1 62 37 68 1 63 38 41 2 64 38 69 1 65 39 41 1 66 39 70 1 67 40 42 1 68 40 71 1 69 40 72 1 70 41 43 1 71 42 44 1 72 42 45 1 73 44 46 1 74 44 73 1 75 44 74 1 76 45 47 1 77 45 75 1 78 45 76 1 79 46 48 1 80 46 77 1 81 46 78 1 82 47 48 1 83 47 79 1 84 47 80 1 85 48 49 1 86 48 81 1 87 49 82 1 88 49 83 1 89 49 84 1 @SUBSTRUCTURE 1 noname 1