@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50442691 44 48 1 SMALL USER_CHARGES @ATOM 1 N1 10.7822 -16.0255 -0.4403 N.2 1 noname -0.2375 2 C1 10.0262 -16.0415 0.6937 C.2 1 noname 0.0639 3 C2 11.2172 -17.1615 -1.0302 C.2 1 noname 0.0146 4 N2 9.6301 -14.8345 1.2287 N.3 1 noname -0.0903 5 C3 9.7001 -17.3015 1.2517 C.2 1 noname -0.0204 6 N3 10.9131 -18.3584 -0.4972 N.3 1 noname -0.0874 7 C4 11.9961 -17.3654 -2.1671 C.2 1 noname 0.0583 8 C5 9.9811 -13.5865 0.6138 C.3 1 noname 0.0171 9 C6 8.8581 -14.6785 2.4277 C.3 1 noname 0.0171 10 C7 10.1661 -18.4694 0.6248 C.2 1 noname -0.0456 11 N4 11.4301 -19.3174 -1.1931 N.2 1 noname -0.3034 12 C8 12.5631 -16.4144 -3.0631 C.2 1 noname -0.0306 13 C9 12.0991 -18.7574 -2.2181 C.2 1 noname 0.0438 14 C10 10.7750 -12.7295 1.6118 C.3 1 noname 0.0085 15 C11 9.6480 -13.8254 3.4338 C.3 1 noname 0.0085 16 C12 12.1860 -15.0514 -3.0330 C.2 1 noname -0.0218 17 C13 13.5290 -16.8094 -4.0190 C.2 1 noname -0.0308 18 N5 10.0000 -12.5244 2.8448 N.3 1 noname -0.3141 19 C14 12.7530 -14.1094 -3.9150 C.2 1 noname -0.0341 20 C15 14.1030 -15.8843 -4.9060 C.2 1 noname -0.0400 21 C16 13.7229 -14.5303 -4.8629 C.2 1 noname -0.0307 22 C17 12.3670 -12.7534 -3.8689 C.2 1 noname -0.0467 23 C18 14.2909 -13.5893 -5.7458 C.2 1 noname -0.0462 24 C19 12.9389 -11.8243 -4.7549 C.2 1 noname -0.0569 25 C20 13.8988 -12.2413 -5.6908 C.2 1 noname -0.0569 26 H1 9.1381 -17.3894 2.0947 H 1 noname 0.0670 27 H2 9.0680 -13.0555 0.3408 H 1 noname 0.0448 28 H3 10.5840 -13.7005 -0.2881 H 1 noname 0.0448 29 H4 7.9280 -14.1625 2.1848 H 1 noname 0.0448 30 H5 8.6020 -15.6154 2.9148 H 1 noname 0.0448 31 H6 9.9450 -19.3873 1.0118 H 1 noname 0.0815 32 H7 12.6020 -19.2883 -2.9291 H 1 noname 0.0864 33 H8 11.7189 -13.2244 1.8478 H 1 noname 0.0441 34 H9 10.9879 -11.7604 1.1608 H 1 noname 0.0441 35 H10 9.0350 -13.6584 4.3198 H 1 noname 0.0441 36 H11 10.5560 -14.3544 3.7278 H 1 noname 0.0441 37 H12 11.4820 -14.7314 -2.3670 H 1 noname 0.0635 38 H13 13.8340 -17.7813 -4.0780 H 1 noname 0.0629 39 H14 9.1229 -12.0774 2.5718 H 1 noname 0.1223 40 H15 14.7989 -16.2053 -5.5809 H 1 noname 0.0629 41 H16 11.6699 -12.4353 -3.1939 H 1 noname 0.0629 42 H17 14.9908 -13.8783 -6.4318 H 1 noname 0.0629 43 H18 12.6559 -10.8443 -4.7178 H 1 noname 0.0622 44 H19 14.3118 -11.5643 -6.3327 H 1 noname 0.0622 @BOND 1 1 2 2 2 1 3 1 3 2 4 1 4 2 5 1 5 3 6 1 6 3 7 2 7 4 8 1 8 4 9 1 9 5 10 2 10 5 26 1 11 6 11 1 12 6 10 1 13 7 12 1 14 7 13 1 15 8 14 1 16 8 27 1 17 8 28 1 18 9 15 1 19 9 29 1 20 9 30 1 21 10 31 1 22 11 13 2 23 12 16 2 24 12 17 1 25 13 32 1 26 14 18 1 27 14 33 1 28 14 34 1 29 15 18 1 30 15 35 1 31 15 36 1 32 16 19 1 33 16 37 1 34 17 20 2 35 17 38 1 36 18 39 1 37 19 21 1 38 19 22 2 39 20 21 1 40 20 40 1 41 21 23 2 42 22 24 1 43 22 41 1 44 23 25 1 45 23 42 1 46 24 25 2 47 24 43 1 48 25 44 1 @SUBSTRUCTURE 1 noname 1