@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50441417 80 85 1 SMALL USER_CHARGES @ATOM 1 F1 11.4524 -4.7830 -4.2508 F 1 noname -0.1536 2 C1 12.7044 -4.5179 -3.9977 C.2 1 noname 0.0617 3 C2 13.0573 -3.5378 -3.0446 C.2 1 noname 0.0512 4 C3 13.7064 -5.2229 -4.6887 C.2 1 noname 0.0261 5 O1 12.1212 -2.8308 -2.3425 O.3 1 noname -0.1902 6 C4 14.4163 -3.2618 -2.8106 C.2 1 noname -0.0012 7 C5 15.0704 -4.9488 -4.4506 C.2 1 noname -0.0137 8 C6 11.2712 -3.4458 -1.4605 C.2 1 noname 0.0164 9 C7 15.4143 -3.9687 -3.5015 C.2 1 noname -0.0280 10 N1 16.0814 -5.6228 -5.0586 N.3 1 noname -0.1325 11 C8 9.8841 -3.1867 -1.5324 C.2 1 noname 0.0038 12 C9 11.7651 -4.3107 -0.4634 C.2 1 noname -0.0059 13 C10 16.1413 -5.9967 -6.3646 C.2 1 noname 0.1135 14 C11 9.0270 -3.8347 -0.6093 C.2 1 noname 0.0407 15 C12 9.3240 -2.3226 -2.4954 C.2 1 noname 0.0234 16 C13 10.8721 -4.9207 0.4286 C.2 1 noname -0.0051 17 O2 15.2152 -5.7177 -7.1636 O.2 1 noname -0.2663 18 C14 17.2893 -6.6777 -6.8186 C.2 1 noname 0.0496 19 N2 9.5450 -4.6677 0.3277 N.2 1 noname -0.2634 20 C15 7.6409 -3.6236 -0.6612 C.2 1 noname 0.0346 21 C16 7.9300 -2.1056 -2.5483 C.2 1 noname 0.0426 22 N3 18.2253 -7.0737 -5.9165 N.2 1 noname -0.2119 23 C17 17.5092 -6.9567 -8.1826 C.2 1 noname 0.0296 24 C18 7.0859 -2.7626 -1.6302 C.2 1 noname 0.0550 25 O3 7.3379 -1.2845 -3.4694 O.3 1 noname -0.2657 26 C19 19.3633 -7.7207 -6.2595 C.2 1 noname 0.0145 27 C20 18.6862 -7.6217 -8.5996 C.2 1 noname -0.0062 28 O4 5.7418 -2.5375 -1.7342 O.3 1 noname -0.2611 29 C21 8.0768 -0.6074 -4.4883 C.3 1 noname 0.0424 30 C22 19.6183 -8.0046 -7.6085 C.2 1 noname 0.0025 31 C23 18.9312 -7.8877 -9.9806 C.2 1 noname -0.0406 32 C24 4.7787 -3.2705 -0.9691 C.3 1 noname 0.0547 33 C25 17.8771 -8.2466 -10.8556 C.2 1 noname -0.0459 34 C26 20.2372 -7.7996 -10.5216 C.2 1 noname -0.0459 35 C27 3.3636 -2.8634 -1.3941 C.3 1 noname -0.0162 36 C28 18.1171 -8.5086 -12.2156 C.2 1 noname -0.0573 37 C29 20.4811 -8.0636 -11.8796 C.2 1 noname -0.0573 38 C30 3.1315 -3.1714 -2.8831 C.3 1 noname 0.0004 39 C31 19.4201 -8.4175 -12.7285 C.2 1 noname -0.0589 40 N4 1.7715 -2.7714 -3.3021 N.3 1 noname -0.3031 41 C32 1.7124 -2.6753 -4.7761 C.3 1 noname -0.0018 42 C33 0.7634 -3.7444 -2.8241 C.3 1 noname -0.0018 43 C34 0.3313 -2.1732 -5.2241 C.3 1 noname -0.0403 44 C35 -0.6497 -3.2813 -3.2020 C.3 1 noname -0.0403 45 C36 -0.7637 -3.1242 -4.7241 C.3 1 noname -0.0509 46 H1 13.4413 -5.9419 -5.3626 H 1 noname 0.0671 47 H2 14.6783 -2.5507 -2.1265 H 1 noname 0.0651 48 H3 16.3963 -3.7647 -3.3115 H 1 noname 0.0640 49 H4 16.8624 -5.8207 -4.5196 H 1 noname 0.1375 50 H5 12.7661 -4.4957 -0.3884 H 1 noname 0.0666 51 H6 9.9330 -1.8535 -3.1664 H 1 noname 0.0659 52 H7 11.2180 -5.5517 1.1516 H 1 noname 0.0840 53 H8 7.0378 -4.1026 0.0057 H 1 noname 0.0674 54 H9 16.8182 -6.6566 -8.8736 H 1 noname 0.0653 55 H10 20.0313 -7.9976 -5.5395 H 1 noname 0.0839 56 H11 7.3848 -0.0344 -5.1033 H 1 noname 0.0535 57 H12 8.7998 0.0765 -4.0403 H 1 noname 0.0535 58 H13 8.5968 -1.3294 -5.1213 H 1 noname 0.0535 59 H14 20.4783 -8.4966 -7.8565 H 1 noname 0.0645 60 H15 4.9007 -4.3425 -1.1361 H 1 noname 0.0572 61 H16 4.9027 -3.0514 0.0928 H 1 noname 0.0572 62 H17 16.9210 -8.3306 -10.5065 H 1 noname 0.0629 63 H18 21.0252 -7.5305 -9.9305 H 1 noname 0.0629 64 H19 2.6515 -3.4134 -0.7800 H 1 noname 0.0303 65 H20 3.2305 -1.7944 -1.2241 H 1 noname 0.0303 66 H21 17.3450 -8.7686 -12.8296 H 1 noname 0.0622 67 H22 21.4291 -7.9926 -12.2515 H 1 noname 0.0622 68 H23 3.8685 -2.6064 -3.4571 H 1 noname 0.0431 69 H24 3.2885 -4.2354 -3.0701 H 1 noname 0.0431 70 H25 19.5960 -8.6105 -13.7145 H 1 noname 0.0622 71 H26 1.9104 -3.6493 -5.2271 H 1 noname 0.0430 72 H27 2.4634 -1.9662 -5.1271 H 1 noname 0.0430 73 H28 0.9513 -4.7274 -3.2610 H 1 noname 0.0430 74 H29 0.8063 -3.8303 -1.7399 H 1 noname 0.0430 75 H30 0.1613 -1.1772 -4.8141 H 1 noname 0.0279 76 H31 0.2983 -2.1212 -6.3131 H 1 noname 0.0279 77 H32 -1.3777 -4.0163 -2.8580 H 1 noname 0.0279 78 H33 -0.8547 -2.3242 -2.7219 H 1 noname 0.0279 79 H34 -0.6467 -4.0982 -5.2010 H 1 noname 0.0267 80 H35 -1.7438 -2.7172 -4.9760 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 46 1 8 5 8 1 9 6 9 2 10 6 47 1 11 7 10 1 12 7 9 1 13 8 11 1 14 8 12 2 15 9 48 1 16 10 13 1 17 10 49 1 18 11 14 1 19 11 15 2 20 12 16 1 21 12 50 1 22 13 17 2 23 13 18 1 24 14 19 1 25 14 20 2 26 15 21 1 27 15 51 1 28 16 19 2 29 16 52 1 30 18 22 2 31 18 23 1 32 20 24 1 33 20 53 1 34 21 25 1 35 21 24 2 36 22 26 1 37 23 27 2 38 23 54 1 39 24 28 1 40 25 29 1 41 26 30 2 42 26 55 1 43 27 31 1 44 27 30 1 45 28 32 1 46 29 56 1 47 29 57 1 48 29 58 1 49 30 59 1 50 31 33 2 51 31 34 1 52 32 35 1 53 32 60 1 54 32 61 1 55 33 36 1 56 33 62 1 57 34 37 2 58 34 63 1 59 35 38 1 60 35 64 1 61 35 65 1 62 36 39 2 63 36 66 1 64 37 39 1 65 37 67 1 66 38 40 1 67 38 68 1 68 38 69 1 69 39 70 1 70 40 41 1 71 40 42 1 72 41 43 1 73 41 71 1 74 41 72 1 75 42 44 1 76 42 73 1 77 42 74 1 78 43 45 1 79 43 75 1 80 43 76 1 81 44 45 1 82 44 77 1 83 44 78 1 84 45 79 1 85 45 80 1 @SUBSTRUCTURE 1 noname 1