@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50444267 77 81 1 SMALL USER_CHARGES @ATOM 1 S1 14.0499 -22.0980 5.2189 S 1 noname -0.1151 2 O1 15.0128 -23.3389 4.9649 O.2 1 noname -0.1974 3 O2 13.6678 -21.5869 6.6759 O.2 1 noname -0.1974 4 N1 14.7118 -20.8089 4.3519 N.3 1 noname 0.0109 5 C1 12.5318 -22.4169 4.4379 C.2 1 noname 0.0183 6 C2 15.2868 -21.0269 3.0729 C.3 1 noname 0.0401 7 C3 14.7598 -19.4928 4.8840 C.3 1 noname 0.0401 8 C4 12.1937 -23.7159 4.0230 C.2 1 noname 0.0207 9 C5 11.6247 -21.3659 4.2210 C.2 1 noname 0.0207 10 C6 16.7478 -20.5538 3.1050 C.3 1 noname 0.0609 11 C7 16.2237 -19.0258 4.9060 C.3 1 noname 0.0609 12 C8 10.9617 -23.9579 3.3930 C.2 1 noname -0.0112 13 C9 10.3947 -21.6088 3.5870 C.2 1 noname -0.0112 14 O3 16.8068 -19.2207 3.6160 O.3 1 noname -0.3785 15 C10 10.0446 -22.9118 3.1621 C.2 1 noname 0.0077 16 N2 8.8825 -23.2738 2.5411 N.3 1 noname -0.1330 17 C11 7.8174 -22.5097 2.1551 C.2 1 noname 0.0959 18 O4 7.8324 -21.2717 2.3362 O.2 1 noname -0.2732 19 C12 6.6844 -23.1097 1.5372 C.2 1 noname 0.0017 20 C13 5.5563 -22.3786 1.0862 C.2 1 noname 0.0799 21 C14 6.6223 -24.5057 1.3382 C.2 1 noname 0.0521 22 N3 4.5132 -23.0266 0.5112 N.2 1 noname -0.2367 23 N4 5.4802 -21.0285 1.1833 N.3 1 noname -0.0930 24 N5 5.5513 -25.0896 0.7522 N.2 1 noname -0.2599 25 C15 4.4922 -24.3656 0.3373 C.2 1 noname 0.0985 26 C16 4.3662 -20.2575 0.7513 C.3 1 noname 0.0129 27 N6 3.4571 -24.9905 -0.2586 N.3 1 noname -0.0649 28 C17 4.7991 -18.7884 0.6174 C.3 1 noname -0.0349 29 C18 3.2111 -20.3594 1.7644 C.3 1 noname -0.0349 30 C19 2.3041 -24.3095 -0.7376 C.3 1 noname 0.0142 31 C20 3.6161 -17.9224 0.1564 C.3 1 noname -0.0255 32 C21 2.0191 -19.5074 1.3024 C.3 1 noname -0.0255 33 C22 1.5180 -25.2454 -1.6695 C.3 1 noname -0.0373 34 C23 1.3970 -23.8754 0.4294 C.3 1 noname -0.0373 35 C24 2.4450 -18.0393 1.1455 C.3 1 noname 0.0542 36 C25 0.2700 -24.5314 -2.2135 C.3 1 noname -0.0518 37 C26 0.1540 -23.1474 -0.1035 C.3 1 noname -0.0518 38 O5 1.3469 -17.2783 0.6635 O.3 1 noname -0.3930 39 C27 -0.6290 -24.0613 -1.0595 C.3 1 noname -0.0532 40 H1 15.2468 -22.0828 2.8070 H 1 noname 0.0469 41 H2 14.7368 -20.4508 2.3280 H 1 noname 0.0469 42 H3 14.1797 -18.8257 4.2440 H 1 noname 0.0469 43 H4 14.3517 -19.4588 5.8930 H 1 noname 0.0469 44 H5 12.8447 -24.4859 4.1790 H 1 noname 0.0639 45 H6 11.8617 -20.4209 4.5250 H 1 noname 0.0639 46 H7 17.1617 -20.5758 2.0970 H 1 noname 0.0580 47 H8 17.3307 -21.2158 3.7460 H 1 noname 0.0580 48 H9 16.7787 -19.6028 5.6471 H 1 noname 0.0580 49 H10 16.2667 -17.9687 5.1691 H 1 noname 0.0580 50 H11 10.7346 -24.9088 3.0991 H 1 noname 0.0639 51 H12 9.7636 -20.8228 3.4481 H 1 noname 0.0639 52 H13 8.8075 -24.2187 2.3441 H 1 noname 0.1374 53 H14 7.3903 -25.1086 1.6332 H 1 noname 0.0849 54 H15 6.2412 -20.5525 1.5503 H 1 noname 0.1299 55 H16 4.0291 -20.6054 -0.2286 H 1 noname 0.0468 56 H17 3.5191 -25.9475 -0.3935 H 1 noname 0.1315 57 H18 5.1611 -18.4214 1.5794 H 1 noname 0.0283 58 H19 5.6021 -18.7124 -0.1165 H 1 noname 0.0283 59 H20 3.5491 -20.0074 2.7404 H 1 noname 0.0283 60 H21 2.8921 -21.3954 1.8574 H 1 noname 0.0283 61 H22 2.6070 -23.4294 -1.3105 H 1 noname 0.0469 62 H23 3.9340 -16.8813 0.0954 H 1 noname 0.0293 63 H24 3.2900 -18.2523 -0.8315 H 1 noname 0.0293 64 H25 1.2210 -19.5763 2.0404 H 1 noname 0.0293 65 H26 1.6530 -19.8863 0.3464 H 1 noname 0.0293 66 H27 1.2130 -26.1394 -1.1235 H 1 noname 0.0282 67 H28 2.1510 -25.5394 -2.5075 H 1 noname 0.0282 68 H29 1.0860 -24.7544 0.9974 H 1 noname 0.0282 69 H30 1.9400 -23.2054 1.0924 H 1 noname 0.0282 70 H31 2.7520 -17.6453 2.1155 H 1 noname 0.0600 71 H32 0.5769 -23.6703 -2.8085 H 1 noname 0.0267 72 H33 -0.2900 -25.2183 -2.8485 H 1 noname 0.0267 73 H34 0.4629 -22.2443 -0.6324 H 1 noname 0.0267 74 H35 -0.4860 -22.8673 0.7335 H 1 noname 0.0267 75 H36 0.5609 -17.2872 1.2496 H 1 noname 0.2104 76 H37 -0.9960 -24.9283 -0.5104 H 1 noname 0.0266 77 H38 -1.4790 -23.5123 -1.4654 H 1 noname 0.0266 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 4 7 1 7 5 8 2 8 5 9 1 9 6 10 1 10 6 40 1 11 6 41 1 12 7 11 1 13 7 42 1 14 7 43 1 15 8 12 1 16 8 44 1 17 9 13 2 18 9 45 1 19 10 14 1 20 10 46 1 21 10 47 1 22 11 14 1 23 11 48 1 24 11 49 1 25 12 15 2 26 12 50 1 27 13 15 1 28 13 51 1 29 15 16 1 30 16 17 1 31 16 52 1 32 17 18 2 33 17 19 1 34 19 20 2 35 19 21 1 36 20 22 1 37 20 23 1 38 21 24 2 39 21 53 1 40 22 25 2 41 23 26 1 42 23 54 1 43 24 25 1 44 25 27 1 45 26 28 1 46 26 29 1 47 26 55 1 48 27 30 1 49 27 56 1 50 28 31 1 51 28 57 1 52 28 58 1 53 29 32 1 54 29 59 1 55 29 60 1 56 30 33 1 57 30 34 1 58 30 61 1 59 31 35 1 60 31 62 1 61 31 63 1 62 32 35 1 63 32 64 1 64 32 65 1 65 33 36 1 66 33 66 1 67 33 67 1 68 34 37 1 69 34 68 1 70 34 69 1 71 35 38 1 72 35 70 1 73 36 39 1 74 36 71 1 75 36 72 1 76 37 39 1 77 37 73 1 78 37 74 1 79 38 75 1 80 39 76 1 81 39 77 1 @SUBSTRUCTURE 1 noname 1