@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50440150 43 45 1 SMALL USER_CHARGES @ATOM 1 S1 16.2495 -5.3363 -0.2708 S.3 1 noname -0.1910 2 C1 14.6055 -5.3613 0.2861 C.2 1 noname 0.0712 3 C2 16.2585 -3.6363 0.0491 C.2 1 noname 0.0512 4 N1 14.1385 -4.1612 0.6721 N.2 1 noname -0.2140 5 C3 13.8355 -6.5421 0.3201 C.2 1 noname 0.0088 6 C4 15.0404 -3.1803 0.5472 C.2 1 noname 0.0343 7 C5 17.4533 -2.8143 -0.1897 C.3 1 noname 0.0418 8 C6 12.4995 -6.5301 0.7812 C.2 1 noname 0.0222 9 C7 14.3924 -7.7650 -0.1127 C.2 1 noname 0.0222 10 C8 14.7394 -1.7893 0.8982 C.3 1 noname 0.0447 11 C9 17.8152 -2.7972 -1.6856 C.3 1 noname -0.0512 12 C10 11.7385 -7.7120 0.8072 C.2 1 noname 0.0497 13 C11 13.6324 -8.9489 -0.0867 C.2 1 noname 0.0497 14 S2 14.8303 -0.7533 -0.5756 S.3 1 noname -0.0320 15 C12 19.0711 -1.9482 -1.9206 C.3 1 noname -0.0650 16 F1 10.5075 -7.6869 1.2342 F 1 noname -0.1624 17 C13 12.3054 -8.9219 0.3723 C.2 1 noname 0.0553 18 F2 14.1593 -10.0698 -0.4906 F 1 noname -0.1624 19 C14 14.4403 0.8346 -0.0016 C.2 1 noname 0.0777 20 N2 14.4063 1.8706 -0.8715 N.2 1 noname -0.2615 21 N3 14.1663 1.0586 1.3063 N.2 1 noname -0.2615 22 C15 14.1032 3.1256 -0.4674 C.2 1 noname 0.0379 23 C16 13.8572 2.2946 1.7634 C.2 1 noname 0.0379 24 N4 14.0832 4.1146 -1.3704 N.3 1 noname -0.1151 25 C17 13.8152 3.3826 0.8804 C.2 1 noname -0.0235 26 N5 13.5952 2.4607 3.0654 N.3 1 noname -0.1151 27 H1 17.2923 -1.7893 0.1462 H 1 noname 0.0325 28 H2 18.2842 -3.2382 0.3752 H 1 noname 0.0325 29 H3 12.0735 -5.6581 1.0992 H 1 noname 0.0660 30 H4 15.3553 -7.8040 -0.4506 H 1 noname 0.0660 31 H5 15.4513 -1.4343 1.6442 H 1 noname 0.0451 32 H6 13.7314 -1.7273 1.3122 H 1 noname 0.0451 33 H7 18.0062 -3.8131 -2.0336 H 1 noname 0.0267 34 H8 16.9902 -2.3712 -2.2596 H 1 noname 0.0267 35 H9 19.3160 -1.9512 -2.9825 H 1 noname 0.0230 36 H10 18.8891 -0.9232 -1.5965 H 1 noname 0.0230 37 H11 19.9071 -2.3642 -1.3575 H 1 noname 0.0230 38 H12 11.7534 -9.7808 0.3904 H 1 noname 0.0684 39 H13 13.8681 5.0206 -1.0983 H 1 noname 0.1257 40 H14 14.2851 3.9207 -2.2983 H 1 noname 0.1257 41 H15 13.5832 4.3217 1.2054 H 1 noname 0.0689 42 H16 13.6281 1.6978 3.6634 H 1 noname 0.1257 43 H17 13.3731 3.3387 3.4114 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 7 1 7 4 6 1 8 5 8 2 9 5 9 1 10 6 10 1 11 7 11 1 12 7 27 1 13 7 28 1 14 8 12 1 15 8 29 1 16 9 13 2 17 9 30 1 18 10 14 1 19 10 31 1 20 10 32 1 21 11 15 1 22 11 33 1 23 11 34 1 24 12 16 1 25 12 17 2 26 13 18 1 27 13 17 1 28 14 19 1 29 15 35 1 30 15 36 1 31 15 37 1 32 17 38 1 33 19 20 2 34 19 21 1 35 20 22 1 36 21 23 2 37 22 24 1 38 22 25 2 39 23 26 1 40 23 25 1 41 24 39 1 42 24 40 1 43 25 41 1 44 26 42 1 45 26 43 1 @SUBSTRUCTURE 1 noname 1