@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50446620 81 86 1 SMALL USER_CHARGES @ATOM 1 F1 21.8172 -11.6183 5.7094 F 1 noname -0.1530 2 C1 22.6371 -11.4702 4.7064 C.2 1 noname 0.0669 3 C2 22.7591 -12.4792 3.7294 C.2 1 noname 0.0544 4 C3 23.3971 -10.2901 4.6154 C.2 1 noname 0.0409 5 O1 21.9760 -13.5992 3.8694 O.3 1 noname -0.1899 6 C4 23.6501 -12.2752 2.6524 C.2 1 noname 0.0039 7 C5 24.2941 -10.0921 3.5424 C.2 1 noname 0.0057 8 C6 22.1760 -14.7612 3.1784 C.2 1 noname 0.0164 9 C7 24.4081 -11.0971 2.5634 C.2 1 noname -0.0130 10 N1 25.0461 -9.0140 3.3725 N.2 1 noname -0.2315 11 C8 21.3149 -15.1272 2.1214 C.2 1 noname 0.0038 12 C9 23.2400 -15.6072 3.5435 C.2 1 noname -0.0059 13 C10 25.1830 -7.9469 4.1256 C.2 1 noname 0.0598 14 C11 21.5649 -16.3462 1.4415 C.2 1 noname 0.0407 15 C12 20.2288 -14.3231 1.7185 C.2 1 noname 0.0234 16 C13 23.4400 -16.8022 2.8375 C.2 1 noname -0.0051 17 C14 26.0430 -6.8799 3.7726 C.2 1 noname 0.0910 18 N2 22.6058 -17.1291 1.8195 N.2 1 noname -0.2634 19 C15 20.7418 -16.7401 0.3735 C.2 1 noname 0.0346 20 C16 19.3987 -14.7230 0.6555 C.2 1 noname 0.0426 21 C17 26.1600 -5.7528 4.6067 C.2 1 noname 0.0489 22 C18 26.8259 -6.8688 2.5876 C.2 1 noname 0.0881 23 C19 19.6697 -15.9270 -0.0314 C.2 1 noname 0.0550 24 O2 18.3606 -13.9120 0.3155 O.3 1 noname -0.2657 25 O3 25.4329 -5.7087 5.7557 O.3 1 noname -0.2624 26 N3 26.9939 -4.7027 4.2797 N.3 1 noname -0.0845 27 O4 26.8169 -7.8068 1.7606 O.2 1 noname -0.2815 28 N4 27.6319 -5.8207 2.3006 N.3 1 noname 0.0973 29 O5 18.9316 -16.3440 -1.0944 O.3 1 noname -0.2611 30 C20 17.0245 -14.3989 0.4616 C.3 1 noname 0.0424 31 C21 27.7279 -4.7497 3.1177 C.2 1 noname 0.0984 32 C22 27.0969 -3.6176 5.1037 C.2 1 noname 0.0305 33 C23 18.8906 -15.5319 -2.2713 C.3 1 noname 0.0547 34 O6 28.5029 -3.8306 2.7687 O.2 1 noname -0.2611 35 C24 26.2478 -2.4996 4.9508 C.2 1 noname 0.0702 36 C25 28.0679 -3.6136 6.1268 C.2 1 noname 0.0048 37 C26 18.2965 -16.3489 -3.4263 C.3 1 noname -0.0162 38 F2 25.3367 -2.4775 4.0178 F 1 noname -0.1553 39 C27 26.3738 -1.3934 5.8119 C.2 1 noname 0.0513 40 C28 28.1918 -2.5085 6.9849 C.2 1 noname -0.0024 41 C29 19.0395 -17.6859 -3.6063 C.3 1 noname 0.0004 42 C30 27.3447 -1.3964 6.8280 C.2 1 noname 0.0434 43 N5 20.5074 -17.5119 -3.6023 N.3 1 noname -0.3031 44 F3 27.4597 -0.3713 7.6230 F 1 noname -0.1633 45 C31 20.9744 -16.8498 -4.8393 C.3 1 noname -0.0018 46 C32 21.1654 -18.8249 -3.4452 C.3 1 noname -0.0018 47 C33 22.4884 -16.6017 -4.7652 C.3 1 noname -0.0403 48 C34 22.6864 -18.6478 -3.3272 C.3 1 noname -0.0403 49 C35 23.2324 -17.9297 -4.5682 C.3 1 noname -0.0509 50 H1 23.2910 -9.5751 5.3355 H 1 noname 0.0677 51 H2 23.7480 -12.9821 1.9234 H 1 noname 0.0652 52 H3 25.0470 -10.9710 1.7765 H 1 noname 0.0646 53 H4 23.8609 -15.3531 4.3116 H 1 noname 0.0666 54 H5 24.6529 -7.8799 4.9966 H 1 noname 0.0849 55 H6 20.0317 -13.4450 2.2005 H 1 noname 0.0659 56 H7 24.2090 -17.4241 3.0876 H 1 noname 0.0840 57 H8 20.9308 -17.6121 -0.1224 H 1 noname 0.0674 58 H9 25.5438 -4.8936 6.2878 H 1 noname 0.2193 59 H10 28.1559 -5.8407 1.4856 H 1 noname 0.1418 60 H11 16.8334 -14.6649 1.5036 H 1 noname 0.0535 61 H12 16.8545 -15.2709 -0.1713 H 1 noname 0.0535 62 H13 16.3304 -13.6119 0.1666 H 1 noname 0.0535 63 H14 19.8986 -15.2149 -2.5483 H 1 noname 0.0572 64 H15 18.2735 -14.6478 -2.1043 H 1 noname 0.0572 65 H16 28.6868 -4.4156 6.2459 H 1 noname 0.0641 66 H17 18.3545 -15.7668 -4.3453 H 1 noname 0.0303 67 H18 17.2474 -16.5569 -3.2123 H 1 noname 0.0303 68 H19 25.7587 -0.5854 5.6979 H 1 noname 0.0684 69 H20 28.8978 -2.5145 7.7220 H 1 noname 0.0653 70 H21 18.7154 -18.1589 -4.5353 H 1 noname 0.0431 71 H22 18.7544 -18.3309 -2.7742 H 1 noname 0.0431 72 H23 20.4814 -15.8857 -4.9562 H 1 noname 0.0430 73 H24 20.7494 -17.4707 -5.7083 H 1 noname 0.0430 74 H25 20.8074 -19.3078 -2.5351 H 1 noname 0.0430 75 H26 20.9384 -19.4658 -4.2992 H 1 noname 0.0430 76 H27 22.8254 -16.1297 -5.6882 H 1 noname 0.0279 77 H28 22.7034 -15.9376 -3.9261 H 1 noname 0.0279 78 H29 22.9124 -18.0588 -2.4371 H 1 noname 0.0279 79 H30 23.1604 -19.6258 -3.2361 H 1 noname 0.0279 80 H31 24.2974 -17.7357 -4.4391 H 1 noname 0.0267 81 H32 23.0874 -18.5607 -5.4471 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 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 39 1 58 36 40 2 59 36 65 1 60 37 41 1 61 37 66 1 62 37 67 1 63 39 42 2 64 39 68 1 65 40 42 1 66 40 69 1 67 41 43 1 68 41 70 1 69 41 71 1 70 42 44 1 71 43 45 1 72 43 46 1 73 45 47 1 74 45 72 1 75 45 73 1 76 46 48 1 77 46 74 1 78 46 75 1 79 47 49 1 80 47 76 1 81 47 77 1 82 48 49 1 83 48 78 1 84 48 79 1 85 49 80 1 86 49 81 1 @SUBSTRUCTURE 1 noname 1