@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50444119 54 59 1 SMALL USER_CHARGES @ATOM 1 O1 4.2974 -10.1061 -1.7524 O.3 1 noname -0.3257 2 C1 4.0593 -9.5551 -0.5303 C.2 1 noname 0.1235 3 C2 3.4253 -9.5261 -2.5984 C.2 1 noname 0.0591 4 N1 3.0603 -8.6470 -0.6023 N.2 1 noname -0.1837 5 C3 4.7693 -9.9040 0.6427 C.2 1 noname 0.0080 6 C4 2.6602 -8.6220 -1.8794 C.2 1 noname 0.0521 7 C5 3.2273 -9.7180 -3.9735 C.2 1 noname 0.0233 8 C6 4.5103 -9.3240 1.9048 C.2 1 noname 0.0684 9 C7 5.7883 -10.8800 0.5777 C.2 1 noname 0.0166 10 C8 1.6591 -7.8669 -2.5033 C.2 1 noname 0.0034 11 C9 2.2212 -8.9719 -4.6425 C.2 1 noname -0.0159 12 N2 5.2243 -9.7139 2.9859 N.2 1 noname -0.2529 13 N3 3.5762 -8.3839 2.1138 N.3 1 noname -0.1095 14 C10 6.5273 -11.2780 1.7148 C.2 1 noname -0.0273 15 C11 1.4481 -8.0489 -3.8853 C.2 1 noname -0.0214 16 C12 1.9931 -9.1479 -6.0355 C.2 1 noname 0.0101 17 C13 6.2003 -10.6499 2.9349 C.2 1 noname 0.0296 18 C14 7.5483 -12.2630 1.6358 C.2 1 noname 0.0130 19 C15 1.0510 -8.5179 -6.8465 C.2 1 noname 0.0275 20 C16 2.6571 -9.9949 -6.9185 C.2 1 noname -0.0727 21 C17 8.3284 -12.7860 2.6649 C.2 1 noname 0.0297 22 C18 8.0103 -12.9400 0.5118 C.2 1 noname -0.0662 23 N4 1.1610 -8.9688 -8.1065 N.2 1 noname -0.2989 24 N5 2.1160 -9.8409 -8.1345 N.3 1 noname -0.0298 25 N6 9.1763 -13.7000 2.1679 N.2 1 noname -0.2932 26 N7 8.9843 -13.7870 0.8889 N.3 1 noname -0.0213 27 C19 9.7153 -14.6660 0.0399 C.3 1 noname -0.0220 28 C20 8.7852 -15.6800 -0.6530 C.3 1 noname -0.0199 29 C21 10.5143 -13.8889 -1.0230 C.3 1 noname -0.0199 30 C22 9.6042 -16.5920 -1.5790 C.3 1 noname -0.0030 31 C23 11.2663 -14.8729 -1.9311 C.3 1 noname -0.0030 32 N8 10.3192 -15.7909 -2.5830 N.3 1 noname -0.3165 33 H1 3.8103 -10.3930 -4.4685 H 1 noname 0.0657 34 H2 5.9943 -11.3130 -0.3242 H 1 noname 0.0638 35 H3 1.0970 -7.2028 -1.9702 H 1 noname 0.0646 36 H4 3.0311 -8.0638 1.3778 H 1 noname 0.1258 37 H5 3.4462 -8.0238 3.0049 H 1 noname 0.1258 38 H6 0.7160 -7.4958 -4.3333 H 1 noname 0.0629 39 H7 6.6922 -10.8879 3.7969 H 1 noname 0.0846 40 H8 0.3730 -7.8198 -6.5404 H 1 noname 0.0863 41 H9 3.4251 -10.6279 -6.6924 H 1 noname 0.0813 42 H10 8.2713 -12.5259 3.6500 H 1 noname 0.0863 43 H11 7.6733 -12.8210 -0.4431 H 1 noname 0.0816 44 H12 2.4010 -10.3199 -8.9275 H 1 noname 0.1747 45 H13 10.4263 -15.2250 0.6509 H 1 noname 0.0527 46 H14 8.2821 -16.2860 0.1020 H 1 noname 0.0299 47 H15 8.0362 -15.1539 -1.2460 H 1 noname 0.0299 48 H16 9.8372 -13.2888 -1.6330 H 1 noname 0.0299 49 H17 11.2303 -13.2308 -0.5300 H 1 noname 0.0299 50 H18 10.3152 -17.1720 -0.9879 H 1 noname 0.0428 51 H19 8.9281 -17.2790 -2.0890 H 1 noname 0.0428 52 H20 11.9883 -15.4399 -1.3410 H 1 noname 0.0428 53 H21 11.8013 -14.3118 -2.6980 H 1 noname 0.0428 54 H22 10.8732 -16.4409 -3.1450 H 1 noname 0.1222 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 3 7 1 7 4 6 1 8 5 8 2 9 5 9 1 10 6 10 1 11 7 11 2 12 7 33 1 13 8 12 1 14 8 13 1 15 9 14 2 16 9 34 1 17 10 15 2 18 10 35 1 19 11 16 1 20 11 15 1 21 12 17 2 22 13 36 1 23 13 37 1 24 14 18 1 25 14 17 1 26 15 38 1 27 16 19 1 28 16 20 2 29 17 39 1 30 18 21 1 31 18 22 2 32 19 23 2 33 19 40 1 34 20 24 1 35 20 41 1 36 21 25 2 37 21 42 1 38 22 26 1 39 22 43 1 40 23 24 1 41 24 44 1 42 25 26 1 43 26 27 1 44 27 28 1 45 27 29 1 46 27 45 1 47 28 30 1 48 28 46 1 49 28 47 1 50 29 31 1 51 29 48 1 52 29 49 1 53 30 32 1 54 30 50 1 55 30 51 1 56 31 32 1 57 31 52 1 58 31 53 1 59 32 54 1 @SUBSTRUCTURE 1 noname 1