@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=4077 65 68 1 SMALL USER_CHARGES @ATOM 1 O1 3.5390 1.3261 -2.1223 O.2 1 noname -0.2732 2 C1 2.7229 1.8161 -1.3063 C.2 1 noname 0.1071 3 N1 1.7619 1.0092 -0.7302 N.3 1 noname -0.1005 4 C2 2.7939 3.2041 -0.9942 C.2 1 noname 0.0433 5 C3 0.8478 1.5342 0.1597 C.2 1 noname 0.0592 6 C4 1.6949 -0.3856 -1.0722 C.3 1 noname 0.0098 7 C5 3.7648 4.0491 -1.5762 C.2 1 noname -0.0361 8 C6 1.8609 3.7341 -0.0912 C.2 1 noname 0.0152 9 N2 -0.0951 0.7473 0.7357 N.2 1 noname -0.2010 10 C7 0.8798 2.9063 0.4917 C.2 1 noname 0.0153 11 C8 0.6268 -0.6236 -2.1491 C.3 1 noname -0.0515 12 C9 3.6908 4.3812 -2.9461 C.2 1 noname -0.0369 13 C10 4.8208 4.5702 -0.7982 C.2 1 noname -0.0369 14 C11 -1.0191 1.2193 1.6087 C.2 1 noname 0.0902 15 C12 -0.0821 3.3843 1.3957 C.2 1 noname 0.0266 16 C13 4.6567 5.2202 -3.5270 C.2 1 noname -0.0545 17 C14 5.7877 5.4072 -1.3811 C.2 1 noname -0.0545 18 N3 -0.9962 2.5353 1.9228 N.2 1 noname -0.2279 19 N4 -1.9531 0.4374 2.2018 N.3 1 noname 0.0279 20 C15 5.7047 5.7332 -2.7450 C.2 1 noname -0.0509 21 C16 -2.0891 -0.9064 2.0628 C.2 1 noname -0.0401 22 C17 -2.4382 -1.6453 3.2089 C.2 1 noname -0.0437 23 C18 -1.9242 -1.5873 0.8379 C.2 1 noname -0.0437 24 C19 -2.5772 -3.0423 3.1439 C.2 1 noname -0.0300 25 C20 -2.0602 -2.9843 0.7730 C.2 1 noname -0.0300 26 C21 -2.3772 -3.7242 1.9320 C.2 1 noname -0.0202 27 O2 -2.5003 -5.0831 1.9510 O.3 1 noname -0.2777 28 C22 -2.0644 -5.9021 0.8631 C.3 1 noname 0.0661 29 C23 -2.2704 -7.3730 1.2471 C.3 1 noname 0.0223 30 N5 -1.8095 -8.2679 0.1602 N.3 1 noname -0.3015 31 C24 -0.3415 -8.4578 0.2302 C.3 1 noname -0.0046 32 C25 -2.5065 -9.5718 0.2352 C.3 1 noname -0.0046 33 C26 0.2183 -8.8498 -1.1426 C.3 1 noname -0.0524 34 C27 -3.9035 -9.4758 -0.3916 C.3 1 noname -0.0524 35 H1 1.4568 -0.9866 -0.1922 H 1 noname 0.0437 36 H2 2.6498 -0.7486 -1.4581 H 1 noname 0.0437 37 H3 1.8878 4.7282 0.1468 H 1 noname 0.0638 38 H4 0.8878 -0.0706 -3.0521 H 1 noname 0.0244 39 H5 -0.3471 -0.2896 -1.7921 H 1 noname 0.0244 40 H6 0.5778 -1.6875 -2.3821 H 1 noname 0.0244 41 H7 2.9358 4.0132 -3.5280 H 1 noname 0.0629 42 H8 4.8937 4.3412 0.1947 H 1 noname 0.0629 43 H9 -0.1002 4.3693 1.6638 H 1 noname 0.0848 44 H10 4.5977 5.4562 -4.5189 H 1 noname 0.0622 45 H11 6.5506 5.7782 -0.8141 H 1 noname 0.0622 46 H12 -2.5362 0.8734 2.8428 H 1 noname 0.1373 47 H13 6.4066 6.3412 -3.1679 H 1 noname 0.0622 48 H14 -2.5802 -1.1683 4.1009 H 1 noname 0.0640 49 H15 -1.7013 -1.0713 -0.0129 H 1 noname 0.0640 50 H16 -2.8153 -3.5652 3.9869 H 1 noname 0.0650 51 H17 -1.9263 -3.4582 -0.1189 H 1 noname 0.0650 52 H18 -2.6514 -5.6850 -0.0308 H 1 noname 0.0585 53 H19 -1.0094 -5.7140 0.6601 H 1 noname 0.0585 54 H20 -1.7325 -7.5889 2.1721 H 1 noname 0.0454 55 H21 -3.3354 -7.5109 1.4312 H 1 noname 0.0454 56 H22 0.1483 -7.5308 0.5273 H 1 noname 0.0427 57 H23 -0.0906 -9.2268 0.9632 H 1 noname 0.0427 58 H24 -1.9545 -10.3307 -0.3196 H 1 noname 0.0427 59 H25 -2.5915 -9.9008 1.2723 H 1 noname 0.0427 60 H26 1.3042 -8.9257 -1.0806 H 1 noname 0.0243 61 H27 -0.1856 -9.8097 -1.4616 H 1 noname 0.0243 62 H28 -0.0457 -8.0858 -1.8746 H 1 noname 0.0243 63 H29 -4.3665 -10.4637 -0.3946 H 1 noname 0.0243 64 H30 -4.5315 -8.7918 0.1773 H 1 noname 0.0243 65 H31 -3.8175 -9.1177 -1.4175 H 1 noname 0.0243 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 4 8 2 8 5 9 2 9 5 10 1 10 6 11 1 11 6 35 1 12 6 36 1 13 7 12 2 14 7 13 1 15 8 10 1 16 8 37 1 17 9 14 1 18 10 15 2 19 11 38 1 20 11 39 1 21 11 40 1 22 12 16 1 23 12 41 1 24 13 17 2 25 13 42 1 26 14 18 2 27 14 19 1 28 15 18 1 29 15 43 1 30 16 20 2 31 16 44 1 32 17 20 1 33 17 45 1 34 19 21 1 35 19 46 1 36 20 47 1 37 21 22 2 38 21 23 1 39 22 24 1 40 22 48 1 41 23 25 2 42 23 49 1 43 24 26 2 44 24 50 1 45 25 26 1 46 25 51 1 47 26 27 1 48 27 28 1 49 28 29 1 50 28 52 1 51 28 53 1 52 29 30 1 53 29 54 1 54 29 55 1 55 30 31 1 56 30 32 1 57 31 33 1 58 31 56 1 59 31 57 1 60 32 34 1 61 32 58 1 62 32 59 1 63 33 60 1 64 33 61 1 65 33 62 1 66 34 63 1 67 34 64 1 68 34 65 1 @SUBSTRUCTURE 1 noname 1