@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50442684 44 47 1 SMALL USER_CHARGES @ATOM 1 N1 14.2421 -28.8050 -0.4374 N.2 1 noname -0.2396 2 C1 13.2112 -29.0640 0.4095 C.2 1 noname 0.0624 3 C2 15.2091 -29.7310 -0.6404 C.2 1 noname 0.0139 4 N2 12.2451 -28.1470 0.6165 N.3 1 noname -0.1010 5 C3 13.1421 -30.2999 1.0815 C.2 1 noname -0.0224 6 N3 15.1570 -30.9209 -0.0114 N.3 1 noname -0.0885 7 C4 16.3450 -29.7059 -1.4483 C.2 1 noname 0.0581 8 C5 12.2301 -26.8830 -0.0293 C.3 1 noname 0.0137 9 C6 14.1580 -31.2398 0.8466 C.2 1 noname -0.0462 10 N4 16.1630 -31.6628 -0.3463 N.2 1 noname -0.3036 11 C7 16.8319 -28.6739 -2.3012 C.2 1 noname -0.0348 12 C8 16.9079 -30.9628 -1.2193 C.2 1 noname 0.0437 13 C9 11.0091 -26.0750 0.4316 C.3 1 noname 0.0054 14 C10 16.2969 -27.3669 -2.2662 C.2 1 noname -0.0314 15 C11 17.8799 -28.9229 -3.2151 C.2 1 noname -0.0314 16 N5 9.7721 -26.7989 0.1296 N.3 1 noname -0.3291 17 C12 16.7858 -26.3549 -3.1091 C.2 1 noname -0.0404 18 C13 18.3688 -27.9119 -4.0601 C.2 1 noname -0.0404 19 C14 17.8328 -26.6039 -4.0270 C.2 1 noname -0.0292 20 C15 18.3277 -25.5729 -4.8849 C.2 1 noname -0.0409 21 C16 17.4717 -24.5609 -5.3848 C.2 1 noname -0.0472 22 C17 19.6916 -25.5259 -5.2649 C.2 1 noname -0.0472 23 C18 17.9567 -23.5459 -6.2278 C.2 1 noname -0.0576 24 C19 20.1795 -24.5129 -6.1078 C.2 1 noname -0.0576 25 C20 19.3116 -23.5218 -6.5897 C.2 1 noname -0.0602 26 H1 11.5181 -28.3599 1.2226 H 1 noname 0.1296 27 H2 12.3751 -30.5099 1.7215 H 1 noname 0.0670 28 H3 12.1831 -27.0189 -1.1113 H 1 noname 0.0445 29 H4 13.1361 -26.3279 0.2226 H 1 noname 0.0445 30 H5 14.1410 -32.1478 1.3116 H 1 noname 0.0815 31 H6 17.7689 -31.3108 -1.6432 H 1 noname 0.0864 32 H7 11.0711 -25.9009 1.5066 H 1 noname 0.0438 33 H8 10.9971 -25.1150 -0.0843 H 1 noname 0.0438 34 H9 15.5489 -27.1259 -1.6171 H 1 noname 0.0629 35 H10 18.2988 -29.8508 -3.2871 H 1 noname 0.0629 36 H11 8.9971 -26.1849 0.3877 H 1 noname 0.1184 37 H12 9.7361 -26.9129 -0.8852 H 1 noname 0.1184 38 H13 16.3748 -25.4239 -3.0340 H 1 noname 0.0629 39 H14 19.1167 -28.1478 -4.7130 H 1 noname 0.0629 40 H15 16.4787 -24.5578 -5.1488 H 1 noname 0.0629 41 H16 20.3495 -26.2258 -4.9208 H 1 noname 0.0629 42 H17 17.3227 -22.8269 -6.5777 H 1 noname 0.0622 43 H18 21.1665 -24.4958 -6.3667 H 1 noname 0.0622 44 H19 19.6655 -22.7858 -7.2026 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 26 1 9 5 9 2 10 5 27 1 11 6 10 1 12 6 9 1 13 7 11 1 14 7 12 1 15 8 13 1 16 8 28 1 17 8 29 1 18 9 30 1 19 10 12 2 20 11 14 2 21 11 15 1 22 12 31 1 23 13 16 1 24 13 32 1 25 13 33 1 26 14 17 1 27 14 34 1 28 15 18 2 29 15 35 1 30 16 36 1 31 16 37 1 32 17 19 2 33 17 38 1 34 18 19 1 35 18 39 1 36 19 20 1 37 20 21 2 38 20 22 1 39 21 23 1 40 21 40 1 41 22 24 2 42 22 41 1 43 23 25 2 44 23 42 1 45 24 25 1 46 24 43 1 47 25 44 1 @SUBSTRUCTURE 1 noname 1