@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50443388 58 60 1 SMALL USER_CHARGES @ATOM 1 O1 18.5385 -14.5398 0.8989 O.3 1 noname -0.2828 2 N1 17.2644 -14.8027 0.8749 N.2 1 noname -0.1123 3 C1 19.1954 -15.7198 0.8699 C.2 1 noname 0.1620 4 C2 17.1043 -16.1377 0.8329 C.2 1 noname 0.1421 5 N2 18.3114 -16.7238 0.8279 N.2 1 noname -0.1199 6 C3 20.6584 -15.8887 0.8859 C.3 1 noname 0.0839 7 C4 15.8653 -16.8117 0.8000 C.2 1 noname -0.0251 8 N3 21.3543 -14.6427 0.9310 N.3 1 noname -0.1070 9 C5 21.1323 -16.6107 2.1580 C.3 1 noname -0.0280 10 C6 14.6522 -16.0896 0.8100 C.2 1 noname -0.0155 11 C7 15.8122 -18.2216 0.7570 C.2 1 noname -0.0155 12 C8 21.4893 -13.8166 -0.1419 C.2 1 noname -0.1387 13 C9 21.9403 -14.3497 2.1930 C.3 1 noname 0.0063 14 C10 21.4673 -15.4717 3.1200 C.3 1 noname -0.0379 15 C11 13.4182 -16.7606 0.7771 C.2 1 noname -0.0507 16 C12 14.5772 -18.8926 0.7231 C.2 1 noname -0.0507 17 N4 22.1553 -12.6976 -0.0548 N.2 1 noname -0.2725 18 N5 20.9443 -14.1226 -1.3258 N.3 1 noname -0.1327 19 C13 13.3701 -18.1676 0.7361 C.2 1 noname -0.0329 20 C14 12.0691 -18.8645 0.6952 C.3 1 noname 0.0085 21 C15 11.2650 -18.6545 1.9943 C.3 1 noname -0.0492 22 C16 9.9500 -19.4515 1.9923 C.3 1 noname -0.0530 23 C17 8.9620 -18.9245 0.9393 C.3 1 noname -0.0533 24 C18 7.6039 -19.6284 1.0774 C.3 1 noname -0.0533 25 C19 6.6229 -19.1084 0.0164 C.3 1 noname -0.0535 26 C20 5.2548 -19.7913 0.1685 C.3 1 noname -0.0561 27 C21 4.2808 -19.2873 -0.9034 C.3 1 noname -0.0654 28 H1 20.9653 -16.4717 0.0150 H 1 noname 0.0562 29 H2 20.3793 -17.2807 2.5770 H 1 noname 0.0288 30 H3 22.0413 -17.1717 1.9370 H 1 noname 0.0288 31 H4 14.6572 -15.0686 0.8411 H 1 noname 0.0630 32 H5 16.6732 -18.7716 0.7491 H 1 noname 0.0630 33 H6 23.0293 -14.3606 2.1131 H 1 noname 0.0435 34 H7 21.6012 -13.3846 2.5731 H 1 noname 0.0435 35 H8 22.2423 -15.7606 3.8301 H 1 noname 0.0280 36 H9 20.5652 -15.1596 3.6491 H 1 noname 0.0280 37 H10 12.5521 -16.2206 0.7821 H 1 noname 0.0625 38 H11 14.5612 -19.9116 0.6921 H 1 noname 0.0625 39 H12 22.5492 -12.4506 0.7552 H 1 noname 0.1898 40 H13 21.0542 -13.5166 -2.0748 H 1 noname 0.1267 41 H14 20.4392 -14.9416 -1.4338 H 1 noname 0.1267 42 H15 11.4970 -18.4855 -0.1537 H 1 noname 0.0316 43 H16 12.2170 -19.9365 0.5542 H 1 noname 0.0316 44 H17 11.0350 -17.5954 2.1263 H 1 noname 0.0270 45 H18 11.8650 -18.9904 2.8423 H 1 noname 0.0270 46 H19 10.1630 -20.5044 1.7983 H 1 noname 0.0267 47 H20 9.4939 -19.3625 2.9784 H 1 noname 0.0267 48 H21 9.3579 -19.1084 -0.0595 H 1 noname 0.0266 49 H22 8.8249 -17.8504 1.0784 H 1 noname 0.0266 50 H23 7.7389 -20.7034 0.9484 H 1 noname 0.0266 51 H24 7.1969 -19.4354 2.0704 H 1 noname 0.0266 52 H25 6.5008 -18.0303 0.1335 H 1 noname 0.0266 53 H26 7.0218 -19.3183 -0.9764 H 1 noname 0.0266 54 H27 4.8458 -19.5693 1.1555 H 1 noname 0.0264 55 H28 5.3728 -20.8703 0.0655 H 1 noname 0.0264 56 H29 4.6707 -19.5192 -1.8944 H 1 noname 0.0230 57 H30 4.1517 -18.2092 -0.8063 H 1 noname 0.0230 58 H31 3.3147 -19.7773 -0.7744 H 1 noname 0.0230 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 3 5 2 5 3 6 1 6 4 7 1 7 4 5 1 8 6 8 1 9 6 9 1 10 6 28 1 11 7 10 2 12 7 11 1 13 8 12 1 14 8 13 1 15 9 14 1 16 9 29 1 17 9 30 1 18 10 15 1 19 10 31 1 20 11 16 2 21 11 32 1 22 12 17 2 23 12 18 1 24 13 14 1 25 13 33 1 26 13 34 1 27 14 35 1 28 14 36 1 29 15 19 2 30 15 37 1 31 16 19 1 32 16 38 1 33 17 39 1 34 18 40 1 35 18 41 1 36 19 20 1 37 20 21 1 38 20 42 1 39 20 43 1 40 21 22 1 41 21 44 1 42 21 45 1 43 22 23 1 44 22 46 1 45 22 47 1 46 23 24 1 47 23 48 1 48 23 49 1 49 24 25 1 50 24 50 1 51 24 51 1 52 25 26 1 53 25 52 1 54 25 53 1 55 26 27 1 56 26 54 1 57 26 55 1 58 27 56 1 59 27 57 1 60 27 58 1 @SUBSTRUCTURE 1 noname 1