@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3186 68 71 1 SMALL USER_CHARGES @ATOM 1 S1 7.0899 -2.6546 8.6900 S 1 noname -0.1175 2 O1 6.6268 -3.8466 9.6340 O.2 1 noname -0.1983 3 O2 6.7408 -1.1246 8.9510 O.2 1 noname -0.1983 4 N1 8.7619 -2.8226 8.7460 N.3 1 noname 0.0026 5 C1 6.6719 -3.1116 7.0660 C.2 1 noname 0.0191 6 C2 9.6339 -1.7085 8.8480 C.3 1 noname 0.0528 7 C3 6.2958 -2.1365 6.1231 C.2 1 noname 0.0118 8 C4 6.7088 -4.4666 6.6850 C.2 1 noname 0.0118 9 C5 9.5568 -0.8364 7.5831 C.3 1 noname 0.0737 10 C6 11.0848 -2.1965 9.0481 C.3 1 noname -0.0088 11 C7 5.9507 -2.5134 4.8131 C.2 1 noname -0.0364 12 C8 6.3618 -4.8445 5.3761 C.2 1 noname -0.0364 13 O3 9.7697 -1.6394 6.4201 O.3 1 noname -0.2059 14 C9 11.2578 -2.9974 10.2781 C.2 1 noname -0.0661 15 C10 5.9787 -3.8684 4.4421 C.2 1 noname -0.0308 16 C11 9.7457 -1.0783 5.2091 C.2 1 noname 0.0943 17 C12 11.6167 -4.3594 10.2032 C.2 1 noname -0.0476 18 C13 11.0667 -2.4064 11.5442 C.2 1 noname -0.0476 19 O4 9.7946 0.1416 5.1141 O.2 1 noname -0.2574 20 C14 9.6197 -1.8733 4.0822 C.2 1 noname 0.0281 21 C15 11.7767 -5.1194 11.3752 C.2 1 noname -0.0312 22 C16 11.2257 -3.1653 12.7162 C.2 1 noname -0.0312 23 C17 9.4596 -3.2693 4.2052 C.2 1 noname 0.0192 24 C18 9.6166 -1.3142 2.7862 C.2 1 noname 0.0192 25 C19 11.5796 -4.5233 12.6323 C.2 1 noname -0.0019 26 C20 9.2635 -4.0802 3.0742 C.2 1 noname 0.0604 27 C21 9.4286 -2.1202 1.6493 C.2 1 noname 0.0604 28 O5 11.7336 -5.2593 13.7554 O.3 1 noname -0.2861 29 O6 9.0975 -5.4102 3.2593 O.3 1 noname -0.2755 30 C22 9.2295 -3.5112 1.7812 C.2 1 noname 0.0529 31 O7 9.4195 -1.5281 0.4333 O.3 1 noname -0.2755 32 C23 8.9945 -4.2922 0.6613 C.2 1 noname 0.1031 33 O8 9.7864 -4.2531 -0.2696 O.2 1 noname -0.2873 34 C24 7.8844 -5.1141 0.5463 C.2 1 noname 0.0562 35 C25 8.0794 -6.5141 0.5153 C.2 1 noname 0.0517 36 C26 6.5623 -4.5961 0.4894 C.2 1 noname 0.0411 37 O9 9.3253 -7.0410 0.5684 O.3 1 noname -0.2772 38 C27 6.9793 -7.3860 0.4494 C.2 1 noname 0.0017 39 C28 6.3063 -3.2440 0.4674 C.2 1 noname 0.0947 40 C29 5.4683 -5.4850 0.4324 C.2 1 noname -0.0086 41 C30 5.6753 -6.8729 0.4134 C.2 1 noname -0.0188 42 O10 5.5273 -2.7339 1.2575 O.2 1 noname -0.2580 43 O11 6.8813 -2.4679 -0.4314 O.3 1 noname -0.2180 44 H1 9.1358 -3.7165 8.7680 H 1 noname 0.1446 45 H2 9.3328 -1.1004 9.7031 H 1 noname 0.0506 46 H3 6.2747 -1.1514 6.3901 H 1 noname 0.0639 47 H4 6.9848 -5.1775 7.3621 H 1 noname 0.0639 48 H5 8.5757 -0.3654 7.5221 H 1 noname 0.0590 49 H6 10.3168 -0.0544 7.6391 H 1 noname 0.0590 50 H7 11.3738 -2.7804 8.1721 H 1 noname 0.0333 51 H8 11.7458 -1.3284 9.1031 H 1 noname 0.0333 52 H9 5.6797 -1.8034 4.1311 H 1 noname 0.0623 53 H10 6.3887 -5.8285 5.1041 H 1 noname 0.0623 54 H11 5.7287 -4.1424 3.4921 H 1 noname 0.0622 55 H12 11.7607 -4.8014 9.2952 H 1 noname 0.0626 56 H13 10.8107 -1.4213 11.6142 H 1 noname 0.0626 57 H14 12.0347 -6.1044 11.3123 H 1 noname 0.0650 58 H15 11.0836 -2.7283 13.6273 H 1 noname 0.0650 59 H16 9.4635 -3.7042 5.1282 H 1 noname 0.0658 60 H17 9.7375 -0.3082 2.6662 H 1 noname 0.0658 61 H18 11.5765 -4.7702 14.5894 H 1 noname 0.2181 62 H19 9.1325 -5.7032 4.1933 H 1 noname 0.2182 63 H20 9.5915 -0.5631 0.4443 H 1 noname 0.2182 64 H21 9.3583 -8.0200 0.5445 H 1 noname 0.2182 65 H22 7.1273 -8.3960 0.4334 H 1 noname 0.0650 66 H23 4.5142 -5.1240 0.3964 H 1 noname 0.0631 67 H24 4.8772 -7.5079 0.3705 H 1 noname 0.0623 68 H25 6.6472 -1.5219 -0.3434 H 1 noname 0.2216 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 4 44 1 7 5 7 2 8 5 8 1 9 6 9 1 10 6 10 1 11 6 45 1 12 7 11 1 13 7 46 1 14 8 12 2 15 8 47 1 16 9 13 1 17 9 48 1 18 9 49 1 19 10 14 1 20 10 50 1 21 10 51 1 22 11 15 2 23 11 52 1 24 12 15 1 25 12 53 1 26 13 16 1 27 14 17 2 28 14 18 1 29 15 54 1 30 16 19 2 31 16 20 1 32 17 21 1 33 17 55 1 34 18 22 2 35 18 56 1 36 20 23 2 37 20 24 1 38 21 25 2 39 21 57 1 40 22 25 1 41 22 58 1 42 23 26 1 43 23 59 1 44 24 27 2 45 24 60 1 46 25 28 1 47 26 29 1 48 26 30 2 49 27 31 1 50 27 30 1 51 28 61 1 52 29 62 1 53 30 32 1 54 31 63 1 55 32 33 2 56 32 34 1 57 34 35 2 58 34 36 1 59 35 37 1 60 35 38 1 61 36 39 1 62 36 40 2 63 37 64 1 64 38 41 2 65 38 65 1 66 39 42 2 67 39 43 1 68 40 41 1 69 40 66 1 70 41 67 1 71 43 68 1 @SUBSTRUCTURE 1 noname 1