@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50443956 58 62 1 SMALL USER_CHARGES @ATOM 1 O1 29.0280 -9.1333 -3.4854 O.3 1 noname -0.3786 2 C1 27.7831 -8.4422 -3.6033 C.3 1 noname 0.0599 3 C2 28.9590 -10.4381 -2.9104 C.3 1 noname 0.0599 4 C3 27.1141 -8.3502 -2.2234 C.3 1 noname 0.0267 5 C4 28.2980 -10.3571 -1.5254 C.3 1 noname 0.0267 6 N1 27.0610 -9.6551 -1.6463 N.3 1 noname -0.1363 7 C5 25.8870 -10.2140 -1.2543 C.2 1 noname -0.0540 8 C6 25.6870 -10.5639 0.0935 C.2 1 noname -0.0716 9 C7 24.8590 -10.4450 -2.1872 C.2 1 noname -0.0749 10 C8 24.4670 -11.1229 0.5225 C.2 1 noname -0.0541 11 C9 23.6400 -11.0059 -1.7732 C.2 1 noname -0.0582 12 C10 23.4340 -11.3358 -0.4213 C.2 1 noname -0.0663 13 C11 24.2729 -11.4668 1.9425 C.3 1 noname 0.0029 14 N2 22.2260 -11.8228 -0.0463 N.3 1 noname 0.0246 15 C12 21.2640 -11.0488 0.5087 C.2 1 noname 0.0820 16 N3 21.4669 -9.7218 0.7227 N.2 1 noname -0.2270 17 N4 20.0740 -11.6067 0.8667 N.2 1 noname -0.2604 18 C13 20.5009 -8.9638 1.2837 C.2 1 noname 0.0778 19 C14 19.0710 -10.8847 1.4348 C.2 1 noname 0.0151 20 N5 20.5029 -7.6497 1.5787 N.3 1 noname -0.0184 21 C15 19.2859 -9.5187 1.6537 C.2 1 noname -0.0271 22 C16 19.3049 -7.3547 2.1318 C.2 1 noname -0.1037 23 C17 21.5738 -6.7297 1.3518 C.3 1 noname -0.0443 24 C18 18.5169 -8.5027 2.1958 C.2 1 noname -0.0313 25 C19 22.8337 -7.1427 2.1398 C.3 1 noname -0.0341 26 C20 21.9027 -6.6227 -0.1520 C.3 1 noname -0.0341 27 C21 23.9766 -6.1447 1.8979 C.3 1 noname -0.0515 28 C22 23.0486 -5.6267 -0.3870 C.3 1 noname -0.0515 29 C23 24.2975 -6.0546 0.3980 C.3 1 noname -0.0531 30 H1 27.9610 -7.4392 -3.9913 H 1 noname 0.0579 31 H2 27.1300 -8.9822 -4.2912 H 1 noname 0.0579 32 H3 29.9649 -10.8461 -2.8113 H 1 noname 0.0579 33 H4 28.3700 -11.0911 -3.5563 H 1 noname 0.0579 34 H5 26.1221 -7.9052 -2.3313 H 1 noname 0.0458 35 H6 27.7160 -7.7052 -1.5824 H 1 noname 0.0458 36 H7 28.1609 -11.3680 -1.1354 H 1 noname 0.0458 37 H8 28.9549 -9.8061 -0.8504 H 1 noname 0.0458 38 H9 26.4339 -10.3999 0.7706 H 1 noname 0.0642 39 H10 24.9950 -10.1989 -3.1691 H 1 noname 0.0639 40 H11 22.8970 -11.1588 -2.4561 H 1 noname 0.0640 41 H12 25.1748 -11.2718 2.5246 H 1 noname 0.0280 42 H13 23.4579 -10.8718 2.3566 H 1 noname 0.0280 43 H14 24.0229 -12.5247 2.0306 H 1 noname 0.0280 44 H15 22.0350 -12.7607 -0.1972 H 1 noname 0.1373 45 H16 18.1890 -11.3286 1.6938 H 1 noname 0.0848 46 H17 19.0179 -6.4307 2.4558 H 1 noname 0.0792 47 H18 21.2767 -5.7367 1.6978 H 1 noname 0.0509 48 H19 17.5689 -8.5767 2.5658 H 1 noname 0.0644 49 H20 23.1636 -8.1336 1.8259 H 1 noname 0.0285 50 H21 22.6007 -7.1686 3.2038 H 1 noname 0.0285 51 H22 22.2017 -7.5966 -0.5399 H 1 noname 0.0285 52 H23 21.0177 -6.2836 -0.6909 H 1 noname 0.0285 53 H24 23.6845 -5.1617 2.2679 H 1 noname 0.0267 54 H25 24.8635 -6.4776 2.4369 H 1 noname 0.0267 55 H26 22.7386 -4.6317 -0.0629 H 1 noname 0.0267 56 H27 23.2855 -5.5957 -1.4509 H 1 noname 0.0267 57 H28 24.6374 -7.0275 0.0391 H 1 noname 0.0266 58 H29 25.0904 -5.3226 0.2430 H 1 noname 0.0266 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 2 30 1 5 2 31 1 6 3 5 1 7 3 32 1 8 3 33 1 9 4 6 1 10 4 34 1 11 4 35 1 12 5 6 1 13 5 36 1 14 5 37 1 15 6 7 1 16 7 8 2 17 7 9 1 18 8 10 1 19 8 38 1 20 9 11 2 21 9 39 1 22 10 12 2 23 10 13 1 24 11 12 1 25 11 40 1 26 12 14 1 27 13 41 1 28 13 42 1 29 13 43 1 30 14 15 1 31 14 44 1 32 15 16 2 33 15 17 1 34 16 18 1 35 17 19 2 36 18 20 1 37 18 21 2 38 19 21 1 39 19 45 1 40 20 22 1 41 20 23 1 42 21 24 1 43 22 24 2 44 22 46 1 45 23 25 1 46 23 26 1 47 23 47 1 48 24 48 1 49 25 27 1 50 25 49 1 51 25 50 1 52 26 28 1 53 26 51 1 54 26 52 1 55 27 29 1 56 27 53 1 57 27 54 1 58 28 29 1 59 28 55 1 60 28 56 1 61 29 57 1 62 29 58 1 @SUBSTRUCTURE 1 noname 1