@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50440895 47 51 1 SMALL USER_CHARGES @ATOM 1 N1 0.7001 -16.0140 0.0000 N.2 1 noname -0.2523 2 N2 0.6001 -16.9620 0.8941 N.3 1 noname -0.0313 3 C1 0.1951 -16.1469 -1.2600 C.2 1 noname 0.0456 4 C2 0.0060 -18.1360 0.6611 C.2 1 noname 0.0320 5 C3 1.0361 -17.0069 2.1592 C.2 1 noname 0.0107 6 C4 0.3590 -15.0848 -2.1940 C.2 1 noname -0.0307 7 C5 -0.4549 -17.3720 -1.5610 C.2 1 noname 0.0420 8 N3 0.0730 -18.9020 1.7582 N.2 1 noname -0.1570 9 C6 -0.5560 -18.3870 -0.5928 C.2 1 noname 0.0385 10 N4 0.6990 -18.2119 2.6633 N.2 1 noname -0.1640 11 C7 1.7401 -15.9268 2.8793 C.3 1 noname 0.0803 12 C8 1.3311 -14.0818 -1.9599 C.2 1 noname -0.0369 13 C9 -0.4199 -14.9838 -3.3720 C.2 1 noname -0.0404 14 C10 2.9701 -15.5017 2.1643 C.2 1 noname -0.0479 15 C11 2.0591 -16.3228 4.3374 C.3 1 noname -0.0513 16 C12 1.5331 -13.0226 -2.8659 C.2 1 noname -0.0500 17 C13 -0.2300 -13.9287 -4.2800 C.2 1 noname -0.0545 18 C14 3.0781 -14.1816 1.6793 C.2 1 noname -0.0322 19 C15 4.0422 -16.3967 1.9533 C.2 1 noname -0.0440 20 C16 0.7450 -12.9516 -4.0289 C.2 1 noname -0.0547 21 C17 2.5661 -12.0125 -2.5879 C.3 1 noname -0.0014 22 C18 4.2301 -13.7605 0.9873 C.2 1 noname 0.0060 23 C19 5.1962 -15.9877 1.2653 C.2 1 noname -0.0142 24 C20 5.2941 -14.6735 0.7783 C.2 1 noname 0.0281 25 C21 4.3631 -12.4504 0.4873 C.2 1 noname -0.0304 26 N5 6.4032 -14.2705 0.1063 N.2 1 noname -0.2486 27 C22 5.5251 -12.0713 -0.2026 C.2 1 noname -0.0327 28 C23 6.5481 -13.0144 -0.3846 C.2 1 noname -0.0060 29 H1 -0.8450 -17.5439 -2.4870 H 1 noname 0.0647 30 H2 -1.0160 -19.2739 -0.7998 H 1 noname 0.0661 31 H3 1.0420 -15.0877 2.9293 H 1 noname 0.0430 32 H4 1.9140 -14.1217 -1.1228 H 1 noname 0.0632 33 H5 -1.1430 -15.6718 -3.5810 H 1 noname 0.0629 34 H6 2.5611 -15.4967 4.8445 H 1 noname 0.0241 35 H7 1.1320 -16.5427 4.8695 H 1 noname 0.0241 36 H8 2.7021 -17.2038 4.3674 H 1 noname 0.0241 37 H9 -0.8021 -13.8726 -5.1230 H 1 noname 0.0622 38 H10 2.3070 -13.5265 1.8273 H 1 noname 0.0632 39 H11 3.9801 -17.3557 2.2984 H 1 noname 0.0626 40 H12 0.8790 -12.1895 -4.6950 H 1 noname 0.0625 41 H13 2.6050 -11.2594 -3.3769 H 1 noname 0.0279 42 H14 2.3460 -11.5154 -1.6418 H 1 noname 0.0279 43 H15 3.5401 -12.4975 -2.5188 H 1 noname 0.0279 44 H16 5.9612 -16.6467 1.1183 H 1 noname 0.0645 45 H17 3.6140 -11.7683 0.6204 H 1 noname 0.0630 46 H18 5.6241 -11.1232 -0.5676 H 1 noname 0.0638 47 H19 7.4002 -12.7573 -0.8855 H 1 noname 0.0839 @BOND 1 1 2 1 2 1 3 2 3 2 4 1 4 2 5 1 5 3 6 1 6 3 7 1 7 4 8 2 8 4 9 1 9 5 10 2 10 5 11 1 11 6 12 2 12 6 13 1 13 7 9 2 14 7 29 1 15 8 10 1 16 9 30 1 17 11 14 1 18 11 15 1 19 11 31 1 20 12 16 1 21 12 32 1 22 13 17 2 23 13 33 1 24 14 18 2 25 14 19 1 26 15 34 1 27 15 35 1 28 15 36 1 29 16 20 2 30 16 21 1 31 17 20 1 32 17 37 1 33 18 22 1 34 18 38 1 35 19 23 2 36 19 39 1 37 20 40 1 38 21 41 1 39 21 42 1 40 21 43 1 41 22 24 1 42 22 25 2 43 23 24 1 44 23 44 1 45 24 26 2 46 25 27 1 47 25 45 1 48 26 28 1 49 27 28 2 50 27 46 1 51 28 47 1 @SUBSTRUCTURE 1 noname 1