@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50444386 43 45 1 SMALL USER_CHARGES @ATOM 1 O1 18.1064 -3.0160 2.6710 O.2 1 noname -0.2690 2 C1 16.9983 -2.4719 2.4720 C.2 1 noname 0.1282 3 N1 16.2043 -3.0349 1.5191 N.3 1 noname -0.1036 4 C2 16.5663 -1.3189 3.1961 C.2 1 noname 0.1147 5 C3 14.9772 -2.5438 1.2071 C.2 1 noname 0.0704 6 C4 17.3572 -0.6948 4.1972 C.2 1 noname 0.1227 7 C5 15.2952 -0.8048 2.8751 C.2 1 noname 0.0444 8 N2 14.2281 -3.1428 0.2521 N.2 1 noname -0.1689 9 C6 14.4902 -1.4068 1.8832 C.2 1 noname 0.0279 10 O2 16.9102 0.3132 4.7952 O.2 1 noname -0.2702 11 N3 18.5932 -1.1598 4.5262 N.3 1 noname -0.1343 12 C7 13.0011 -2.6777 -0.0817 C.2 1 noname 0.1242 13 C8 13.2171 -0.9407 1.5202 C.2 1 noname 0.0389 14 C9 19.3962 -0.6157 5.4723 C.2 1 noname -0.0108 15 O3 12.2960 -3.3247 -1.0467 O.3 1 noname -0.2091 16 N4 12.5130 -1.5837 0.5572 N.2 1 noname -0.1957 17 C10 20.1132 0.5803 5.2423 C.2 1 noname -0.0084 18 C11 19.5412 -1.2977 6.6954 C.2 1 noname 0.0165 19 C12 11.0010 -2.8477 -1.4177 C.3 1 noname 0.0456 20 C13 20.9492 1.0843 6.2564 C.2 1 noname -0.0419 21 C14 20.0032 1.2933 3.9563 C.3 1 noname 0.0094 22 C15 20.3792 -0.7996 7.7174 C.2 1 noname -0.0071 23 C16 21.0791 0.4034 7.4785 C.2 1 noname -0.0079 24 C17 20.5081 -1.4776 8.9195 C.2 1 noname 0.0858 25 O4 21.2081 -1.0275 9.8176 O.2 1 noname -0.2586 26 O5 19.8711 -2.6376 9.1096 O.3 1 noname -0.2100 27 C18 20.0080 -3.3386 10.3477 C.3 1 noname 0.0457 28 H1 16.5273 -3.8169 1.0461 H 1 noname 0.1390 29 H2 14.9401 0.0192 3.3652 H 1 noname 0.0640 30 H3 18.9142 -1.9558 4.0763 H 1 noname 0.1374 31 H4 12.8141 -0.1216 1.9763 H 1 noname 0.0848 32 H5 19.0251 -2.1667 6.8394 H 1 noname 0.0647 33 H6 11.0699 -1.8286 -1.8007 H 1 noname 0.0536 34 H7 10.3299 -2.8686 -0.5566 H 1 noname 0.0536 35 H8 10.5969 -3.4927 -2.1977 H 1 noname 0.0536 36 H9 21.4702 1.9484 6.1074 H 1 noname 0.0626 37 H10 20.6602 2.1644 3.9284 H 1 noname 0.0280 38 H11 20.2792 0.6233 3.1413 H 1 noname 0.0280 39 H12 18.9761 1.6314 3.8104 H 1 noname 0.0280 40 H13 21.6931 0.7914 8.1965 H 1 noname 0.0631 41 H14 19.4220 -4.2556 10.3047 H 1 noname 0.0536 42 H15 21.0560 -3.5905 10.5187 H 1 noname 0.0536 43 H16 19.6440 -2.7185 11.1687 H 1 noname 0.0536 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 28 1 6 4 6 1 7 4 7 2 8 5 8 2 9 5 9 1 10 6 10 2 11 6 11 1 12 7 9 1 13 7 29 1 14 8 12 1 15 9 13 2 16 11 14 1 17 11 30 1 18 12 15 1 19 12 16 2 20 13 16 1 21 13 31 1 22 14 17 2 23 14 18 1 24 15 19 1 25 17 20 1 26 17 21 1 27 18 22 2 28 18 32 1 29 19 33 1 30 19 34 1 31 19 35 1 32 20 23 2 33 20 36 1 34 21 37 1 35 21 38 1 36 21 39 1 37 22 24 1 38 22 23 1 39 23 40 1 40 24 25 2 41 24 26 1 42 26 27 1 43 27 41 1 44 27 42 1 45 27 43 1 @SUBSTRUCTURE 1 noname 1