@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50447633 60 64 1 SMALL USER_CHARGES @ATOM 1 S1 18.2690 -8.8325 6.6423 S 1 noname -0.0369 2 O1 17.1119 -8.1684 5.7782 O.2 1 noname -0.1890 3 O2 18.2160 -10.3066 7.2373 O.2 1 noname -0.1890 4 N1 19.6801 -8.7445 5.7312 N.3 1 noname 0.1001 5 C1 18.5820 -7.7104 8.0154 C.3 1 noname 0.0829 6 C2 19.8531 -9.3955 4.5602 C.2 1 noname 0.0430 7 C3 18.0649 -8.0304 9.4195 C.3 1 noname -0.0311 8 C4 19.5660 -8.0924 9.1235 C.3 1 noname -0.0311 9 C5 21.0721 -9.2514 3.8723 C.2 1 noname 0.0739 10 C6 18.8570 -10.2165 3.9973 C.2 1 noname 0.0046 11 O3 22.0491 -8.4603 4.4003 O.3 1 noname -0.2393 12 N2 21.2540 -9.8984 2.6923 N.2 1 noname -0.2207 13 C7 19.0709 -10.8735 2.7693 C.2 1 noname -0.0149 14 C8 23.3061 -8.3443 3.7303 C.3 1 noname 0.0441 15 C9 20.3109 -10.6904 2.1273 C.2 1 noname 0.0110 16 C10 18.0708 -11.6855 2.1873 C.2 1 noname 0.0472 17 C11 18.2128 -13.0875 2.0663 C.2 1 noname 0.1038 18 C12 16.9047 -11.0934 1.6933 C.2 1 noname 0.0052 19 O4 19.2518 -13.6115 2.5314 O.2 1 noname -0.2739 20 N3 17.2447 -13.8695 1.4503 N.3 1 noname -0.1243 21 C13 15.8856 -11.8594 1.0823 C.2 1 noname -0.0302 22 C14 16.0696 -13.2714 0.9653 C.2 1 noname 0.0014 23 C15 17.5116 -15.2975 1.3453 C.3 1 noname 0.0225 24 C16 14.6965 -11.2593 0.5893 C.2 1 noname 0.0111 25 C17 15.0255 -14.0144 0.3593 C.2 1 noname -0.0224 26 C18 18.8377 -15.6615 0.6373 C.3 1 noname -0.0366 27 C19 17.5396 -16.0135 2.7105 C.3 1 noname -0.0366 28 N4 13.7504 -12.0413 0.0203 N.2 1 noname -0.2780 29 C20 14.3535 -9.8252 0.6284 C.3 1 noname 0.0360 30 C21 13.8714 -13.3763 -0.1096 C.2 1 noname 0.0258 31 C22 19.6306 -16.5175 1.6315 C.3 1 noname -0.0517 32 C23 18.5676 -17.1336 2.5415 C.3 1 noname -0.0517 33 N5 12.8823 -14.0713 -0.6855 N.3 1 noname -0.1187 34 H1 20.4121 -8.2034 6.0673 H 1 noname 0.1504 35 H2 18.5700 -6.6863 7.6434 H 1 noname 0.0514 36 H3 17.6589 -7.2343 10.0426 H 1 noname 0.0283 37 H4 17.5079 -8.9504 9.5986 H 1 noname 0.0283 38 H5 20.2380 -7.3403 9.5366 H 1 noname 0.0283 39 H6 20.0770 -9.0544 9.0876 H 1 noname 0.0283 40 H7 17.9659 -10.3344 4.4824 H 1 noname 0.0648 41 H8 23.9451 -7.6622 4.2914 H 1 noname 0.0535 42 H9 23.7921 -9.3193 3.6713 H 1 noname 0.0535 43 H10 23.1630 -7.9482 2.7233 H 1 noname 0.0535 44 H11 20.5089 -11.1484 1.2353 H 1 noname 0.0846 45 H12 16.8047 -10.0833 1.7853 H 1 noname 0.0638 46 H13 16.7616 -15.8255 0.7704 H 1 noname 0.0476 47 H14 15.0725 -15.0214 0.2544 H 1 noname 0.0673 48 H15 18.6216 -16.2575 -0.2515 H 1 noname 0.0283 49 H16 19.4107 -14.7824 0.3434 H 1 noname 0.0283 50 H17 16.5595 -16.4235 2.9555 H 1 noname 0.0283 51 H18 17.8625 -15.3454 3.5096 H 1 noname 0.0283 52 H19 13.4304 -9.6991 1.1944 H 1 noname 0.0296 53 H20 14.1884 -9.4741 -0.3905 H 1 noname 0.0296 54 H21 15.1215 -9.2051 1.0834 H 1 noname 0.0296 55 H22 20.2956 -15.8834 2.2195 H 1 noname 0.0267 56 H23 20.2086 -17.2885 1.1205 H 1 noname 0.0267 57 H24 18.1065 -17.9896 2.0465 H 1 noname 0.0267 58 H25 18.9895 -17.4355 3.5006 H 1 noname 0.0267 59 H26 12.9573 -15.0313 -0.7895 H 1 noname 0.1257 60 H27 12.0902 -13.6072 -0.9975 H 1 noname 0.1257 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 4 34 1 7 5 7 1 8 5 8 1 9 5 35 1 10 6 9 2 11 6 10 1 12 7 8 1 13 7 36 1 14 7 37 1 15 8 38 1 16 8 39 1 17 9 11 1 18 9 12 1 19 10 13 2 20 10 40 1 21 11 14 1 22 12 15 2 23 13 16 1 24 13 15 1 25 14 41 1 26 14 42 1 27 14 43 1 28 15 44 1 29 16 17 1 30 16 18 2 31 17 19 2 32 17 20 1 33 18 21 1 34 18 45 1 35 20 22 1 36 20 23 1 37 21 24 1 38 21 22 2 39 22 25 1 40 23 26 1 41 23 27 1 42 23 46 1 43 24 28 2 44 24 29 1 45 25 30 2 46 25 47 1 47 26 31 1 48 26 48 1 49 26 49 1 50 27 32 1 51 27 50 1 52 27 51 1 53 28 30 1 54 29 52 1 55 29 53 1 56 29 54 1 57 30 33 1 58 31 32 1 59 31 55 1 60 31 56 1 61 32 57 1 62 32 58 1 63 33 59 1 64 33 60 1 @SUBSTRUCTURE 1 noname 1