@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50442758 64 67 1 SMALL USER_CHARGES @ATOM 1 O1 9.4147 -10.6628 5.4993 O.2 1 noname -0.2821 2 C1 9.4157 -10.8487 4.2603 C.2 1 noname 0.0565 3 N1 9.3166 -12.0987 3.7584 N.3 1 noname -0.0638 4 C2 9.5176 -9.7667 3.3764 C.2 1 noname 0.1116 5 C3 9.2266 -13.2727 4.5554 C.3 1 noname 0.0168 6 N2 9.5056 -9.8536 2.0374 N.2 1 noname -0.1089 7 C4 9.6466 -8.4256 3.7054 C.2 1 noname 0.0848 8 C5 8.9186 -14.4737 3.6454 C.3 1 noname -0.0244 9 C6 10.5356 -13.5576 5.3145 C.3 1 noname -0.0244 10 O2 9.6185 -8.6556 1.5274 O.3 1 noname -0.2854 11 C7 9.7146 -7.7225 2.5075 C.2 1 noname 0.1207 12 C8 10.1035 -14.7717 2.7125 C.3 1 noname -0.0006 13 C9 11.6735 -13.8726 4.3305 C.3 1 noname -0.0006 14 C10 9.8475 -6.3234 2.2905 C.2 1 noname 0.0196 15 N3 11.3215 -15.0426 3.5015 N.3 1 noname -0.3061 16 C11 10.2925 -5.4334 3.3046 C.2 1 noname 0.0513 17 C12 9.5475 -5.7834 1.0145 C.2 1 noname 0.0479 18 C13 12.4385 -15.3616 2.5946 C.3 1 noname -0.0133 19 O3 10.6265 -5.8673 4.5556 O.3 1 noname -0.2006 20 C14 10.4005 -4.0523 3.0476 C.2 1 noname -0.0013 21 O4 9.1194 -6.5613 -0.0084 O.3 1 noname -0.2766 22 C15 9.6685 -4.4053 0.7655 C.2 1 noname -0.0040 23 C16 11.9155 -5.9433 5.0157 C.2 1 noname -0.0294 24 C17 10.0924 -3.5382 1.7806 C.2 1 noname 0.0298 25 C18 13.0595 -5.9423 4.1867 C.2 1 noname -0.0260 26 C19 12.0865 -6.0543 6.4077 C.2 1 noname -0.0260 27 O5 10.2034 -2.2141 1.5336 O.3 1 noname -0.2815 28 C20 14.3454 -6.0352 4.7457 C.2 1 noname -0.0558 29 C21 13.3724 -6.1442 6.9668 C.2 1 noname -0.0558 30 C22 14.5134 -6.1292 6.1428 C.2 1 noname -0.0400 31 N4 15.7254 -6.2261 6.7469 N.3 1 noname -0.1455 32 C23 16.9874 -6.0161 6.1229 C.3 1 noname 0.0057 33 C24 17.1924 -4.5380 5.7460 C.3 1 noname -0.0497 34 C25 18.0864 -6.4400 7.1070 C.3 1 noname -0.0497 35 H1 9.2946 -12.1947 2.7934 H 1 noname 0.1317 36 H2 8.4095 -13.1636 5.2715 H 1 noname 0.0470 37 H3 9.6715 -8.0425 4.6505 H 1 noname 0.0676 38 H4 8.7265 -15.3507 4.2645 H 1 noname 0.0295 39 H5 8.0295 -14.2636 3.0485 H 1 noname 0.0295 40 H6 10.8125 -12.6986 5.9256 H 1 noname 0.0295 41 H7 10.3875 -14.4166 5.9705 H 1 noname 0.0295 42 H8 9.8575 -15.6486 2.1115 H 1 noname 0.0431 43 H9 10.2655 -13.9226 2.0455 H 1 noname 0.0431 44 H10 11.8595 -13.0015 3.6986 H 1 noname 0.0431 45 H11 12.5745 -14.0915 4.9036 H 1 noname 0.0431 46 H12 12.6435 -14.5205 1.9306 H 1 noname 0.0394 47 H13 12.1875 -16.2376 1.9956 H 1 noname 0.0394 48 H14 13.3325 -15.5835 3.1776 H 1 noname 0.0394 49 H15 10.7124 -3.4232 3.7877 H 1 noname 0.0678 50 H16 8.9364 -6.0823 -0.8434 H 1 noname 0.2182 51 H17 9.4444 -4.0312 -0.1573 H 1 noname 0.0677 52 H18 12.9604 -5.8782 3.1737 H 1 noname 0.0650 53 H19 11.2694 -6.0662 7.0188 H 1 noname 0.0650 54 H20 10.5044 -1.6791 2.2977 H 1 noname 0.2181 55 H21 15.1564 -6.0352 4.1278 H 1 noname 0.0640 56 H22 13.4734 -6.2202 7.9799 H 1 noname 0.0640 57 H23 15.7334 -6.4671 7.6859 H 1 noname 0.1284 58 H24 17.0753 -6.6370 5.2299 H 1 noname 0.0462 59 H25 18.1883 -4.4029 5.3230 H 1 noname 0.0246 60 H26 16.4533 -4.2290 5.0080 H 1 noname 0.0246 61 H27 17.0923 -3.9119 6.6340 H 1 noname 0.0246 62 H28 19.0654 -6.3100 6.6440 H 1 noname 0.0246 63 H29 18.0343 -5.8310 8.0111 H 1 noname 0.0246 64 H30 17.9553 -7.4890 7.3730 H 1 noname 0.0246 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 35 1 6 4 6 2 7 4 7 1 8 5 8 1 9 5 9 1 10 5 36 1 11 6 10 1 12 7 11 2 13 7 37 1 14 8 12 1 15 8 38 1 16 8 39 1 17 9 13 1 18 9 40 1 19 9 41 1 20 10 11 1 21 11 14 1 22 12 15 1 23 12 42 1 24 12 43 1 25 13 15 1 26 13 44 1 27 13 45 1 28 14 16 2 29 14 17 1 30 15 18 1 31 16 19 1 32 16 20 1 33 17 21 1 34 17 22 2 35 18 46 1 36 18 47 1 37 18 48 1 38 19 23 1 39 20 24 2 40 20 49 1 41 21 50 1 42 22 24 1 43 22 51 1 44 23 25 2 45 23 26 1 46 24 27 1 47 25 28 1 48 25 52 1 49 26 29 2 50 26 53 1 51 27 54 1 52 28 30 2 53 28 55 1 54 29 30 1 55 29 56 1 56 30 31 1 57 31 32 1 58 31 57 1 59 32 33 1 60 32 34 1 61 32 58 1 62 33 59 1 63 33 60 1 64 33 61 1 65 34 62 1 66 34 63 1 67 34 64 1 @SUBSTRUCTURE 1 noname 1