@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50443951 55 59 1 SMALL USER_CHARGES @ATOM 1 O1 27.8925 -5.3767 6.7019 O.3 1 noname -0.3786 2 C1 26.5175 -5.0226 6.8589 C.3 1 noname 0.0599 3 C2 28.1485 -6.4947 5.8509 C.3 1 noname 0.0599 4 C3 25.8974 -4.7576 5.4789 C.3 1 noname 0.0267 5 C4 27.5314 -6.2446 4.4649 C.3 1 noname 0.0267 6 N1 26.1634 -5.8745 4.6309 N.3 1 noname -0.1344 7 C5 25.1603 -6.5905 4.0580 C.2 1 noname -0.0434 8 C6 24.2312 -7.2775 4.8621 C.2 1 noname -0.0375 9 C7 25.0513 -6.6715 2.6569 C.2 1 noname -0.0763 10 C8 23.2011 -8.0365 4.2781 C.2 1 noname -0.0008 11 C9 24.0272 -7.4335 2.0700 C.2 1 noname -0.0475 12 O2 22.3551 -8.7124 5.1042 O.3 1 noname -0.2731 13 C10 23.0901 -8.1184 2.8731 C.2 1 noname -0.0330 14 C11 20.9930 -8.2904 5.2042 C.3 1 noname 0.0424 15 N2 22.1300 -8.9254 2.3501 N.3 1 noname 0.0335 16 C12 21.3579 -8.6724 1.2661 C.2 1 noname 0.0840 17 N3 21.4339 -7.5283 0.5401 N.2 1 noname -0.2191 18 N4 20.4539 -9.6144 0.9041 N.2 1 noname -0.2321 19 C13 20.6408 -7.3063 -0.5358 C.2 1 noname 0.0414 20 C14 19.6338 -9.4573 -0.1628 C.2 1 noname 0.0171 21 C15 19.7007 -8.2843 -0.9318 C.2 1 noname -0.0175 22 C16 20.7458 -6.1052 -1.2588 C.2 1 noname 0.0037 23 C17 18.8827 -8.0552 -2.0508 C.2 1 noname -0.0281 24 C18 19.9267 -5.8522 -2.3868 C.2 1 noname -0.0213 25 C19 18.9976 -6.8521 -2.7668 C.2 1 noname -0.0400 26 C20 20.0337 -4.6291 -3.1178 C.2 1 noname -0.0407 27 C21 20.3316 -3.4060 -2.4657 C.2 1 noname -0.0467 28 C22 19.8406 -4.5960 -4.5208 C.2 1 noname -0.0467 29 C23 20.4346 -2.2029 -3.1857 C.2 1 noname -0.0574 30 C24 19.9426 -3.3950 -5.2428 C.2 1 noname -0.0574 31 C25 20.2395 -2.1969 -4.5757 C.2 1 noname -0.0596 32 H1 26.4404 -4.1255 7.4730 H 1 noname 0.0579 33 H2 25.9844 -5.8386 7.3490 H 1 noname 0.0579 34 H3 29.2245 -6.6356 5.7529 H 1 noname 0.0579 35 H4 27.7074 -7.3937 6.2869 H 1 noname 0.0579 36 H5 26.3614 -3.8685 5.0490 H 1 noname 0.0458 37 H6 24.8263 -4.5715 5.5940 H 1 noname 0.0458 38 H7 28.0674 -5.4266 3.9809 H 1 noname 0.0458 39 H8 27.6434 -7.1456 3.8569 H 1 noname 0.0458 40 H9 24.3112 -7.2344 5.8781 H 1 noname 0.0667 41 H10 25.7232 -6.1854 2.0620 H 1 noname 0.0639 42 H11 23.9781 -7.5014 1.0530 H 1 noname 0.0640 43 H12 20.4809 -8.9354 5.9183 H 1 noname 0.0535 44 H13 20.9429 -7.2603 5.5613 H 1 noname 0.0535 45 H14 20.4879 -8.3643 4.2412 H 1 noname 0.0535 46 H15 21.9449 -9.7464 2.8301 H 1 noname 0.1374 47 H16 18.9707 -10.1963 -0.3987 H 1 noname 0.0847 48 H17 21.4378 -5.4161 -0.9587 H 1 noname 0.0652 49 H18 18.1986 -8.7542 -2.3467 H 1 noname 0.0630 50 H19 18.3806 -6.7061 -3.5667 H 1 noname 0.0629 51 H20 20.4656 -3.3770 -1.4547 H 1 noname 0.0629 52 H21 19.6346 -5.4530 -5.0358 H 1 noname 0.0629 53 H22 20.6486 -1.3328 -2.6977 H 1 noname 0.0622 54 H23 19.8025 -3.3939 -6.2538 H 1 noname 0.0622 55 H24 20.3125 -1.3238 -5.0987 H 1 noname 0.0622 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 2 32 1 5 2 33 1 6 3 5 1 7 3 34 1 8 3 35 1 9 4 6 1 10 4 36 1 11 4 37 1 12 5 6 1 13 5 38 1 14 5 39 1 15 6 7 1 16 7 8 2 17 7 9 1 18 8 10 1 19 8 40 1 20 9 11 2 21 9 41 1 22 10 12 1 23 10 13 2 24 11 13 1 25 11 42 1 26 12 14 1 27 13 15 1 28 14 43 1 29 14 44 1 30 14 45 1 31 15 16 1 32 15 46 1 33 16 17 2 34 16 18 1 35 17 19 1 36 18 20 2 37 19 21 1 38 19 22 2 39 20 21 1 40 20 47 1 41 21 23 2 42 22 24 1 43 22 48 1 44 23 25 1 45 23 49 1 46 24 26 1 47 24 25 2 48 25 50 1 49 26 27 2 50 26 28 1 51 27 29 1 52 27 51 1 53 28 30 2 54 28 52 1 55 29 31 2 56 29 53 1 57 30 31 1 58 30 54 1 59 31 55 1 @SUBSTRUCTURE 1 noname 1