@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50440883 43 47 1 SMALL USER_CHARGES @ATOM 1 N1 16.7547 -17.1914 -5.3608 N.1 1 noname -0.1840 2 C1 16.5897 -18.0863 -4.6597 C.1 1 noname 0.0613 3 C2 16.4027 -19.0992 -3.8667 C.2 1 noname 0.0047 4 C3 16.8456 -19.0512 -2.5308 C.2 1 noname -0.0085 5 C4 15.7536 -20.2571 -4.3357 C.2 1 noname -0.0085 6 C5 16.6356 -20.1471 -1.6778 C.2 1 noname -0.0181 7 C6 15.5516 -21.3490 -3.4766 C.2 1 noname -0.0181 8 C7 15.9866 -21.3210 -2.1277 C.2 1 noname -0.0176 9 C8 15.7945 -22.4159 -1.2327 C.2 1 noname 0.0456 10 N2 16.2095 -22.3128 0.0662 N.2 1 noname -0.2518 11 C9 15.1885 -23.6427 -1.6067 C.2 1 noname 0.0425 12 N3 16.0574 -23.2847 0.9292 N.3 1 noname -0.0307 13 C10 15.0275 -24.6816 -0.6767 C.2 1 noname 0.0386 14 C11 15.4874 -24.4546 0.6213 C.2 1 noname 0.0335 15 C12 16.4024 -23.3727 2.2222 C.2 1 noname 0.0108 16 N4 15.4694 -25.2525 1.6952 N.2 1 noname -0.1568 17 N5 16.0243 -24.5895 2.6622 N.2 1 noname -0.1631 18 C13 17.0683 -22.3397 3.0361 C.3 1 noname 0.0906 19 C14 18.3811 -21.9927 2.4572 C.2 1 noname -0.0238 20 C15 17.2322 -22.7836 4.5061 C.3 1 noname -0.0513 21 C16 18.7901 -20.7657 1.9423 C.2 1 noname -0.0059 22 C17 19.4800 -22.8446 2.3093 C.2 1 noname -0.1086 23 C18 20.1020 -20.9176 1.5023 C.2 1 noname 0.0569 24 C19 18.1471 -19.5237 1.8043 C.2 1 noname -0.0324 25 N6 20.4949 -22.1766 1.7364 N.3 1 noname -0.0417 26 N7 20.7789 -19.8896 0.9384 N.2 1 noname -0.2571 27 C20 18.8620 -18.4637 1.2124 C.2 1 noname -0.0568 28 C21 20.1889 -18.6737 0.7855 C.2 1 noname -0.0084 29 H1 17.3226 -18.2212 -2.1688 H 1 noname 0.0636 30 H2 15.4236 -20.3170 -5.3026 H 1 noname 0.0636 31 H3 16.9685 -20.0810 -0.7158 H 1 noname 0.0630 32 H4 15.0766 -22.1679 -3.8586 H 1 noname 0.0630 33 H5 14.8625 -23.8037 -2.5586 H 1 noname 0.0647 34 H6 14.5974 -25.5686 -0.9386 H 1 noname 0.0661 35 H7 16.4282 -21.4577 3.0292 H 1 noname 0.0431 36 H8 17.8621 -23.6715 4.5772 H 1 noname 0.0241 37 H9 16.2542 -23.0106 4.9321 H 1 noname 0.0241 38 H10 17.6852 -21.9796 5.0851 H 1 noname 0.0241 39 H11 19.5080 -23.8265 2.5893 H 1 noname 0.0792 40 H12 17.1840 -19.3897 2.1134 H 1 noname 0.0630 41 H13 21.3688 -22.5435 1.5215 H 1 noname 0.1537 42 H14 18.4240 -17.5497 1.0925 H 1 noname 0.0639 43 H15 20.7148 -17.9106 0.3595 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 29 1 7 5 7 2 8 5 30 1 9 6 8 2 10 6 31 1 11 7 8 1 12 7 32 1 13 8 9 1 14 9 10 2 15 9 11 1 16 10 12 1 17 11 13 2 18 11 33 1 19 12 14 1 20 12 15 1 21 13 14 1 22 13 34 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 35 1 30 19 21 1 31 19 22 2 32 20 36 1 33 20 37 1 34 20 38 1 35 21 23 2 36 21 24 1 37 22 25 1 38 22 39 1 39 23 26 1 40 23 25 1 41 24 27 2 42 24 40 1 43 25 41 1 44 26 28 2 45 27 28 1 46 27 42 1 47 28 43 1 @SUBSTRUCTURE 1 noname 1