@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50447099 51 54 1 SMALL USER_CHARGES @ATOM 1 O1 8.7051 -12.0946 1.5949 O.2 1 noname -0.2904 2 C1 9.8080 -11.9826 2.1700 C.2 1 noname 0.0583 3 N1 10.9239 -11.7306 1.4400 N.3 1 noname 0.0400 4 C2 9.9000 -12.1135 3.5680 C.2 1 noname 0.0684 5 C3 12.1329 -11.6045 2.0490 C.2 1 noname -0.0081 6 C4 11.1669 -11.9775 4.1630 C.2 1 noname -0.0239 7 N2 12.2038 -11.7355 3.3580 N.2 1 noname -0.2268 8 C5 13.3478 -11.3165 1.2761 C.3 1 noname 0.0752 9 N3 11.4018 -12.0645 5.5170 N.3 1 noname -0.1067 10 C6 13.9267 -10.0215 1.6891 C.2 1 noname 0.1380 11 C7 10.3918 -12.2744 6.5150 C.3 1 noname 0.0281 12 C8 12.7227 -11.9194 6.0630 C.3 1 noname 0.0281 13 O2 13.1487 -9.0405 1.6512 O.2 1 noname -0.2717 14 N4 15.1946 -9.8355 2.1881 N.3 1 noname -0.1268 15 C9 10.3997 -11.0914 7.4960 C.3 1 noname 0.0599 16 C10 12.7397 -10.7294 7.0340 C.3 1 noname 0.0599 17 C11 16.2756 -10.6484 2.0342 C.2 1 noname -0.0152 18 C12 15.5356 -8.7085 3.0242 C.3 1 noname 0.0317 19 O3 11.7157 -10.9044 8.0131 O.3 1 noname -0.3786 20 C13 17.3065 -10.2304 2.8732 C.2 1 noname -0.0267 21 C14 16.5215 -11.6984 1.1222 C.2 1 noname -0.0327 22 C15 16.9345 -9.0364 3.6102 C.3 1 noname -0.0074 23 C16 14.5596 -8.5244 4.2082 C.3 1 noname -0.0457 24 C17 15.6125 -7.4045 2.2022 C.3 1 noname -0.0457 25 C18 18.5474 -10.8874 2.9133 C.2 1 noname -0.0484 26 C19 17.7585 -12.3703 1.1463 C.2 1 noname -0.0533 27 C20 18.7643 -11.9743 2.0483 C.2 1 noname -0.0595 28 H1 10.8549 -11.6345 0.4781 H 1 noname 0.1386 29 H2 9.0600 -12.2995 4.1100 H 1 noname 0.0708 30 H3 14.0257 -12.1414 1.4672 H 1 noname 0.0438 31 H4 13.1137 -11.2795 0.2122 H 1 noname 0.0438 32 H5 10.6247 -13.1864 7.0660 H 1 noname 0.0459 33 H6 9.3858 -12.3734 6.1151 H 1 noname 0.0459 34 H7 12.9797 -12.8254 6.6130 H 1 noname 0.0459 35 H8 13.4927 -11.7544 5.3081 H 1 noname 0.0459 36 H9 10.0787 -10.1864 6.9771 H 1 noname 0.0580 37 H10 9.7137 -11.2934 8.3181 H 1 noname 0.0580 38 H11 13.7086 -10.6754 7.5281 H 1 noname 0.0580 39 H12 12.5666 -9.8054 6.4811 H 1 noname 0.0580 40 H13 15.8245 -11.9663 0.4303 H 1 noname 0.0639 41 H14 17.6484 -8.2324 3.4232 H 1 noname 0.0335 42 H15 16.8945 -9.2594 4.6772 H 1 noname 0.0335 43 H16 14.9505 -7.7724 4.8932 H 1 noname 0.0249 44 H17 13.5816 -8.1974 3.8562 H 1 noname 0.0249 45 H18 14.4475 -9.4694 4.7422 H 1 noname 0.0249 46 H19 15.9875 -6.5955 2.8303 H 1 noname 0.0249 47 H20 16.2865 -7.5415 1.3563 H 1 noname 0.0249 48 H21 14.6265 -7.1285 1.8303 H 1 noname 0.0249 49 H22 19.2853 -10.5693 3.5423 H 1 noname 0.0626 50 H23 17.9314 -13.1392 0.4983 H 1 noname 0.0623 51 H24 19.6603 -12.4622 2.0583 H 1 noname 0.0622 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 28 1 6 4 6 2 7 4 29 1 8 5 7 2 9 5 8 1 10 6 9 1 11 6 7 1 12 8 10 1 13 8 30 1 14 8 31 1 15 9 11 1 16 9 12 1 17 10 13 2 18 10 14 1 19 11 15 1 20 11 32 1 21 11 33 1 22 12 16 1 23 12 34 1 24 12 35 1 25 14 17 1 26 14 18 1 27 15 19 1 28 15 36 1 29 15 37 1 30 16 19 1 31 16 38 1 32 16 39 1 33 17 20 2 34 17 21 1 35 18 22 1 36 18 23 1 37 18 24 1 38 20 25 1 39 20 22 1 40 21 26 2 41 21 40 1 42 22 41 1 43 22 42 1 44 23 43 1 45 23 44 1 46 23 45 1 47 24 46 1 48 24 47 1 49 24 48 1 50 25 27 2 51 25 49 1 52 26 27 1 53 26 50 1 54 27 51 1 @SUBSTRUCTURE 1 noname 1