@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50444521 68 71 1 SMALL USER_CHARGES @ATOM 1 O1 18.9036 -5.0346 1.1467 O.2 1 noname -0.2905 2 C1 18.6976 -5.8026 0.1786 C.2 1 noname 0.0325 3 N1 19.5966 -5.8495 -0.8583 N.3 1 noname -0.0643 4 C2 17.5265 -6.5736 0.2347 C.2 1 noname 0.0443 5 C3 19.4175 -6.6415 -2.0393 C.3 1 noname 0.0064 6 C4 20.8057 -5.0854 -0.8292 C.3 1 noname 0.0064 7 C5 17.5834 -7.9716 0.4167 C.2 1 noname 0.1063 8 C6 16.2633 -5.9575 0.1207 C.2 1 noname 0.0202 9 C7 20.5646 -7.6566 -2.1543 C.3 1 noname -0.0369 10 C8 22.0167 -6.0295 -0.9032 C.3 1 noname -0.0369 11 O2 18.7915 -8.6036 0.5668 O.3 1 noname -0.1690 12 N2 16.4173 -8.6647 0.4508 N.2 1 noname -0.1756 13 C9 15.0872 -6.7235 0.1618 C.2 1 noname 0.0137 14 C10 21.9236 -6.9345 -2.1482 C.3 1 noname -0.0377 15 C11 18.9104 -9.9377 0.8509 C.2 1 noname 0.0092 16 C12 15.1842 -8.1136 0.3248 C.2 1 noname 0.0806 17 C13 23.0527 -7.9815 -2.1832 C.3 1 noname -0.0379 18 C14 18.2373 -10.9427 0.1259 C.2 1 noname -0.0118 19 C15 19.7545 -10.3137 1.9100 C.2 1 noname -0.0118 20 O3 14.0500 -8.8776 0.3299 O.3 1 noname -0.1746 21 C16 24.4367 -7.3274 -2.3051 C.3 1 noname -0.0074 22 C17 18.3563 -12.2928 0.4980 C.2 1 noname -0.0240 23 C18 19.8824 -11.6637 2.2771 C.2 1 noname -0.0240 24 C19 14.1120 -10.2407 0.4069 C.2 1 noname 0.0092 25 N3 25.4638 -8.3614 -2.4311 N.3 1 noname -0.3304 26 C20 19.1703 -12.6718 1.5881 C.2 1 noname -0.0300 27 C21 13.6029 -11.0027 -0.6581 C.2 1 noname -0.0120 28 C22 14.6790 -10.8986 1.5160 C.2 1 noname -0.0120 29 C23 19.2673 -14.0248 1.9802 C.2 1 noname -0.0786 30 C24 13.6839 -12.4057 -0.6290 C.2 1 noname -0.0241 31 C25 14.7630 -12.3007 1.5430 C.2 1 noname -0.0241 32 N4 20.3463 -14.4928 2.5512 N.2 1 noname -0.2748 33 N5 18.2502 -14.8818 1.7982 N.3 1 noname -0.1375 34 C26 14.2708 -13.0747 0.4690 C.2 1 noname -0.0302 35 C27 14.3688 -14.4848 0.4881 C.2 1 noname -0.0787 36 N6 15.2828 -15.0938 1.1971 N.2 1 noname -0.2748 37 N7 13.5307 -15.2568 -0.2229 N.3 1 noname -0.1375 38 H1 18.4734 -7.1836 -2.0583 H 1 noname 0.0435 39 H2 19.4405 -5.9835 -2.9093 H 1 noname 0.0435 40 H3 20.8976 -4.4783 0.0717 H 1 noname 0.0435 41 H4 20.8226 -4.4163 -1.6913 H 1 noname 0.0435 42 H5 16.1923 -4.9454 -0.0021 H 1 noname 0.0633 43 H6 20.4535 -8.2166 -3.0843 H 1 noname 0.0282 44 H7 20.5155 -8.3506 -1.3142 H 1 noname 0.0282 45 H8 22.9227 -5.4254 -0.9522 H 1 noname 0.0282 46 H9 22.0456 -6.6455 -0.0031 H 1 noname 0.0282 47 H10 14.1741 -6.2764 0.0688 H 1 noname 0.0667 48 H11 21.9906 -6.3114 -3.0412 H 1 noname 0.0304 49 H12 22.8996 -8.6325 -3.0452 H 1 noname 0.0282 50 H13 23.0166 -8.5875 -1.2771 H 1 noname 0.0282 51 H14 17.6402 -10.6917 -0.6630 H 1 noname 0.0650 52 H15 20.2635 -9.5966 2.4291 H 1 noname 0.0650 53 H16 24.6457 -6.7343 -1.4161 H 1 noname 0.0425 54 H17 24.4637 -6.6843 -3.1851 H 1 noname 0.0425 55 H18 17.8392 -12.9978 -0.0309 H 1 noname 0.0631 56 H19 20.4875 -11.9067 3.0642 H 1 noname 0.0631 57 H20 25.4407 -8.9075 -1.5680 H 1 noname 0.1184 58 H21 26.3638 -7.8784 -2.4491 H 1 noname 0.1184 59 H22 13.1888 -10.5356 -1.4651 H 1 noname 0.0650 60 H23 15.0470 -10.3546 2.2961 H 1 noname 0.0650 61 H24 13.3198 -12.9347 -1.4230 H 1 noname 0.0631 62 H25 15.1909 -12.7517 2.3541 H 1 noname 0.0631 63 H26 20.3913 -15.3898 2.8093 H 1 noname 0.1888 64 H27 18.3361 -15.8059 2.0773 H 1 noname 0.1257 65 H28 17.4181 -14.5758 1.3992 H 1 noname 0.1257 66 H29 15.3358 -16.0268 1.1992 H 1 noname 0.1888 67 H30 13.6167 -16.2218 -0.1968 H 1 noname 0.1257 68 H31 12.8346 -14.8497 -0.7598 H 1 noname 0.1257 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 4 8 1 8 5 9 1 9 5 38 1 10 5 39 1 11 6 10 1 12 6 40 1 13 6 41 1 14 7 11 1 15 7 12 1 16 8 13 2 17 8 42 1 18 9 14 1 19 9 43 1 20 9 44 1 21 10 14 1 22 10 45 1 23 10 46 1 24 11 15 1 25 12 16 2 26 13 16 1 27 13 47 1 28 14 17 1 29 14 48 1 30 15 18 2 31 15 19 1 32 16 20 1 33 17 21 1 34 17 49 1 35 17 50 1 36 18 22 1 37 18 51 1 38 19 23 2 39 19 52 1 40 20 24 1 41 21 25 1 42 21 53 1 43 21 54 1 44 22 26 2 45 22 55 1 46 23 26 1 47 23 56 1 48 24 27 2 49 24 28 1 50 25 57 1 51 25 58 1 52 26 29 1 53 27 30 1 54 27 59 1 55 28 31 2 56 28 60 1 57 29 32 2 58 29 33 1 59 30 34 2 60 30 61 1 61 31 34 1 62 31 62 1 63 32 63 1 64 33 64 1 65 33 65 1 66 34 35 1 67 35 36 2 68 35 37 1 69 36 66 1 70 37 67 1 71 37 68 1 @SUBSTRUCTURE 1 noname 1