@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3979 50 53 1 SMALL USER_CHARGES @ATOM 1 S1 2.4219 -0.6275 2.4219 S.3 1 noname -0.0620 2 S2 2.0518 -2.4505 3.3320 S.3 1 noname -0.0620 3 C1 0.8677 -0.1424 1.8339 C.2 1 noname -0.0618 4 C2 1.8668 -3.5495 2.0080 C.2 1 noname -0.0618 5 N1 -0.2653 -0.8514 1.9829 N.3 1 noname -0.0420 6 C3 0.5947 1.0226 1.1149 C.2 1 noname 0.0016 7 N2 1.9907 -3.2174 0.7100 N.3 1 noname -0.0420 8 C4 1.5427 -4.9035 2.1110 C.2 1 noname 0.0016 9 C5 -1.2713 -0.1923 1.3930 C.2 1 noname -0.0745 10 C6 -0.7703 0.9866 0.8420 C.2 1 noname -0.0233 11 C7 1.5577 2.0667 0.7290 C.3 1 noname -0.0155 12 C8 1.7667 -4.3054 -0.0389 C.2 1 noname -0.0745 13 C9 1.4866 -5.3794 0.8040 C.2 1 noname -0.0233 14 C10 1.3096 -5.6624 3.3511 C.3 1 noname -0.0155 15 C11 -2.6295 -0.5263 1.2840 C.2 1 noname -0.0426 16 C12 -1.6124 1.8847 0.1660 C.2 1 noname -0.0386 17 C13 1.7956 2.0837 -0.7939 C.3 1 noname 0.0376 18 C14 1.7836 -4.4624 -1.4339 C.2 1 noname -0.0426 19 C15 1.2195 -6.6574 0.2861 C.2 1 noname -0.0386 20 C16 -0.1654 -6.0864 3.4912 C.3 1 noname 0.0376 21 C17 -3.4845 0.3647 0.6041 C.2 1 noname -0.0511 22 C18 -2.9795 1.5618 0.0500 C.2 1 noname -0.0539 23 C19 2.7496 3.0988 -1.1449 C.2 1 noname 0.1349 24 C20 1.5136 -5.7384 -1.9669 C.2 1 noname -0.0511 25 C21 1.2345 -6.8284 -1.1138 C.2 1 noname -0.0539 26 C22 -0.3715 -6.8183 4.7093 C.2 1 noname 0.1349 27 O1 3.8076 2.8029 -1.6758 O.2 1 noname -0.2558 28 O2 2.4875 4.3689 -0.9078 O.3 1 noname -0.2188 29 O3 -0.7505 -7.9773 4.6823 O.2 1 noname -0.2558 30 O4 -0.1655 -6.2403 5.8764 O.3 1 noname -0.2188 31 H1 -0.3403 -1.7034 2.4410 H 1 noname 0.1533 32 H2 2.2047 -2.3344 0.3720 H 1 noname 0.1533 33 H3 2.5116 1.8857 1.2281 H 1 noname 0.0322 34 H4 1.1766 3.0368 1.0541 H 1 noname 0.0322 35 H5 1.9466 -6.5484 3.3502 H 1 noname 0.0322 36 H6 1.5786 -5.0453 4.2112 H 1 noname 0.0322 37 H7 -2.9895 -1.3913 1.6871 H 1 noname 0.0642 38 H8 -1.2464 2.7508 -0.2319 H 1 noname 0.0629 39 H9 0.8635 2.2918 -1.3179 H 1 noname 0.0376 40 H10 2.1705 1.1098 -1.1119 H 1 noname 0.0376 41 H11 1.9876 -3.6723 -2.0469 H 1 noname 0.0642 42 H12 1.0205 -7.4454 0.9041 H 1 noname 0.0629 43 H13 -0.8025 -5.2003 3.5062 H 1 noname 0.0376 44 H14 -0.4545 -6.7123 2.6452 H 1 noname 0.0376 45 H15 -4.4766 0.1438 0.5121 H 1 noname 0.0623 46 H16 -3.6106 2.1999 -0.4368 H 1 noname 0.0622 47 H17 1.5215 -5.8763 -2.9779 H 1 noname 0.0623 48 H18 1.0424 -7.7474 -1.5128 H 1 noname 0.0622 49 H19 3.2025 4.9760 -1.1888 H 1 noname 0.2213 50 H20 -0.3415 -6.8272 6.6404 H 1 noname 0.2213 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 3 5 1 5 3 6 2 6 4 7 1 7 4 8 2 8 5 9 1 9 5 31 1 10 6 10 1 11 6 11 1 12 7 12 1 13 7 32 1 14 8 13 1 15 8 14 1 16 9 15 1 17 9 10 2 18 10 16 1 19 11 17 1 20 11 33 1 21 11 34 1 22 12 18 1 23 12 13 2 24 13 19 1 25 14 20 1 26 14 35 1 27 14 36 1 28 15 21 2 29 15 37 1 30 16 22 2 31 16 38 1 32 17 23 1 33 17 39 1 34 17 40 1 35 18 24 2 36 18 41 1 37 19 25 2 38 19 42 1 39 20 26 1 40 20 43 1 41 20 44 1 42 21 22 1 43 21 45 1 44 22 46 1 45 23 27 2 46 23 28 1 47 24 25 1 48 24 47 1 49 25 48 1 50 26 29 2 51 26 30 1 52 28 49 1 53 30 50 1 @SUBSTRUCTURE 1 noname 1