@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50443999 64 68 1 SMALL USER_CHARGES @ATOM 1 Cl1 11.8886 -7.8553 -12.0681 Cl 1 noname -0.0642 2 C1 11.1346 -7.2113 -10.6920 C.2 1 noname 0.0349 3 C2 10.1755 -6.1782 -10.7850 C.2 1 noname 0.0270 4 C3 11.4775 -7.7292 -9.4279 C.2 1 noname -0.0097 5 F1 9.8204 -5.6651 -11.9320 F 1 noname -0.1617 6 C4 9.5694 -5.6811 -9.6169 C.2 1 noname -0.0008 7 C5 10.8825 -7.2212 -8.2538 C.2 1 noname -0.0240 8 C6 9.9174 -6.2031 -8.3608 C.2 1 noname -0.0392 9 N1 11.1584 -7.7061 -7.0157 N.3 1 noname 0.0049 10 C7 12.3924 -7.9731 -6.5036 C.2 1 noname 0.0442 11 N2 13.5134 -7.7520 -7.2376 N.2 1 noname -0.2405 12 C8 12.5234 -8.4691 -5.1875 C.2 1 noname -0.0127 13 C9 14.7574 -7.9900 -6.7645 C.2 1 noname 0.0481 14 C10 13.8364 -8.7081 -4.7145 C.2 1 noname 0.0543 15 C11 11.4283 -8.7301 -4.3374 C.2 1 noname 0.0174 16 N3 14.9064 -8.4650 -5.5084 N.2 1 noname -0.2501 17 C12 14.0404 -9.2010 -3.4143 C.2 1 noname 0.0349 18 C13 11.6353 -9.2090 -3.0313 C.2 1 noname 0.0245 19 C14 12.9453 -9.4640 -2.5673 C.2 1 noname 0.0519 20 N4 10.5482 -9.4450 -2.2552 N.3 1 noname -0.1258 21 O1 13.0883 -9.9550 -1.2992 O.3 1 noname -0.2606 22 C15 10.2712 -8.7929 -1.1021 C.2 1 noname 0.0399 23 C16 14.2603 -10.6480 -0.8541 C.3 1 noname 0.0898 24 O2 9.2381 -9.1239 -0.4791 O.2 1 noname -0.2744 25 N5 11.0641 -7.8068 -0.6301 N.3 1 noname -0.0575 26 C17 14.4842 -11.9690 -1.6011 C.3 1 noname 0.0736 27 C18 14.1032 -11.0860 0.6079 C.3 1 noname -0.0003 28 C19 10.8241 -7.1288 0.5909 C.3 1 noname 0.0168 29 O3 15.1032 -12.8040 -0.6350 O.3 1 noname -0.3785 30 C20 14.4932 -12.5690 0.6270 C.3 1 noname 0.0494 31 C21 11.8741 -6.0217 0.7790 C.3 1 noname 0.0113 32 N6 13.2391 -6.5137 0.5120 N.3 1 noname -0.3020 33 C22 14.2371 -5.4456 0.6491 C.3 1 noname -0.0017 34 C23 13.6781 -7.5297 1.4781 C.3 1 noname -0.0017 35 C24 15.5721 -6.1845 0.7741 C.3 1 noname -0.0392 36 C25 15.2021 -7.5636 1.3301 C.3 1 noname -0.0392 37 H1 12.1615 -8.4852 -9.3548 H 1 noname 0.0656 38 H2 8.8723 -4.9370 -9.6779 H 1 noname 0.0654 39 H3 9.4663 -5.8350 -7.5217 H 1 noname 0.0640 40 H4 10.4013 -7.8281 -6.4226 H 1 noname 0.1357 41 H5 15.5744 -7.8120 -7.3495 H 1 noname 0.1062 42 H6 10.4742 -8.5640 -4.6604 H 1 noname 0.0648 43 H7 14.9924 -9.3690 -3.0883 H 1 noname 0.0673 44 H8 9.9072 -10.1050 -2.5602 H 1 noname 0.1385 45 H9 15.1483 -10.0199 -0.9400 H 1 noname 0.0633 46 H10 11.8522 -7.5638 -1.1411 H 1 noname 0.1324 47 H11 15.1262 -11.8319 -2.4711 H 1 noname 0.0593 48 H12 13.5272 -12.3980 -1.9010 H 1 noname 0.0593 49 H13 14.7722 -10.5109 1.2480 H 1 noname 0.0317 50 H14 13.0721 -10.9659 0.9430 H 1 noname 0.0317 51 H15 9.8310 -6.6767 0.5799 H 1 noname 0.0446 52 H16 10.8860 -7.8347 1.4200 H 1 noname 0.0446 53 H17 13.5991 -13.1859 0.7221 H 1 noname 0.0567 54 H18 15.1871 -12.7859 1.4391 H 1 noname 0.0567 55 H19 11.6510 -5.2156 0.0790 H 1 noname 0.0443 56 H20 11.8010 -5.6306 1.7951 H 1 noname 0.0443 57 H21 14.2320 -4.7905 -0.2229 H 1 noname 0.0430 58 H22 14.0580 -4.8625 1.5552 H 1 noname 0.0430 59 H23 13.2410 -8.5017 1.2471 H 1 noname 0.0430 60 H24 13.4170 -7.2336 2.4962 H 1 noname 0.0430 61 H25 16.2461 -5.6545 1.4482 H 1 noname 0.0280 62 H26 16.0321 -6.2925 -0.2098 H 1 noname 0.0280 63 H27 15.6801 -7.7416 2.2942 H 1 noname 0.0280 64 H28 15.4941 -8.3356 0.6182 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 37 1 8 6 8 2 9 6 38 1 10 7 9 1 11 7 8 1 12 8 39 1 13 9 10 1 14 9 40 1 15 10 11 2 16 10 12 1 17 11 13 1 18 12 14 1 19 12 15 2 20 13 16 2 21 13 41 1 22 14 17 2 23 14 16 1 24 15 18 1 25 15 42 1 26 17 19 1 27 17 43 1 28 18 20 1 29 18 19 2 30 19 21 1 31 20 22 1 32 20 44 1 33 21 23 1 34 22 24 2 35 22 25 1 36 23 26 1 37 23 27 1 38 23 45 1 39 25 28 1 40 25 46 1 41 26 29 1 42 26 47 1 43 26 48 1 44 27 30 1 45 27 49 1 46 27 50 1 47 28 31 1 48 28 51 1 49 28 52 1 50 29 30 1 51 30 53 1 52 30 54 1 53 31 32 1 54 31 55 1 55 31 56 1 56 32 33 1 57 32 34 1 58 33 35 1 59 33 57 1 60 33 58 1 61 34 36 1 62 34 59 1 63 34 60 1 64 35 36 1 65 35 61 1 66 35 62 1 67 36 63 1 68 36 64 1 @SUBSTRUCTURE 1 noname 1