@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50442146 59 63 1 SMALL USER_CHARGES @ATOM 1 S1 12.0999 -6.5794 4.8641 S.3 1 noname -0.1889 2 C1 12.4588 -6.9483 6.5252 C.2 1 noname 0.1019 3 C2 10.5488 -7.2863 5.1512 C.2 1 noname 0.0186 4 N1 11.4727 -7.5473 7.2152 N.2 1 noname -0.2153 5 N2 13.6318 -6.6843 7.1402 N.3 1 noname 0.0529 6 C3 10.3888 -7.7453 6.4572 C.2 1 noname 0.0194 7 C4 9.5137 -7.4183 4.2122 C.2 1 noname -0.0208 8 C5 14.7107 -6.0952 6.5753 C.2 1 noname 0.0378 9 C6 9.1877 -8.3483 6.8633 C.2 1 noname -0.0111 10 C7 8.2997 -8.0243 4.6013 C.2 1 noname -0.0437 11 N3 14.7327 -5.6762 5.2843 N.2 1 noname -0.2461 12 C8 15.8557 -5.9192 7.3683 C.2 1 noname -0.0305 13 C9 8.1437 -8.4842 5.9283 C.2 1 noname -0.0467 14 C10 7.1946 -8.1832 3.6433 C.3 1 noname -0.0005 15 C11 15.8227 -5.0971 4.7313 C.2 1 noname 0.0804 16 C12 16.9847 -5.3171 6.7884 C.2 1 noname 0.0128 17 N4 16.9276 -4.9230 5.4934 N.2 1 noname -0.2659 18 N5 15.7786 -4.7051 3.4434 N.3 1 noname -0.0675 19 C13 18.2206 -5.0971 7.5644 C.3 1 noname 0.0635 20 C14 16.8805 -4.1160 2.7644 C.3 1 noname 0.0144 21 C15 19.3676 -5.8580 7.0225 C.2 1 noname -0.0535 22 C16 16.3855 -3.5270 1.4315 C.3 1 noname -0.0348 23 C17 17.9795 -5.1600 2.4835 C.3 1 noname -0.0348 24 C18 19.8675 -6.9850 7.7085 C.2 1 noname -0.0570 25 C19 19.9875 -5.4609 5.8185 C.2 1 noname -0.0570 26 C20 17.5504 -2.8789 0.6665 C.3 1 noname -0.0255 27 C21 19.1505 -4.5159 1.7265 C.3 1 noname -0.0255 28 C22 20.9565 -7.7099 7.1935 C.2 1 noname -0.0613 29 C23 21.0745 -6.1859 5.3005 C.2 1 noname -0.0613 30 C24 18.6604 -3.9079 0.4036 C.3 1 noname 0.0542 31 C25 21.5585 -7.3109 5.9886 C.2 1 noname -0.0629 32 O1 19.7474 -3.2688 -0.2512 O.3 1 noname -0.3930 33 H1 13.7037 -6.9472 8.0703 H 1 noname 0.1381 34 H2 9.6437 -7.0782 3.2582 H 1 noname 0.0641 35 H3 9.0726 -8.6832 7.8203 H 1 noname 0.0645 36 H4 15.8686 -6.2241 8.3424 H 1 noname 0.0675 37 H5 7.2676 -8.9222 6.2154 H 1 noname 0.0626 38 H6 7.4615 -7.7852 2.6633 H 1 noname 0.0279 39 H7 6.9545 -9.2422 3.5363 H 1 noname 0.0279 40 H8 6.3145 -7.6532 4.0093 H 1 noname 0.0279 41 H9 14.9445 -4.8190 2.9624 H 1 noname 0.1315 42 H10 18.0546 -5.3800 8.6075 H 1 noname 0.0381 43 H11 18.4586 -4.0320 7.5505 H 1 noname 0.0381 44 H12 17.2925 -3.3039 3.3684 H 1 noname 0.0469 45 H13 15.9474 -4.3160 0.8195 H 1 noname 0.0283 46 H14 15.6264 -2.7689 1.6305 H 1 noname 0.0283 47 H15 18.3515 -5.5699 3.4215 H 1 noname 0.0283 48 H16 17.5654 -5.9729 1.8845 H 1 noname 0.0283 49 H17 19.4355 -7.2829 8.5836 H 1 noname 0.0625 50 H18 19.6445 -4.6429 5.3145 H 1 noname 0.0625 51 H19 17.1844 -2.4919 -0.2853 H 1 noname 0.0293 52 H20 17.9534 -2.0519 1.2536 H 1 noname 0.0293 53 H21 19.9034 -5.2769 1.5175 H 1 noname 0.0293 54 H22 19.5954 -3.7359 2.3445 H 1 noname 0.0293 55 H23 21.3085 -8.5259 7.6946 H 1 noname 0.0622 56 H24 21.5125 -5.8928 4.4265 H 1 noname 0.0622 57 H25 18.2743 -4.6998 -0.2393 H 1 noname 0.0600 58 H26 22.3474 -7.8388 5.6127 H 1 noname 0.0622 59 H27 20.4953 -3.8648 -0.4672 H 1 noname 0.2104 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 3 7 1 7 4 6 1 8 5 8 1 9 5 33 1 10 6 9 1 11 7 10 2 12 7 34 1 13 8 11 2 14 8 12 1 15 9 13 2 16 9 35 1 17 10 14 1 18 10 13 1 19 11 15 1 20 12 16 2 21 12 36 1 22 13 37 1 23 14 38 1 24 14 39 1 25 14 40 1 26 15 17 2 27 15 18 1 28 16 19 1 29 16 17 1 30 18 20 1 31 18 41 1 32 19 21 1 33 19 42 1 34 19 43 1 35 20 22 1 36 20 23 1 37 20 44 1 38 21 24 2 39 21 25 1 40 22 26 1 41 22 45 1 42 22 46 1 43 23 27 1 44 23 47 1 45 23 48 1 46 24 28 1 47 24 49 1 48 25 29 2 49 25 50 1 50 26 30 1 51 26 51 1 52 26 52 1 53 27 30 1 54 27 53 1 55 27 54 1 56 28 31 2 57 28 55 1 58 29 31 1 59 29 56 1 60 30 32 1 61 30 57 1 62 31 58 1 63 32 59 1 @SUBSTRUCTURE 1 noname 1