@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50440897 45 49 1 SMALL USER_CHARGES @ATOM 1 N1 19.7468 -10.4510 -5.3901 N.1 1 noname -0.1840 2 C1 19.5867 -11.3419 -4.6810 C.1 1 noname 0.0613 3 C2 19.4007 -12.3568 -3.8870 C.2 1 noname 0.0047 4 C3 18.8626 -13.5557 -4.3890 C.2 1 noname -0.0085 5 C4 19.7346 -12.2647 -2.5240 C.2 1 noname -0.0085 6 C5 18.6586 -14.6526 -3.5300 C.2 1 noname -0.0181 7 C6 19.5346 -13.3657 -1.6710 C.2 1 noname -0.0181 8 C7 18.9916 -14.5815 -2.1510 C.2 1 noname -0.0176 9 C8 18.7965 -15.6795 -1.2540 C.2 1 noname 0.0456 10 N2 19.1915 -15.5754 0.0519 N.2 1 noname -0.2518 11 C9 18.2005 -16.9123 -1.6389 C.2 1 noname 0.0425 12 N3 19.0314 -16.5513 0.9109 N.3 1 noname -0.0313 13 C10 18.0255 -17.9532 -0.7079 C.2 1 noname 0.0385 14 C11 18.4644 -17.7192 0.5959 C.2 1 noname 0.0325 15 C12 19.3514 -16.6413 2.2099 C.2 1 noname 0.0107 16 N4 18.4194 -18.5142 1.6739 N.2 1 noname -0.1570 17 N5 18.9604 -17.8552 2.6519 N.2 1 noname -0.1640 18 C13 20.0313 -15.6153 3.0239 C.3 1 noname 0.0803 19 C14 21.4602 -15.4963 2.6329 C.2 1 noname -0.0479 20 C15 19.8963 -15.9032 4.5378 C.3 1 noname -0.0513 21 C16 21.9601 -14.2853 2.1060 C.2 1 noname -0.0322 22 C17 22.3441 -16.5852 2.7880 C.2 1 noname -0.0440 23 C18 23.3200 -14.1623 1.7451 C.2 1 noname 0.0060 24 C19 23.6990 -16.4791 2.4301 C.2 1 noname -0.0142 25 C20 24.1879 -15.2702 1.9131 C.2 1 noname 0.0281 26 C21 23.8569 -12.9703 1.2201 C.2 1 noname -0.0304 27 N6 25.4968 -15.1611 1.5711 N.2 1 noname -0.2486 28 C22 25.2188 -12.8952 0.8762 C.2 1 noname -0.0327 29 C23 26.0317 -14.0241 1.0642 C.2 1 noname -0.0060 30 H1 18.6176 -13.6487 -5.3779 H 1 noname 0.0636 31 H2 20.1236 -11.3977 -2.1440 H 1 noname 0.0636 32 H3 18.2696 -15.5025 -3.9359 H 1 noname 0.0630 33 H4 19.7865 -13.2656 -0.6830 H 1 noname 0.0630 34 H5 17.8805 -17.0713 -2.5898 H 1 noname 0.0647 35 H6 17.5965 -18.8391 -0.9779 H 1 noname 0.0661 36 H7 19.5193 -14.6693 2.8369 H 1 noname 0.0430 37 H8 20.3612 -15.0992 5.1078 H 1 noname 0.0241 38 H9 18.8383 -15.9532 4.8049 H 1 noname 0.0241 39 H10 20.3752 -16.8502 4.8029 H 1 noname 0.0241 40 H11 21.3321 -13.4903 1.9871 H 1 noname 0.0632 41 H12 22.0031 -17.4681 3.1640 H 1 noname 0.0626 42 H13 24.3219 -17.2791 2.5491 H 1 noname 0.0645 43 H14 23.2649 -12.1492 1.0812 H 1 noname 0.0630 44 H15 25.6137 -12.0352 0.4972 H 1 noname 0.0638 45 H16 27.0237 -13.9901 0.8263 H 1 noname 0.0839 @BOND 1 1 2 3 2 2 3 1 3 3 4 2 4 3 5 1 5 4 6 1 6 4 30 1 7 5 7 2 8 5 31 1 9 6 8 2 10 6 32 1 11 7 8 1 12 7 33 1 13 8 9 1 14 9 10 2 15 9 11 1 16 10 12 1 17 11 13 2 18 11 34 1 19 12 14 1 20 12 15 1 21 13 14 1 22 13 35 1 23 14 16 2 24 15 17 2 25 15 18 1 26 16 17 1 27 18 19 1 28 18 20 1 29 18 36 1 30 19 21 2 31 19 22 1 32 20 37 1 33 20 38 1 34 20 39 1 35 21 23 1 36 21 40 1 37 22 24 2 38 22 41 1 39 23 25 1 40 23 26 2 41 24 25 1 42 24 42 1 43 25 27 2 44 26 28 1 45 26 43 1 46 27 29 1 47 28 29 2 48 28 44 1 49 29 45 1 @SUBSTRUCTURE 1 noname 1