@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50447103 74 78 1 SMALL USER_CHARGES @ATOM 1 N1 37.6935 -8.2134 -0.4451 N.2 1 noname 0.1742 2 C1 37.0275 -7.0623 -0.1651 C.2 1 noname 0.0702 3 C2 37.1025 -9.5103 -0.3701 C.3 1 noname 0.0251 4 C3 39.0625 -8.2613 -0.8441 C.3 1 noname 0.0251 5 C4 35.6575 -7.0743 0.1739 C.2 1 noname 0.0123 6 C5 37.6815 -5.8113 -0.2001 C.2 1 noname 0.0123 7 C6 38.2574 -10.5033 -0.5201 C.3 1 noname 0.0002 8 C7 39.3234 -9.7083 -1.2680 C.3 1 noname 0.0002 9 C8 34.9934 -5.8743 0.4699 C.2 1 noname -0.0818 10 C9 36.9764 -4.6362 0.1039 C.2 1 noname -0.0818 11 N2 35.6564 -4.6822 0.4420 N.3 1 noname -0.0501 12 C10 34.9524 -3.4711 0.7580 C.3 1 noname 0.0321 13 C11 34.5573 -3.4121 2.1831 C.2 1 noname -0.0556 14 C12 33.1992 -3.3981 2.5581 C.2 1 noname -0.0542 15 C13 35.5453 -3.3800 3.1871 C.2 1 noname -0.0542 16 C14 32.8352 -3.3680 3.9162 C.2 1 noname -0.0619 17 C15 35.1822 -3.3490 4.5431 C.2 1 noname -0.0619 18 C16 33.8242 -3.3520 4.9202 C.2 1 noname -0.0567 19 C17 33.4501 -3.3429 6.3492 C.3 1 noname 0.0078 20 C18 33.8921 -4.6449 7.0563 C.3 1 noname 0.0078 21 C19 33.4560 -4.6869 8.4663 C.2 1 noname -0.0567 22 C20 33.9790 -3.7698 9.3994 C.2 1 noname -0.0619 23 C21 32.5260 -5.6518 8.9024 C.2 1 noname -0.0619 24 C22 33.5800 -3.8168 10.7465 C.2 1 noname -0.0542 25 C23 32.1279 -5.6998 10.2484 C.2 1 noname -0.0542 26 C24 32.6539 -4.7857 11.1825 C.2 1 noname -0.0556 27 C25 32.2388 -4.8557 12.6015 C.3 1 noname 0.0321 28 N3 32.6278 -6.0906 13.2226 N.3 1 noname -0.0501 29 C26 33.9488 -6.3506 13.4396 C.2 1 noname -0.0819 30 C27 31.6788 -6.9896 13.6076 C.2 1 noname -0.0819 31 C28 34.3557 -7.5506 14.0427 C.2 1 noname 0.0117 32 C29 32.0417 -8.2015 14.2156 C.2 1 noname 0.0117 33 C30 33.4017 -8.5135 14.4447 C.2 1 noname 0.0683 34 N4 33.7756 -9.6875 15.0258 N.2 1 noname 0.1718 35 C31 35.1566 -10.0044 15.2568 C.3 1 noname 0.0138 36 C32 32.8076 -10.6644 15.4328 C.3 1 noname 0.0138 37 H1 36.6165 -9.6753 0.5938 H 1 noname 0.0912 38 H2 36.3834 -9.6433 -1.1811 H 1 noname 0.0912 39 H3 39.2554 -7.6023 -1.6930 H 1 noname 0.0912 40 H4 39.7064 -7.9923 -0.0050 H 1 noname 0.0912 41 H5 35.1344 -7.9483 0.2059 H 1 noname 0.0698 42 H6 38.6704 -5.7462 -0.4400 H 1 noname 0.0698 43 H7 37.9544 -11.3902 -1.0761 H 1 noname 0.0329 44 H8 38.6334 -10.7832 0.4649 H 1 noname 0.0329 45 H9 39.1704 -9.8112 -2.3430 H 1 noname 0.0329 46 H10 40.3284 -10.0312 -0.9950 H 1 noname 0.0329 47 H11 34.0014 -5.9022 0.7120 H 1 noname 0.0757 48 H12 37.4694 -3.7432 0.0779 H 1 noname 0.0757 49 H13 34.0713 -3.4021 0.1151 H 1 noname 0.0489 50 H14 35.5663 -2.5911 0.5481 H 1 noname 0.0489 51 H15 32.4702 -3.4190 1.8442 H 1 noname 0.0626 52 H16 36.5332 -3.3870 2.9312 H 1 noname 0.0626 53 H17 31.8471 -3.3680 4.1702 H 1 noname 0.0625 54 H18 35.9102 -3.3300 5.2582 H 1 noname 0.0625 55 H19 33.9191 -2.4829 6.8303 H 1 noname 0.0319 56 H20 32.3671 -3.2419 6.4533 H 1 noname 0.0319 57 H21 33.4730 -5.4939 6.5103 H 1 noname 0.0319 58 H22 34.9800 -4.7289 7.0273 H 1 noname 0.0319 59 H23 34.6560 -3.0668 9.1014 H 1 noname 0.0625 60 H24 32.1389 -6.3248 8.2404 H 1 noname 0.0625 61 H25 33.9709 -3.1478 11.4105 H 1 noname 0.0626 62 H26 31.4559 -6.4067 10.5495 H 1 noname 0.0626 63 H27 32.6758 -4.0296 13.1676 H 1 noname 0.0489 64 H28 31.1538 -4.7226 12.6346 H 1 noname 0.0489 65 H29 34.6568 -5.6706 13.1596 H 1 noname 0.0757 66 H30 30.6897 -6.7906 13.4516 H 1 noname 0.0757 67 H31 35.3527 -7.7115 14.1847 H 1 noname 0.0698 68 H32 31.3047 -8.8515 14.4857 H 1 noname 0.0698 69 H33 35.2775 -10.9814 15.7258 H 1 noname 0.0874 70 H34 35.6985 -10.0184 14.3098 H 1 noname 0.0874 71 H35 35.6025 -9.2584 15.9169 H 1 noname 0.0874 72 H36 33.2765 -11.5434 15.8758 H 1 noname 0.0874 73 H37 32.1356 -10.2334 16.1768 H 1 noname 0.0874 74 H38 32.2265 -10.9954 14.5698 H 1 noname 0.0874 @BOND 1 1 2 2 2 1 3 1 3 1 4 1 4 2 5 1 5 2 6 1 6 3 7 1 7 3 37 1 8 3 38 1 9 4 8 1 10 4 39 1 11 4 40 1 12 5 9 2 13 5 41 1 14 6 10 2 15 6 42 1 16 7 8 1 17 7 43 1 18 7 44 1 19 8 45 1 20 8 46 1 21 9 11 1 22 9 47 1 23 10 11 1 24 10 48 1 25 11 12 1 26 12 13 1 27 12 49 1 28 12 50 1 29 13 14 2 30 13 15 1 31 14 16 1 32 14 51 1 33 15 17 2 34 15 52 1 35 16 18 2 36 16 53 1 37 17 18 1 38 17 54 1 39 18 19 1 40 19 20 1 41 19 55 1 42 19 56 1 43 20 21 1 44 20 57 1 45 20 58 1 46 21 22 2 47 21 23 1 48 22 24 1 49 22 59 1 50 23 25 2 51 23 60 1 52 24 26 2 53 24 61 1 54 25 26 1 55 25 62 1 56 26 27 1 57 27 28 1 58 27 63 1 59 27 64 1 60 28 29 1 61 28 30 1 62 29 31 2 63 29 65 1 64 30 32 2 65 30 66 1 66 31 33 1 67 31 67 1 68 32 33 1 69 32 68 1 70 33 34 2 71 34 35 1 72 34 36 1 73 35 69 1 74 35 70 1 75 35 71 1 76 36 72 1 77 36 73 1 78 36 74 1 @SUBSTRUCTURE 1 noname 1