@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50444077 68 71 1 SMALL USER_CHARGES @ATOM 1 O1 17.6521 -19.1173 8.4359 O.3 1 noname -0.3786 2 C1 16.7370 -18.0853 8.0759 C.3 1 noname 0.0595 3 C2 18.2240 -19.8312 7.3429 C.3 1 noname 0.0595 4 C3 17.4320 -17.0933 7.1320 C.3 1 noname 0.0222 5 C4 18.9210 -18.8442 6.3960 C.3 1 noname 0.0222 6 N1 17.9669 -17.8072 5.9510 N.3 1 noname -0.2944 7 C5 18.6429 -16.8771 5.0191 C.3 1 noname 0.0237 8 C6 17.6748 -16.0251 4.3011 C.2 1 noname -0.0244 9 C7 16.7058 -16.6170 3.4672 C.2 1 noname -0.0057 10 C8 17.7038 -14.6280 4.4452 C.2 1 noname -0.0202 11 C9 15.7577 -15.8210 2.7782 C.2 1 noname 0.0214 12 C10 16.7597 -13.8570 3.7582 C.2 1 noname 0.0030 13 N2 15.8477 -14.4769 2.9722 N.2 1 noname -0.2420 14 C11 14.7427 -16.3529 1.9132 C.2 1 noname -0.0151 15 C12 13.7717 -15.5529 1.2503 C.2 1 noname 0.0573 16 C13 14.6376 -17.7409 1.6573 C.2 1 noname 0.0281 17 N3 12.8466 -16.1269 0.4423 N.2 1 noname -0.2437 18 N4 13.7116 -14.2028 1.3763 N.3 1 noname -0.0977 19 N5 13.6876 -18.2488 0.8403 N.2 1 noname -0.2670 20 C14 12.7866 -17.4548 0.2274 C.2 1 noname 0.0850 21 C15 12.7486 -13.3708 0.7424 C.3 1 noname 0.0129 22 N6 11.8345 -17.9448 -0.5865 N.3 1 noname -0.0692 23 C16 13.2045 -11.9097 0.9084 C.3 1 noname -0.0349 24 C17 11.3505 -13.5507 1.3704 C.3 1 noname -0.0349 25 C18 11.7015 -19.3277 -0.8735 C.3 1 noname 0.0029 26 C19 12.1935 -10.9487 0.2635 C.3 1 noname -0.0255 27 C20 10.3395 -12.5897 0.7275 C.3 1 noname -0.0255 28 C21 10.5254 -19.5607 -1.8334 C.3 1 noname -0.0404 29 C22 10.8045 -11.1347 0.8925 C.3 1 noname 0.0542 30 C23 10.7744 -18.8927 -3.1954 C.3 1 noname -0.0549 31 O2 9.8794 -10.2676 0.2525 O.3 1 noname -0.3930 32 C24 9.6044 -19.1626 -4.1483 C.3 1 noname -0.0653 33 H1 16.4080 -17.5632 8.9750 H 1 noname 0.0579 34 H2 15.8710 -18.5192 7.5750 H 1 noname 0.0579 35 H3 17.4410 -20.3642 6.8030 H 1 noname 0.0579 36 H4 18.9520 -20.5492 7.7210 H 1 noname 0.0579 37 H5 18.2420 -16.5962 7.6690 H 1 noname 0.0454 38 H6 16.7009 -16.3452 6.8210 H 1 noname 0.0454 39 H7 19.2949 -19.3961 5.5320 H 1 noname 0.0454 40 H8 19.7619 -18.3821 6.9150 H 1 noname 0.0454 41 H9 19.1959 -17.4521 4.2731 H 1 noname 0.0481 42 H10 19.3619 -16.2691 5.5731 H 1 noname 0.0481 43 H11 16.7057 -17.6320 3.3822 H 1 noname 0.0648 44 H12 18.3967 -14.1780 5.0442 H 1 noname 0.0642 45 H13 16.7577 -12.8409 3.8483 H 1 noname 0.0839 46 H14 15.2816 -18.4048 2.0813 H 1 noname 0.0848 47 H15 14.3816 -13.7648 1.9194 H 1 noname 0.1299 48 H16 12.7045 -13.6007 -0.3235 H 1 noname 0.0468 49 H17 11.2155 -17.3218 -0.9964 H 1 noname 0.1312 50 H18 13.2995 -11.6737 1.9695 H 1 noname 0.0283 51 H19 14.1745 -11.7787 0.4285 H 1 noname 0.0283 52 H20 11.4045 -13.3537 2.4425 H 1 noname 0.0283 53 H21 11.0035 -14.5727 1.2185 H 1 noname 0.0283 54 H22 11.5144 -19.8757 0.0525 H 1 noname 0.0433 55 H23 12.6194 -19.7037 -1.3294 H 1 noname 0.0433 56 H24 12.5255 -9.9217 0.4185 H 1 noname 0.0293 57 H25 12.1384 -11.1467 -0.8074 H 1 noname 0.0293 58 H26 10.2425 -12.8227 -0.3334 H 1 noname 0.0293 59 H27 9.3695 -12.7146 1.2085 H 1 noname 0.0293 60 H28 9.6134 -19.1587 -1.3904 H 1 noname 0.0279 61 H29 10.4024 -20.6346 -1.9804 H 1 noname 0.0279 62 H30 10.8504 -10.8856 1.9536 H 1 noname 0.0600 63 H31 11.6914 -19.2896 -3.6323 H 1 noname 0.0264 64 H32 10.8814 -17.8156 -3.0614 H 1 noname 0.0264 65 H33 8.9674 -10.3186 0.6056 H 1 noname 0.2104 66 H34 8.6823 -18.7666 -3.7223 H 1 noname 0.0230 67 H35 9.4983 -20.2366 -4.3063 H 1 noname 0.0230 68 H36 9.7963 -18.6766 -5.1053 H 1 noname 0.0230 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 2 33 1 5 2 34 1 6 3 5 1 7 3 35 1 8 3 36 1 9 4 6 1 10 4 37 1 11 4 38 1 12 5 6 1 13 5 39 1 14 5 40 1 15 6 7 1 16 7 8 1 17 7 41 1 18 7 42 1 19 8 9 2 20 8 10 1 21 9 11 1 22 9 43 1 23 10 12 2 24 10 44 1 25 11 13 2 26 11 14 1 27 12 13 1 28 12 45 1 29 14 15 2 30 14 16 1 31 15 17 1 32 15 18 1 33 16 19 2 34 16 46 1 35 17 20 2 36 18 21 1 37 18 47 1 38 19 20 1 39 20 22 1 40 21 23 1 41 21 24 1 42 21 48 1 43 22 25 1 44 22 49 1 45 23 26 1 46 23 50 1 47 23 51 1 48 24 27 1 49 24 52 1 50 24 53 1 51 25 28 1 52 25 54 1 53 25 55 1 54 26 29 1 55 26 56 1 56 26 57 1 57 27 29 1 58 27 58 1 59 27 59 1 60 28 30 1 61 28 60 1 62 28 61 1 63 29 31 1 64 29 62 1 65 30 32 1 66 30 63 1 67 30 64 1 68 31 65 1 69 32 66 1 70 32 67 1 71 32 68 1 @SUBSTRUCTURE 1 noname 1