@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50442685 53 57 1 SMALL USER_CHARGES @ATOM 1 N1 20.7410 -21.6416 -0.5327 N.2 1 noname -0.2395 2 C1 19.6969 -21.9126 0.2953 C.2 1 noname 0.0624 3 C2 21.7110 -22.5636 -0.7336 C.2 1 noname 0.0145 4 N2 18.7308 -20.9935 0.4993 N.3 1 noname -0.1008 5 C3 19.6168 -23.1566 0.9494 C.2 1 noname -0.0224 6 N3 21.6519 -23.7616 -0.1175 N.3 1 noname -0.0883 7 C4 22.8579 -22.5265 -1.5246 C.2 1 noname 0.0582 8 C5 18.7468 -19.7104 -0.1085 C.3 1 noname 0.0171 9 C6 20.6388 -24.0926 0.7194 C.2 1 noname -0.0462 10 N4 22.6639 -24.4976 -0.4455 N.2 1 noname -0.3036 11 C7 23.3529 -21.4844 -2.3616 C.2 1 noname -0.0306 12 C8 23.4199 -23.7855 -1.3005 C.2 1 noname 0.0437 13 C9 17.5027 -18.9043 0.3045 C.3 1 noname 0.0226 14 C10 24.4269 -21.7224 -3.2526 C.2 1 noname -0.0218 15 C11 22.7978 -20.1844 -2.3335 C.2 1 noname -0.0308 16 N5 17.2656 -18.9303 1.7596 N.3 1 noname -0.2993 17 C12 16.2176 -19.4793 -0.3094 C.3 1 noname -0.0351 18 C13 24.9309 -20.7053 -4.0896 C.2 1 noname -0.0341 19 C14 23.2888 -19.1593 -3.1595 C.2 1 noname -0.0400 20 C15 15.8575 -18.5292 1.8906 C.3 1 noname -0.0014 21 C16 18.1766 -18.0212 2.4827 C.3 1 noname -0.0043 22 C17 15.1385 -19.2592 0.7546 C.3 1 noname -0.0389 23 C18 24.3559 -19.4082 -4.0415 C.2 1 noname -0.0307 24 C19 25.9999 -20.9603 -4.9735 C.2 1 noname -0.0467 25 C20 17.9615 -18.1172 3.9988 C.3 1 noname -0.0524 26 C21 24.8589 -18.3891 -4.8765 C.2 1 noname -0.0462 27 C22 26.4939 -19.9382 -5.8005 C.2 1 noname -0.0569 28 C23 25.9249 -18.6551 -5.7515 C.2 1 noname -0.0569 29 H1 17.9967 -21.2095 1.0954 H 1 noname 0.1296 30 H2 18.8407 -23.3755 1.5745 H 1 noname 0.0670 31 H3 19.6427 -19.1703 0.2035 H 1 noname 0.0448 32 H4 18.7587 -19.8124 -1.1945 H 1 noname 0.0448 33 H5 20.6168 -25.0056 1.1745 H 1 noname 0.0815 34 H6 24.2869 -24.1285 -1.7155 H 1 noname 0.0864 35 H7 17.6146 -17.8732 -0.0364 H 1 noname 0.0480 36 H8 24.8509 -22.6514 -3.3035 H 1 noname 0.0635 37 H9 22.0298 -19.9573 -1.7035 H 1 noname 0.0629 38 H10 16.3226 -20.5463 -0.5094 H 1 noname 0.0283 39 H11 15.9685 -18.9522 -1.2314 H 1 noname 0.0283 40 H12 22.8628 -18.2322 -3.1095 H 1 noname 0.0629 41 H13 15.7474 -17.4511 1.7557 H 1 noname 0.0430 42 H14 15.4504 -18.8282 2.8577 H 1 noname 0.0430 43 H15 19.2075 -18.3042 2.2717 H 1 noname 0.0427 44 H16 18.0225 -16.9891 2.1607 H 1 noname 0.0427 45 H17 14.3164 -18.6571 0.3656 H 1 noname 0.0280 46 H18 14.7654 -20.2212 1.1076 H 1 noname 0.0280 47 H19 26.4249 -21.8883 -5.0195 H 1 noname 0.0629 48 H20 18.7175 -17.5201 4.5099 H 1 noname 0.0243 49 H21 16.9724 -17.7391 4.2608 H 1 noname 0.0243 50 H22 18.0484 -19.1561 4.3158 H 1 noname 0.0243 51 H23 24.4548 -17.4510 -4.8515 H 1 noname 0.0629 52 H24 27.2678 -20.1281 -6.4375 H 1 noname 0.0622 53 H25 26.2868 -17.9140 -6.3535 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 29 1 9 5 9 2 10 5 30 1 11 6 10 1 12 6 9 1 13 7 11 1 14 7 12 1 15 8 13 1 16 8 31 1 17 8 32 1 18 9 33 1 19 10 12 2 20 11 14 2 21 11 15 1 22 12 34 1 23 13 16 1 24 13 17 1 25 13 35 1 26 14 18 1 27 14 36 1 28 15 19 2 29 15 37 1 30 16 20 1 31 16 21 1 32 17 22 1 33 17 38 1 34 17 39 1 35 18 23 1 36 18 24 2 37 19 23 1 38 19 40 1 39 20 22 1 40 20 41 1 41 20 42 1 42 21 25 1 43 21 43 1 44 21 44 1 45 22 45 1 46 22 46 1 47 23 26 2 48 24 27 1 49 24 47 1 50 25 48 1 51 25 49 1 52 25 50 1 53 26 28 1 54 26 51 1 55 27 28 2 56 27 52 1 57 28 53 1 @SUBSTRUCTURE 1 noname 1