@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50443957 59 63 1 SMALL USER_CHARGES @ATOM 1 O1 20.0906 -7.8599 -1.1584 O.3 1 noname -0.3786 2 C1 20.0706 -9.1869 -0.6324 C.3 1 noname 0.0599 3 C2 18.8125 -7.2598 -1.3714 C.3 1 noname 0.0599 4 C3 19.2365 -10.0939 -1.5513 C.3 1 noname 0.0267 5 C4 17.9765 -8.1498 -2.3043 C.3 1 noname 0.0267 6 N1 17.9705 -9.4768 -1.7803 N.3 1 noname -0.1344 7 C5 16.8094 -10.0818 -1.4293 C.2 1 noname -0.0434 8 C6 16.5054 -10.2757 -0.0702 C.2 1 noname -0.0375 9 C7 15.8853 -10.4787 -2.4122 C.2 1 noname -0.0763 10 C8 15.2713 -10.8367 0.3188 C.2 1 noname -0.0007 11 C9 14.6542 -11.0407 -2.0362 C.2 1 noname -0.0475 12 O2 14.9232 -11.0217 1.6298 O.3 1 noname -0.2731 13 C10 14.3322 -11.1977 -0.6751 C.2 1 noname -0.0330 14 C11 15.7782 -10.6657 2.7189 C.3 1 noname 0.0424 15 N2 13.0911 -11.6417 -0.3501 N.3 1 noname 0.0340 16 C12 12.1690 -10.8586 0.2599 C.2 1 noname 0.0822 17 N3 12.4600 -9.5715 0.5900 N.2 1 noname -0.2263 18 N4 10.9319 -11.3516 0.5450 N.2 1 noname -0.2598 19 C13 11.5429 -8.7935 1.2000 C.2 1 noname 0.0778 20 C14 9.9708 -10.6045 1.1580 C.2 1 noname 0.0152 21 N5 11.6439 -7.5154 1.6091 N.3 1 noname -0.0184 22 C15 10.2828 -9.2834 1.5011 C.2 1 noname -0.0264 23 C16 10.4618 -7.1753 2.1702 C.2 1 noname -0.1037 24 C17 12.7929 -6.6733 1.4752 C.3 1 noname -0.0443 25 C18 9.5837 -8.2574 2.1182 C.2 1 noname -0.0313 26 C19 14.0018 -7.2682 2.2282 C.3 1 noname -0.0341 27 C20 13.1458 -6.4612 -0.0127 C.3 1 noname -0.0341 28 C21 15.2428 -6.3771 2.0673 C.3 1 noname -0.0515 29 C22 14.3918 -5.5762 -0.1617 C.3 1 noname -0.0515 30 C23 15.5828 -6.2021 0.5803 C.3 1 noname -0.0531 31 H1 21.0896 -9.5688 -0.5693 H 1 noname 0.0579 32 H2 19.6305 -9.1768 0.3656 H 1 noname 0.0579 33 H3 18.2984 -7.1498 -0.4153 H 1 noname 0.0579 34 H4 18.9425 -6.2757 -1.8223 H 1 noname 0.0579 35 H5 19.1365 -11.0799 -1.0912 H 1 noname 0.0458 36 H6 19.7545 -10.2038 -2.5053 H 1 noname 0.0458 37 H7 16.9704 -7.7328 -2.3843 H 1 noname 0.0458 38 H8 18.4344 -8.1578 -3.2943 H 1 noname 0.0458 39 H9 17.1803 -9.9867 0.6368 H 1 noname 0.0667 40 H10 16.0993 -10.3417 -3.4002 H 1 noname 0.0639 41 H11 13.9792 -11.3037 -2.7551 H 1 noname 0.0640 42 H12 15.2721 -10.9016 3.6550 H 1 noname 0.0535 43 H13 16.7092 -11.2336 2.6690 H 1 noname 0.0535 44 H14 15.9982 -9.5976 2.6970 H 1 noname 0.0535 45 H15 12.8350 -12.5407 -0.6080 H 1 noname 0.1374 46 H16 9.0528 -11.0004 1.3611 H 1 noname 0.0848 47 H17 10.2417 -6.2632 2.5712 H 1 noname 0.0792 48 H18 12.5788 -5.6942 1.9092 H 1 noname 0.0509 49 H19 8.6257 -8.2873 2.4652 H 1 noname 0.0644 50 H20 14.2348 -8.2572 1.8363 H 1 noname 0.0285 51 H21 13.7598 -7.3562 3.2873 H 1 noname 0.0285 52 H22 13.3428 -7.4212 -0.4907 H 1 noname 0.0285 53 H23 12.3047 -5.9822 -0.5167 H 1 noname 0.0285 54 H24 15.0508 -5.4011 2.5153 H 1 noname 0.0267 55 H25 16.0878 -6.8421 2.5764 H 1 noname 0.0267 56 H26 14.1868 -4.5861 0.2493 H 1 noname 0.0267 57 H27 14.6387 -5.4771 -1.2187 H 1 noname 0.0267 58 H28 15.8148 -7.1740 0.1413 H 1 noname 0.0266 59 H29 16.4518 -5.5510 0.4813 H 1 noname 0.0266 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 2 31 1 5 2 32 1 6 3 5 1 7 3 33 1 8 3 34 1 9 4 6 1 10 4 35 1 11 4 36 1 12 5 6 1 13 5 37 1 14 5 38 1 15 6 7 1 16 7 8 2 17 7 9 1 18 8 10 1 19 8 39 1 20 9 11 2 21 9 40 1 22 10 12 1 23 10 13 2 24 11 13 1 25 11 41 1 26 12 14 1 27 13 15 1 28 14 42 1 29 14 43 1 30 14 44 1 31 15 16 1 32 15 45 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 22 1 40 20 46 1 41 21 23 1 42 21 24 1 43 22 25 1 44 23 25 2 45 23 47 1 46 24 26 1 47 24 27 1 48 24 48 1 49 25 49 1 50 26 28 1 51 26 50 1 52 26 51 1 53 27 29 1 54 27 52 1 55 27 53 1 56 28 30 1 57 28 54 1 58 28 55 1 59 29 30 1 60 29 56 1 61 29 57 1 62 30 58 1 63 30 59 1 @SUBSTRUCTURE 1 noname 1