@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50446110 46 48 1 SMALL USER_CHARGES @ATOM 1 S1 8.4002 -11.8997 5.2668 S 1 noname -0.0900 2 O1 7.4522 -12.4086 6.4388 O.2 1 noname -0.1941 3 O2 9.9761 -11.7566 5.4169 O.2 1 noname -0.1941 4 N1 8.3072 -13.0285 4.0249 N.3 1 noname 0.1173 5 C1 7.7832 -10.4037 4.6329 C.2 1 noname 0.0181 6 C2 7.1321 -13.4835 3.5620 C.2 1 noname 0.0957 7 C3 6.4632 -10.0006 4.9019 C.2 1 noname 0.0217 8 C4 8.6031 -9.5876 3.8359 C.2 1 noname 0.0217 9 N2 5.9131 -13.1084 3.9820 N.2 1 noname -0.1682 10 C5 6.9731 -14.4234 2.5601 C.2 1 noname 0.0669 11 C6 5.9732 -8.7906 4.3820 C.2 1 noname -0.0115 12 C7 8.1141 -8.3746 3.3220 C.2 1 noname -0.0115 13 O3 5.0011 -13.7574 3.3051 O.3 1 noname -0.3529 14 C8 5.6041 -14.5814 2.4181 C.2 1 noname 0.0898 15 C9 6.7901 -7.9576 3.5921 C.2 1 noname 0.0086 16 C10 4.9131 -15.4763 1.4882 C.3 1 noname 0.0587 17 N3 6.2180 -6.7986 3.1572 N.3 1 noname -0.1348 18 C11 6.7580 -5.7976 2.4123 C.2 1 noname 0.1312 19 O4 7.9369 -5.7986 1.9943 O.2 1 noname -0.2746 20 C12 5.9220 -4.6306 2.0993 C.3 1 noname 0.0468 21 C13 4.7830 -4.9785 1.2234 C.2 1 noname -0.0458 22 C14 3.4600 -4.9025 1.7034 C.2 1 noname -0.0048 23 C15 5.0039 -5.3725 -0.1114 C.2 1 noname -0.0595 24 C16 2.3760 -5.2124 0.8635 C.2 1 noname 0.0146 25 C17 3.9229 -5.6844 -0.9513 C.2 1 noname -0.0508 26 F1 1.1640 -5.1254 1.3405 F 1 noname -0.1659 27 C18 2.5999 -5.6064 -0.4723 C.2 1 noname -0.0070 28 C19 1.4669 -5.9343 -1.3572 C.3 1 noname 0.0137 29 H1 9.1311 -13.3645 3.6420 H 1 noname 0.1523 30 H2 5.8572 -10.5906 5.4740 H 1 noname 0.0639 31 H3 9.5621 -9.8726 3.6340 H 1 noname 0.0639 32 H4 7.7080 -14.9013 2.0391 H 1 noname 0.0682 33 H5 5.0112 -8.5156 4.5891 H 1 noname 0.0639 34 H6 8.7370 -7.8086 2.7500 H 1 noname 0.0639 35 H7 5.6310 -16.0392 0.8913 H 1 noname 0.0301 36 H8 4.2930 -16.1712 2.0543 H 1 noname 0.0301 37 H9 4.2781 -14.8872 0.8253 H 1 noname 0.0301 38 H10 5.2951 -6.6616 3.4242 H 1 noname 0.1371 39 H11 5.5699 -4.2056 3.0403 H 1 noname 0.0411 40 H12 6.5289 -3.8736 1.5984 H 1 noname 0.0411 41 H13 3.2869 -4.6185 2.6694 H 1 noname 0.0656 42 H14 5.9558 -5.4305 -0.4753 H 1 noname 0.0625 43 H15 4.1049 -5.9654 -1.9152 H 1 noname 0.0626 44 H16 1.8079 -6.2143 -2.3551 H 1 noname 0.0280 45 H17 0.9049 -6.7683 -0.9332 H 1 noname 0.0280 46 H18 0.8089 -5.0694 -1.4431 H 1 noname 0.0280 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 4 29 1 7 5 7 2 8 5 8 1 9 6 9 2 10 6 10 1 11 7 11 1 12 7 30 1 13 8 12 2 14 8 31 1 15 9 13 1 16 10 14 2 17 10 32 1 18 11 15 2 19 11 33 1 20 12 15 1 21 12 34 1 22 13 14 1 23 14 16 1 24 15 17 1 25 16 35 1 26 16 36 1 27 16 37 1 28 17 18 1 29 17 38 1 30 18 19 2 31 18 20 1 32 20 21 1 33 20 39 1 34 20 40 1 35 21 22 2 36 21 23 1 37 22 24 1 38 22 41 1 39 23 25 2 40 23 42 1 41 24 26 1 42 24 27 2 43 25 27 1 44 25 43 1 45 27 28 1 46 28 44 1 47 28 45 1 48 28 46 1 @SUBSTRUCTURE 1 noname 1