@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50447643 48 51 1 SMALL USER_CHARGES @ATOM 1 O1 26.6615 -6.5753 2.3068 O.2 1 noname -0.2740 2 C1 25.5425 -6.0562 2.0779 C.2 1 noname 0.1036 3 N1 24.5195 -6.8111 1.5229 N.3 1 noname -0.1243 4 C2 25.3685 -4.6912 2.4099 C.2 1 noname 0.0463 5 C3 23.2846 -6.2071 1.2350 C.2 1 noname 0.0014 6 C4 24.7955 -8.2180 1.2680 C.3 1 noname 0.0225 7 C5 26.4004 -3.9212 2.9969 C.2 1 noname -0.0163 8 C6 24.1265 -4.1042 2.1500 C.2 1 noname 0.0050 9 C7 23.0686 -4.8332 1.5600 C.2 1 noname -0.0302 10 C8 22.2186 -6.9031 0.6121 C.2 1 noname -0.0224 11 C9 25.8584 -8.4470 0.1751 C.3 1 noname -0.0366 12 C10 25.2655 -9.0220 2.5040 C.3 1 noname -0.0366 13 C11 26.9204 -4.2512 4.2659 C.2 1 noname 0.0273 14 C12 26.9434 -2.8003 2.3350 C.2 1 noname -0.0085 15 C13 21.8116 -4.2322 1.2821 C.2 1 noname 0.0111 16 C14 21.0006 -6.2641 0.3531 C.2 1 noname 0.0258 17 C15 26.5574 -9.7439 0.5831 C.3 1 noname -0.0517 18 C16 26.5984 -9.6709 2.1100 C.3 1 noname -0.0517 19 N2 27.9113 -3.5032 4.8109 N.2 1 noname -0.2207 20 C17 27.9673 -2.0452 2.9280 C.2 1 noname 0.0102 21 N3 20.8416 -4.9711 0.6962 N.2 1 noname -0.2780 22 C18 21.4235 -2.8392 1.5671 C.3 1 noname 0.0360 23 N4 19.9896 -6.9170 -0.2327 N.3 1 noname -0.1187 24 C19 28.4492 -2.4202 4.1919 C.2 1 noname 0.0665 25 O2 29.4471 -1.6902 4.7590 O.3 1 noname -0.2437 26 C20 29.9920 -2.0921 6.0170 C.3 1 noname 0.0440 27 H1 23.9235 -8.7620 0.9270 H 1 noname 0.0476 28 H2 23.9995 -3.1232 2.3950 H 1 noname 0.0638 29 H3 22.3035 -7.8720 0.3261 H 1 noname 0.0673 30 H4 25.3924 -8.5500 -0.8057 H 1 noname 0.0283 31 H5 26.5873 -7.6380 0.1471 H 1 noname 0.0283 32 H6 25.3924 -8.3970 3.3880 H 1 noname 0.0283 33 H7 24.5384 -9.8029 2.7260 H 1 noname 0.0283 34 H8 26.5584 -5.0541 4.7819 H 1 noname 0.0846 35 H9 26.5964 -2.5283 1.4131 H 1 noname 0.0631 36 H10 27.5613 -9.8058 0.1612 H 1 noname 0.0267 37 H11 25.9613 -10.6018 0.2692 H 1 noname 0.0267 38 H12 27.4253 -9.0339 2.4241 H 1 noname 0.0267 39 H13 26.7023 -10.6628 2.5510 H 1 noname 0.0267 40 H14 28.3582 -1.2363 2.4461 H 1 noname 0.0667 41 H15 20.5515 -2.8432 2.2211 H 1 noname 0.0296 42 H16 21.1545 -2.3502 0.6302 H 1 noname 0.0296 43 H17 22.2055 -2.2572 2.0451 H 1 noname 0.0296 44 H18 20.0895 -7.8479 -0.4847 H 1 noname 0.1257 45 H19 19.1546 -6.4550 -0.4047 H 1 noname 0.1257 46 H20 30.7750 -1.3901 6.3040 H 1 noname 0.0535 47 H21 29.2160 -2.0920 6.7840 H 1 noname 0.0535 48 H22 30.4250 -3.0910 5.9380 H 1 noname 0.0535 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 4 8 2 8 5 9 2 9 5 10 1 10 6 11 1 11 6 12 1 12 6 27 1 13 7 13 2 14 7 14 1 15 8 9 1 16 8 28 1 17 9 15 1 18 10 16 2 19 10 29 1 20 11 17 1 21 11 30 1 22 11 31 1 23 12 18 1 24 12 32 1 25 12 33 1 26 13 19 1 27 13 34 1 28 14 20 2 29 14 35 1 30 15 21 2 31 15 22 1 32 16 23 1 33 16 21 1 34 17 18 1 35 17 36 1 36 17 37 1 37 18 38 1 38 18 39 1 39 19 24 2 40 20 24 1 41 20 40 1 42 22 41 1 43 22 42 1 44 22 43 1 45 23 44 1 46 23 45 1 47 24 25 1 48 25 26 1 49 26 46 1 50 26 47 1 51 26 48 1 @SUBSTRUCTURE 1 noname 1