@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50439430 59 63 1 SMALL USER_CHARGES @ATOM 1 O1 12.8211 -9.2483 -3.8167 O.2 1 noname -0.2958 2 C1 13.2150 -8.7493 -2.7367 C.2 1 noname 0.0137 3 N1 13.2310 -9.5362 -1.6327 N.3 1 noname -0.0729 4 C2 13.6420 -7.3984 -2.6886 C.2 1 noname -0.0040 5 C3 12.8139 -10.8991 -1.6166 C.3 1 noname 0.0367 6 C4 13.6259 -6.5983 -3.8545 C.2 1 noname 0.0017 7 C5 14.0929 -6.8144 -1.4817 C.2 1 noname -0.0101 8 C6 13.2209 -11.5150 -0.3317 C.2 1 noname -0.0474 9 C7 11.2900 -11.0170 -1.8246 C.3 1 noname -0.0451 10 C8 14.0468 -5.2524 -3.8265 C.2 1 noname -0.0533 11 C9 14.5168 -5.4764 -1.4366 C.2 1 noname 0.0033 12 C10 14.0998 -12.6178 -0.3176 C.2 1 noname -0.0523 13 C11 12.7438 -11.0090 0.8962 C.2 1 noname -0.0523 14 N2 14.0548 -4.4294 -4.9154 N.3 1 noname 0.0229 15 C12 14.4958 -4.6953 -2.6015 C.2 1 noname 0.0462 16 C13 14.4927 -13.2048 0.8972 C.2 1 noname -0.0592 17 C14 13.1348 -11.5949 2.1122 C.2 1 noname -0.0592 18 C15 14.4627 -3.1424 -4.8693 C.2 1 noname -0.0238 19 C16 13.6948 -4.6663 -6.1882 C.2 1 noname -0.0435 20 N3 14.9047 -3.4004 -2.5705 N.2 1 noname -0.2160 21 C17 14.0097 -12.6928 2.1122 C.2 1 noname -0.0613 22 N4 14.3737 -2.5514 -6.0742 N.2 1 noname -0.2058 23 C18 14.9077 -2.5894 -3.6604 C.2 1 noname 0.0795 24 C19 13.8957 -3.4923 -6.9031 C.2 1 noname 0.0250 25 N5 15.3226 -1.3064 -3.6063 N.3 1 noname -0.0882 26 C20 15.7875 -0.6694 -2.4223 C.3 1 noname 0.0130 27 C21 16.4174 0.6834 -2.7983 C.3 1 noname -0.0349 28 C22 14.6526 -0.4364 -1.4034 C.3 1 noname -0.0349 29 C23 15.3654 1.6544 -3.3612 C.3 1 noname -0.0255 30 C24 13.5916 0.5245 -1.9643 C.3 1 noname -0.0255 31 C25 14.2334 1.8675 -2.3452 C.3 1 noname 0.0542 32 O2 13.2465 2.7165 -2.9151 O.3 1 noname -0.3930 33 H1 13.5709 -9.1582 -0.8087 H 1 noname 0.1320 34 H2 13.3038 -11.4210 -2.4426 H 1 noname 0.0517 35 H3 13.3029 -6.9993 -4.7374 H 1 noname 0.0651 36 H4 14.1188 -7.3593 -0.6187 H 1 noname 0.0631 37 H5 10.9820 -12.0599 -1.7395 H 1 noname 0.0250 38 H6 10.7560 -10.4220 -1.0826 H 1 noname 0.0250 39 H7 11.0229 -10.6590 -2.8195 H 1 noname 0.0250 40 H8 14.8398 -5.0734 -0.5556 H 1 noname 0.0646 41 H9 14.4567 -12.9978 -1.1956 H 1 noname 0.0626 42 H10 12.1099 -10.2089 0.9062 H 1 noname 0.0626 43 H11 15.1276 -14.0037 0.8962 H 1 noname 0.0622 44 H12 12.7838 -11.2218 2.9952 H 1 noname 0.0622 45 H13 13.3377 -5.5432 -6.5701 H 1 noname 0.0812 46 H14 14.2946 -13.1187 2.9952 H 1 noname 0.0622 47 H15 13.7107 -3.3653 -7.8980 H 1 noname 0.0853 48 H16 15.3225 -0.7974 -4.4312 H 1 noname 0.1300 49 H17 16.5595 -1.2863 -1.9593 H 1 noname 0.0468 50 H18 17.1963 0.5255 -3.5461 H 1 noname 0.0283 51 H19 16.8724 1.1254 -1.9113 H 1 noname 0.0283 52 H20 14.1786 -1.3843 -1.1493 H 1 noname 0.0283 53 H21 15.0745 -0.0073 -0.4944 H 1 noname 0.0283 54 H22 15.8404 2.6114 -3.5761 H 1 noname 0.0293 55 H23 14.9514 1.2505 -4.2851 H 1 noname 0.0293 56 H24 12.8256 0.6925 -1.2073 H 1 noname 0.0293 57 H25 13.1276 0.0796 -2.8452 H 1 noname 0.0293 58 H26 14.6354 2.3435 -1.4492 H 1 noname 0.0600 59 H27 12.4895 2.9105 -2.3241 H 1 noname 0.2104 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 33 1 6 4 6 2 7 4 7 1 8 5 8 1 9 5 9 1 10 5 34 1 11 6 10 1 12 6 35 1 13 7 11 2 14 7 36 1 15 8 12 2 16 8 13 1 17 9 37 1 18 9 38 1 19 9 39 1 20 10 14 1 21 10 15 2 22 11 15 1 23 11 40 1 24 12 16 1 25 12 41 1 26 13 17 2 27 13 42 1 28 14 18 1 29 14 19 1 30 15 20 1 31 16 21 2 32 16 43 1 33 17 21 1 34 17 44 1 35 18 22 2 36 18 23 1 37 19 24 2 38 19 45 1 39 20 23 2 40 21 46 1 41 22 24 1 42 23 25 1 43 24 47 1 44 25 26 1 45 25 48 1 46 26 27 1 47 26 28 1 48 26 49 1 49 27 29 1 50 27 50 1 51 27 51 1 52 28 30 1 53 28 52 1 54 28 53 1 55 29 31 1 56 29 54 1 57 29 55 1 58 30 31 1 59 30 56 1 60 30 57 1 61 31 32 1 62 31 58 1 63 32 59 1 @SUBSTRUCTURE 1 noname 1