@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50440145 48 50 1 SMALL USER_CHARGES @ATOM 1 S1 22.2732 -14.0523 -0.7220 S.3 1 noname -0.1822 2 C1 20.6662 -14.1672 -0.0779 C.2 1 noname 0.0856 3 C2 22.1602 -12.3443 -0.4779 C.2 1 noname 0.0462 4 N1 20.1252 -12.9883 0.2800 N.2 1 noname -0.2141 5 C3 19.9913 -15.3991 0.0570 C.2 1 noname -0.0262 6 C4 20.9452 -11.9513 0.0640 C.2 1 noname 0.0423 7 C5 20.6182 -16.6000 -0.3358 C.2 1 noname 0.0149 8 C6 18.6843 -15.4601 0.5870 C.2 1 noname -0.0250 9 C7 20.5891 -10.5643 0.3710 C.3 1 noname 0.0444 10 C8 19.9622 -17.8369 -0.2007 C.2 1 noname 0.0367 11 C9 18.0192 -16.6909 0.7121 C.2 1 noname -0.0108 12 S2 20.6321 -9.5713 -1.1327 S.3 1 noname -0.0320 13 O1 20.6331 -18.9578 -0.5847 O.3 1 noname -0.2621 14 C10 18.6452 -17.8808 0.3052 C.2 1 noname 0.0413 15 C11 20.1650 -7.9883 -0.6047 C.2 1 noname 0.0777 16 C12 20.9110 -19.9737 0.3832 C.3 1 noname 0.0819 17 O2 17.9502 -19.0427 0.4312 O.3 1 noname -0.2635 18 N2 19.8440 -7.7453 0.6892 N.2 1 noname -0.2615 19 N3 20.1170 -6.9733 -1.4996 N.2 1 noname -0.2615 20 C13 21.6699 -21.1126 -0.3046 C.3 1 noname 0.1133 21 C14 17.6391 -19.8016 -0.7396 C.3 1 noname 0.0507 22 C15 19.4760 -6.5123 1.1082 C.2 1 noname 0.0379 23 C16 19.7570 -5.7213 -1.1326 C.2 1 noname 0.0379 24 F1 21.9559 -22.1054 0.5993 F 1 noname -0.2483 25 C17 16.8611 -21.0515 -0.3206 C.3 1 noname -0.0410 26 N4 19.1669 -6.3263 2.3982 N.3 1 noname -0.1151 27 C18 19.4199 -5.4463 0.1993 C.2 1 noname -0.0235 28 N5 19.7289 -4.7553 -2.0585 N.3 1 noname -0.1151 29 H1 22.9100 -11.6943 -0.7109 H 1 noname 0.0759 30 H2 21.5651 -16.5889 -0.7167 H 1 noname 0.0658 31 H3 18.2042 -14.6090 0.8841 H 1 noname 0.0630 32 H4 21.2960 -10.1583 1.0961 H 1 noname 0.0451 33 H5 19.5851 -10.5303 0.7951 H 1 noname 0.0451 34 H6 17.0722 -16.7189 1.0901 H 1 noname 0.0651 35 H7 21.5279 -19.5626 1.1853 H 1 noname 0.0599 36 H8 19.9880 -20.3706 0.8073 H 1 noname 0.0599 37 H9 21.0569 -21.5235 -1.1075 H 1 noname 0.0648 38 H10 22.6009 -20.7285 -0.7235 H 1 noname 0.0648 39 H11 17.0221 -19.2086 -1.4165 H 1 noname 0.0569 40 H12 18.5470 -20.1125 -1.2585 H 1 noname 0.0569 41 H13 16.6091 -21.6384 -1.2045 H 1 noname 0.0254 42 H14 17.4741 -21.6544 0.3504 H 1 noname 0.0254 43 H15 15.9451 -20.7565 0.1913 H 1 noname 0.0254 44 H16 18.9019 -5.4493 2.7152 H 1 noname 0.1257 45 H17 19.2089 -7.0732 3.0153 H 1 noname 0.1257 46 H18 19.1459 -4.5093 0.4954 H 1 noname 0.0689 47 H19 19.9649 -4.9633 -2.9764 H 1 noname 0.1257 48 H20 19.4739 -3.8523 -1.8154 H 1 noname 0.1257 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 3 29 1 7 4 6 1 8 5 7 2 9 5 8 1 10 6 9 1 11 7 10 1 12 7 30 1 13 8 11 2 14 8 31 1 15 9 12 1 16 9 32 1 17 9 33 1 18 10 13 1 19 10 14 2 20 11 14 1 21 11 34 1 22 12 15 1 23 13 16 1 24 14 17 1 25 15 18 2 26 15 19 1 27 16 20 1 28 16 35 1 29 16 36 1 30 17 21 1 31 18 22 1 32 19 23 2 33 20 24 1 34 20 37 1 35 20 38 1 36 21 25 1 37 21 39 1 38 21 40 1 39 22 26 1 40 22 27 2 41 23 28 1 42 23 27 1 43 25 41 1 44 25 42 1 45 25 43 1 46 26 44 1 47 26 45 1 48 27 46 1 49 28 47 1 50 28 48 1 @SUBSTRUCTURE 1 noname 1