@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50447631 67 71 1 SMALL USER_CHARGES @ATOM 1 S1 24.5368 -17.1601 1.0779 S 1 noname -0.0980 2 O1 23.5617 -17.0951 -0.1780 O.2 1 noname -0.1953 3 O2 26.0257 -16.6061 1.0429 O.2 1 noname -0.1953 4 N1 23.8657 -16.2061 2.2949 N.3 1 noname 0.0956 5 C1 24.6198 -18.7811 1.6999 C.2 1 noname 0.0068 6 C2 22.6967 -16.4721 2.9240 C.2 1 noname 0.0433 7 C3 25.3767 -19.0500 2.8539 C.2 1 noname 0.0243 8 C4 23.9007 -19.8210 1.0839 C.2 1 noname 0.0243 9 C5 22.4627 -15.8980 4.1880 C.2 1 noname 0.0743 10 C6 21.7037 -17.3050 2.3750 C.2 1 noname 0.0050 11 C7 25.4016 -20.3459 3.3969 C.2 1 noname -0.0054 12 C8 23.9256 -21.1149 1.6290 C.2 1 noname -0.0054 13 O3 23.4086 -15.0830 4.7341 O.3 1 noname -0.2392 14 N2 21.3067 -16.1730 4.8451 N.2 1 noname -0.2206 15 C9 20.5117 -17.5779 3.0770 C.2 1 noname -0.0147 16 C10 24.6696 -21.3859 2.7970 C.2 1 noname 0.0296 17 C11 23.1916 -14.5059 6.0231 C.3 1 noname 0.0441 18 C12 20.3427 -16.9819 4.3421 C.2 1 noname 0.0113 19 C13 19.5096 -18.4138 2.5241 C.2 1 noname 0.0473 20 O4 24.7195 -22.6118 3.3951 O.3 1 noname -0.2737 21 C14 19.7386 -19.7778 2.2181 C.2 1 noname 0.1038 22 C15 18.2426 -17.8848 2.2632 C.2 1 noname 0.0052 23 C16 23.8445 -23.6777 3.0181 C.3 1 noname 0.0423 24 O5 20.8775 -20.2407 2.4602 O.2 1 noname -0.2739 25 N3 18.7466 -20.5837 1.6722 N.3 1 noname -0.1243 26 C17 17.2056 -18.6707 1.7132 C.2 1 noname -0.0302 27 C18 17.4735 -20.0417 1.4133 C.2 1 noname 0.0014 28 C19 19.0845 -21.9726 1.3922 C.3 1 noname 0.0225 29 C20 15.9196 -18.1267 1.4553 C.2 1 noname 0.0111 30 C21 16.4115 -20.7976 0.8553 C.2 1 noname -0.0224 31 C22 20.2124 -22.1896 0.3673 C.3 1 noname -0.0366 32 C23 19.5054 -22.8155 2.6073 C.3 1 noname -0.0366 33 N4 14.9626 -18.9187 0.9213 N.2 1 noname -0.2780 34 C24 15.4815 -16.7417 1.7113 C.3 1 noname 0.0360 35 C25 15.1615 -20.2146 0.6164 C.2 1 noname 0.0258 36 C26 20.7814 -23.5845 0.6754 C.3 1 noname -0.0517 37 C27 20.1014 -24.0694 1.9633 C.3 1 noname -0.0517 38 N5 14.1564 -20.9245 0.0875 N.3 1 noname -0.1187 39 H1 24.4077 -15.4801 2.6400 H 1 noname 0.1507 40 H2 25.8977 -18.2980 3.3060 H 1 noname 0.0640 41 H3 23.3447 -19.6330 0.2500 H 1 noname 0.0640 42 H4 21.8456 -17.7199 1.4541 H 1 noname 0.0648 43 H5 25.9466 -20.5298 4.2400 H 1 noname 0.0650 44 H6 23.3906 -21.8539 1.1770 H 1 noname 0.0650 45 H7 24.0535 -13.8919 6.2841 H 1 noname 0.0535 46 H8 22.2995 -13.8779 6.0091 H 1 noname 0.0535 47 H9 23.0745 -15.2899 6.7731 H 1 noname 0.0535 48 H10 19.4966 -17.1498 4.8882 H 1 noname 0.0846 49 H11 18.0806 -16.9018 2.4792 H 1 noname 0.0638 50 H12 24.0334 -24.5346 3.6641 H 1 noname 0.0535 51 H13 22.8045 -23.3677 3.1382 H 1 noname 0.0535 52 H14 24.0255 -23.9707 1.9832 H 1 noname 0.0535 53 H15 18.2504 -22.5255 0.9783 H 1 noname 0.0476 54 H16 16.5135 -21.7755 0.6094 H 1 noname 0.0673 55 H17 19.8124 -22.1535 -0.6465 H 1 noname 0.0283 56 H18 21.0033 -21.4485 0.4664 H 1 noname 0.0283 57 H19 20.2684 -22.3255 3.2093 H 1 noname 0.0283 58 H20 18.6454 -23.0655 3.2293 H 1 noname 0.0283 59 H21 14.6345 -16.7617 2.3974 H 1 noname 0.0296 60 H22 15.1585 -16.2957 0.7704 H 1 noname 0.0296 61 H23 16.2545 -16.1117 2.1414 H 1 noname 0.0296 62 H24 21.8593 -23.5194 0.8234 H 1 noname 0.0267 63 H25 20.5673 -24.2734 -0.1425 H 1 noname 0.0267 64 H26 20.8144 -24.5544 2.6314 H 1 noname 0.0267 65 H27 19.2984 -24.7634 1.7124 H 1 noname 0.0267 66 H28 14.2834 -21.8594 -0.1374 H 1 noname 0.1257 67 H29 13.2994 -20.4995 -0.0694 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 39 1 7 5 7 2 8 5 8 1 9 6 9 2 10 6 10 1 11 7 11 1 12 7 40 1 13 8 12 2 14 8 41 1 15 9 13 1 16 9 14 1 17 10 15 2 18 10 42 1 19 11 16 2 20 11 43 1 21 12 16 1 22 12 44 1 23 13 17 1 24 14 18 2 25 15 19 1 26 15 18 1 27 16 20 1 28 17 45 1 29 17 46 1 30 17 47 1 31 18 48 1 32 19 21 1 33 19 22 2 34 20 23 1 35 21 24 2 36 21 25 1 37 22 26 1 38 22 49 1 39 23 50 1 40 23 51 1 41 23 52 1 42 25 27 1 43 25 28 1 44 26 29 1 45 26 27 2 46 27 30 1 47 28 31 1 48 28 32 1 49 28 53 1 50 29 33 2 51 29 34 1 52 30 35 2 53 30 54 1 54 31 36 1 55 31 55 1 56 31 56 1 57 32 37 1 58 32 57 1 59 32 58 1 60 33 35 1 61 34 59 1 62 34 60 1 63 34 61 1 64 35 38 1 65 36 37 1 66 36 62 1 67 36 63 1 68 37 64 1 69 37 65 1 70 38 66 1 71 38 67 1 @SUBSTRUCTURE 1 noname 1