@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50446610 87 92 1 SMALL USER_CHARGES @ATOM 1 F1 13.2682 -23.5235 5.5578 F 1 noname -0.1530 2 C1 14.1942 -23.7154 4.6588 C.2 1 noname 0.0669 3 C2 14.1731 -24.8685 3.8478 C.2 1 noname 0.0544 4 C3 15.2102 -22.7543 4.5118 C.2 1 noname 0.0409 5 O1 13.1430 -25.7585 4.0388 O.3 1 noname -0.1899 6 C4 15.1891 -25.0324 2.8797 C.2 1 noname 0.0039 7 C5 16.2262 -22.9223 3.5528 C.2 1 noname 0.0057 8 C6 13.0660 -26.9805 3.4349 C.2 1 noname 0.0164 9 C7 16.2042 -24.0723 2.7348 C.2 1 noname -0.0130 10 N1 17.1402 -21.9642 3.4838 N.2 1 noname -0.2315 11 C8 12.2139 -27.1855 2.3288 C.2 1 noname 0.0038 12 C9 13.8270 -28.0485 3.9439 C.2 1 noname -0.0059 13 C10 18.2362 -21.8892 2.7638 C.2 1 noname 0.0597 14 C11 12.1669 -28.4775 1.7458 C.2 1 noname 0.0407 15 C12 11.4188 -26.1553 1.7868 C.2 1 noname 0.0234 16 C13 13.7379 -29.3076 3.3309 C.2 1 noname -0.0051 17 C14 19.1042 -20.7730 2.8199 C.2 1 noname 0.0908 18 N2 12.9219 -29.4785 2.2619 N.2 1 noname -0.2634 19 C15 11.3437 -28.7185 0.6328 C.2 1 noname 0.0346 20 C16 10.5837 -26.4013 0.6818 C.2 1 noname 0.0426 21 C17 20.2753 -20.7430 2.0419 C.2 1 noname 0.0475 22 C18 18.8672 -19.6399 3.6420 C.2 1 noname 0.0881 23 C19 10.5636 -27.6844 0.0888 C.2 1 noname 0.0550 24 O2 9.8246 -25.3712 0.2199 O.3 1 noname -0.2657 25 O3 20.5562 -21.8060 1.2409 O.3 1 noname -0.2625 26 N3 21.1353 -19.6619 2.0759 N.3 1 noname -0.0882 27 O4 17.8641 -19.5369 4.3811 O.2 1 noname -0.2815 28 N4 19.7382 -18.6049 3.6610 N.3 1 noname 0.0972 29 O5 9.8016 -27.9724 -1.0011 O.3 1 noname -0.2611 30 C20 8.3995 -25.4821 0.2669 C.3 1 noname 0.0424 31 C21 20.8582 -18.5998 2.9050 C.2 1 noname 0.0974 32 C22 22.2813 -19.6669 1.3289 C.2 1 noname 0.0186 33 C23 10.0395 -27.2723 -2.2251 C.3 1 noname 0.0547 34 O6 21.6072 -17.6017 2.9981 O.2 1 noname -0.2613 35 C24 22.3323 -19.1568 0.0000 C.2 1 noname 0.0234 36 C25 23.4363 -20.2179 1.9220 C.2 1 noname -0.0173 37 C26 9.0974 -27.8272 -3.3002 C.3 1 noname -0.0162 38 C27 23.5663 -19.2247 -0.6910 C.2 1 noname -0.0168 39 C28 21.1271 -18.5707 -0.6570 C.3 1 noname 0.4176 40 C29 24.6463 -20.2728 1.2150 C.2 1 noname -0.0490 41 C30 9.2984 -27.0771 -4.6272 C.3 1 noname 0.0004 42 C31 24.7103 -19.7757 -0.0929 C.2 1 noname -0.0460 43 F2 21.3421 -18.1206 -1.9401 F 1 noname -0.1660 44 F3 20.1250 -19.5047 -0.7470 F 1 noname -0.1660 45 F4 20.6621 -17.4906 0.0510 F 1 noname -0.1660 46 N5 8.5763 -27.7201 -5.7452 N.3 1 noname -0.3031 47 C32 7.1112 -27.5861 -5.5832 C.3 1 noname -0.0015 48 C33 9.0033 -27.0921 -7.0133 C.3 1 noname -0.0015 49 C34 6.3711 -28.2761 -6.7392 C.3 1 noname -0.0378 50 C35 8.3292 -27.7711 -8.2143 C.3 1 noname -0.0378 51 C36 6.8021 -27.6670 -8.0822 C.3 1 noname -0.0418 52 C37 6.1110 -28.3940 -9.2452 C.3 1 noname -0.0624 53 H1 15.2102 -21.9252 5.1079 H 1 noname 0.0677 54 H2 15.1931 -25.8514 2.2717 H 1 noname 0.0652 55 H3 16.9221 -24.2193 2.0248 H 1 noname 0.0646 56 H4 14.4380 -27.9104 4.7481 H 1 noname 0.0666 57 H5 18.4772 -22.6642 2.1438 H 1 noname 0.0849 58 H6 11.4348 -25.2213 2.1989 H 1 noname 0.0659 59 H7 14.2859 -30.0915 3.6860 H 1 noname 0.0840 60 H8 11.3177 -29.6475 0.2098 H 1 noname 0.0674 61 H9 21.3802 -21.7260 0.7169 H 1 noname 0.2193 62 H10 19.5551 -17.8468 4.2361 H 1 noname 0.1418 63 H11 8.0695 -25.6421 1.2950 H 1 noname 0.0535 64 H12 8.0514 -26.3062 -0.3570 H 1 noname 0.0535 65 H13 7.9634 -24.5541 -0.1020 H 1 noname 0.0535 66 H14 11.0735 -27.4192 -2.5431 H 1 noname 0.0572 67 H15 9.8485 -26.2051 -2.1041 H 1 noname 0.0572 68 H16 23.3962 -20.5828 2.8751 H 1 noname 0.0639 69 H17 8.0704 -27.7082 -2.9561 H 1 noname 0.0303 70 H18 9.3074 -28.8873 -3.4471 H 1 noname 0.0303 71 H19 23.6413 -18.8707 -1.6440 H 1 noname 0.0629 72 H20 25.4763 -20.6738 1.6531 H 1 noname 0.0623 73 H21 10.3675 -27.0801 -4.8511 H 1 noname 0.0431 74 H22 8.9714 -26.0420 -4.5111 H 1 noname 0.0431 75 H23 25.5893 -19.8147 -0.6109 H 1 noname 0.0622 76 H24 6.8291 -26.5320 -5.5511 H 1 noname 0.0430 77 H25 6.7931 -28.0651 -4.6571 H 1 noname 0.0430 78 H26 8.7503 -26.0289 -7.0112 H 1 noname 0.0430 79 H27 10.0833 -27.1960 -7.1272 H 1 noname 0.0430 80 H28 6.6051 -29.3421 -6.7262 H 1 noname 0.0282 81 H29 5.2970 -28.1450 -6.6061 H 1 noname 0.0282 82 H30 8.6502 -27.2780 -9.1333 H 1 noname 0.0282 83 H31 8.6272 -28.8201 -8.2472 H 1 noname 0.0282 84 H32 6.5130 -26.6149 -8.1042 H 1 noname 0.0301 85 H33 6.4180 -27.9460 -10.1902 H 1 noname 0.0233 86 H34 6.3850 -29.4501 -9.2412 H 1 noname 0.0233 87 H35 5.0289 -28.3020 -9.1422 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 53 1 8 5 8 1 9 6 9 2 10 6 54 1 11 7 10 1 12 7 9 1 13 8 11 1 14 8 12 2 15 9 55 1 16 10 13 2 17 11 14 1 18 11 15 2 19 12 16 1 20 12 56 1 21 13 17 1 22 13 57 1 23 14 18 1 24 14 19 2 25 15 20 1 26 15 58 1 27 16 18 2 28 16 59 1 29 17 21 2 30 17 22 1 31 19 23 1 32 19 60 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 61 1 42 26 31 1 43 26 32 1 44 28 31 1 45 28 62 1 46 29 33 1 47 30 63 1 48 30 64 1 49 30 65 1 50 31 34 2 51 32 35 2 52 32 36 1 53 33 37 1 54 33 66 1 55 33 67 1 56 35 38 1 57 35 39 1 58 36 40 2 59 36 68 1 60 37 41 1 61 37 69 1 62 37 70 1 63 38 42 2 64 38 71 1 65 39 43 1 66 39 44 1 67 39 45 1 68 40 42 1 69 40 72 1 70 41 46 1 71 41 73 1 72 41 74 1 73 42 75 1 74 46 47 1 75 46 48 1 76 47 49 1 77 47 76 1 78 47 77 1 79 48 50 1 80 48 78 1 81 48 79 1 82 49 51 1 83 49 80 1 84 49 81 1 85 50 51 1 86 50 82 1 87 50 83 1 88 51 52 1 89 51 84 1 90 52 85 1 91 52 86 1 92 52 87 1 @SUBSTRUCTURE 1 noname 1