@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50442672 44 48 1 SMALL USER_CHARGES @ATOM 1 N1 4.3583 -3.5728 -0.4352 N.2 1 noname -0.2392 2 C1 3.3063 -3.8248 0.3878 C.2 1 noname 0.0626 3 C2 5.3523 -4.4818 -0.5711 C.2 1 noname 0.0145 4 N2 2.3172 -2.9177 0.5288 N.3 1 noname -0.0988 5 C3 3.2442 -5.0338 1.1068 C.2 1 noname -0.0221 6 N3 5.3163 -5.6419 0.1138 N.3 1 noname -0.0881 7 C4 6.5174 -4.4518 -1.3341 C.2 1 noname 0.0582 8 C5 2.3111 -1.6717 -0.1551 C.3 1 noname 0.0280 9 C6 4.2942 -5.9538 0.9479 C.2 1 noname -0.0461 10 N4 6.3623 -6.3589 -0.1421 N.2 1 noname -0.3036 11 C7 6.9983 -3.4437 -2.2171 C.2 1 noname -0.0306 12 C8 7.1203 -5.6708 -1.0151 C.2 1 noname 0.0437 13 C9 1.1050 -0.9036 0.1989 C.2 1 noname -0.0137 14 C10 6.1652 -2.3886 -2.6581 C.2 1 noname -0.0218 15 C11 8.3324 -3.4717 -2.6861 C.2 1 noname -0.0308 16 C12 1.1950 0.3314 0.8690 C.2 1 noname 0.0057 17 C13 -0.1760 -1.3876 -0.1310 C.2 1 noname -0.0328 18 C14 6.6422 -1.3895 -3.5311 C.2 1 noname -0.0341 19 C15 8.8233 -2.4836 -3.5551 C.2 1 noname -0.0400 20 N5 0.0669 1.0185 1.1820 N.2 1 noname -0.2518 21 C16 -1.3251 -0.6545 0.2060 C.2 1 noname -0.0244 22 C17 7.9873 -1.4355 -3.9831 C.2 1 noname -0.0307 23 C18 5.7992 -0.3434 -3.9621 C.2 1 noname -0.0467 24 C19 -1.1751 0.5695 0.8760 C.2 1 noname -0.0025 25 C20 8.4672 -0.4354 -4.8541 C.2 1 noname -0.0462 26 C21 6.2872 0.6465 -4.8311 C.2 1 noname -0.0569 27 C22 7.6182 0.6016 -5.2751 C.2 1 noname -0.0569 28 H1 1.5801 -3.1237 1.1259 H 1 noname 0.1300 29 H2 2.4622 -5.2388 1.7289 H 1 noname 0.0670 30 H3 3.2111 -1.1136 0.1139 H 1 noname 0.0483 31 H4 2.3211 -1.8436 -1.2341 H 1 noname 0.0483 32 H5 4.2882 -6.8388 1.4549 H 1 noname 0.0815 33 H6 8.0073 -6.0078 -1.3900 H 1 noname 0.0864 34 H7 5.1922 -2.3436 -2.3531 H 1 noname 0.0635 35 H8 8.9703 -4.2126 -2.3941 H 1 noname 0.0629 36 H9 2.1060 0.7145 1.1230 H 1 noname 0.0842 37 H10 -0.2730 -2.2786 -0.6190 H 1 noname 0.0627 38 H11 9.7944 -2.5335 -3.8701 H 1 noname 0.0629 39 H12 -2.2532 -1.0055 -0.0309 H 1 noname 0.0638 40 H13 4.8281 -0.2974 -3.6470 H 1 noname 0.0629 41 H14 -1.9961 1.1196 1.1301 H 1 noname 0.0839 42 H15 9.4333 -0.4564 -5.1861 H 1 noname 0.0629 43 H16 5.6721 1.4006 -5.1391 H 1 noname 0.0622 44 H17 7.9692 1.3226 -5.9060 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 28 1 9 5 9 2 10 5 29 1 11 6 10 1 12 6 9 1 13 7 11 1 14 7 12 1 15 8 13 1 16 8 30 1 17 8 31 1 18 9 32 1 19 10 12 2 20 11 14 2 21 11 15 1 22 12 33 1 23 13 16 2 24 13 17 1 25 14 18 1 26 14 34 1 27 15 19 2 28 15 35 1 29 16 20 1 30 16 36 1 31 17 21 2 32 17 37 1 33 18 22 1 34 18 23 2 35 19 22 1 36 19 38 1 37 20 24 2 38 21 24 1 39 21 39 1 40 22 25 2 41 23 26 1 42 23 40 1 43 24 41 1 44 25 27 1 45 25 42 1 46 26 27 2 47 26 43 1 48 27 44 1 @SUBSTRUCTURE 1 noname 1