@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50442334 46 49 1 SMALL USER_CHARGES @ATOM 1 O1 13.2329 -9.6922 -0.5269 O.2 1 noname -0.2572 2 C1 14.4008 -9.8721 -0.1149 C.2 1 noname 0.0938 3 O2 14.9947 -11.0611 -0.4349 O.3 1 noname -0.2070 4 C2 15.1098 -8.9011 0.6570 C.2 1 noname 0.0253 5 C3 14.2987 -12.0290 -1.2238 C.3 1 noname 0.0539 6 C4 14.6017 -7.6231 1.0461 C.2 1 noname 0.0455 7 C5 16.4227 -9.2541 1.0551 C.2 1 noname 0.0369 8 C6 15.2047 -13.2450 -1.4328 C.3 1 noname -0.0409 9 C7 15.4557 -6.7791 1.8151 C.2 1 noname 0.0322 10 C8 13.3077 -7.1231 0.7211 C.2 1 noname -0.0136 11 C9 17.2316 -8.3871 1.8201 C.2 1 noname 0.0315 12 N1 16.6987 -7.1881 2.1561 N.2 1 noname -0.2082 13 C10 15.0087 -5.5111 2.2211 C.2 1 noname 0.0006 14 C11 12.8737 -5.8481 1.1331 C.2 1 noname -0.0341 15 C12 18.5596 -8.6970 2.2471 C.2 1 noname -0.0301 16 C13 13.7387 -5.0480 1.8922 C.2 1 noname -0.0747 17 C14 15.6286 -4.5090 2.9522 C.2 1 noname -0.0252 18 C15 19.0955 -10.0080 2.1902 C.2 1 noname -0.0343 19 C16 19.3925 -7.6730 2.7622 C.2 1 noname -0.0343 20 N2 13.5746 -3.8080 2.4012 N.3 1 noname -0.0676 21 C17 14.7126 -3.4660 3.0412 C.2 1 noname -0.1045 22 C18 20.4045 -10.2810 2.6212 C.2 1 noname -0.0533 23 C19 20.7025 -7.9420 3.1932 C.2 1 noname -0.0533 24 C20 12.4186 -2.9800 2.2832 C.3 1 noname -0.0635 25 C21 21.2094 -9.2479 3.1223 C.2 1 noname -0.0520 26 C22 11.2596 -3.5119 3.1392 C.3 1 noname -0.0490 27 H1 13.3877 -12.3450 -0.7128 H 1 noname 0.0570 28 H2 14.0407 -11.6050 -2.1958 H 1 noname 0.0570 29 H3 16.8026 -10.1580 0.7731 H 1 noname 0.0654 30 H4 14.6836 -13.9889 -2.0357 H 1 noname 0.0254 31 H5 16.1166 -12.9379 -1.9457 H 1 noname 0.0254 32 H6 15.4626 -13.6789 -0.4657 H 1 noname 0.0254 33 H7 12.6507 -7.6701 0.1732 H 1 noname 0.0630 34 H8 11.9437 -5.5130 0.8812 H 1 noname 0.0642 35 H9 16.5706 -4.5290 3.3442 H 1 noname 0.0643 36 H10 18.5365 -10.7869 1.8432 H 1 noname 0.0629 37 H11 19.0515 -6.7120 2.8242 H 1 noname 0.0629 38 H12 14.8766 -2.5800 3.5202 H 1 noname 0.0791 39 H13 20.7694 -11.2329 2.5733 H 1 noname 0.0622 40 H14 21.2854 -7.1879 3.5582 H 1 noname 0.0622 41 H15 12.6465 -1.9659 2.6192 H 1 noname 0.0469 42 H16 12.1066 -2.9299 1.2393 H 1 noname 0.0469 43 H17 22.1604 -9.4449 3.4363 H 1 noname 0.0622 44 H18 10.4105 -2.8319 3.0583 H 1 noname 0.0246 45 H19 10.9565 -4.4999 2.7953 H 1 noname 0.0246 46 H20 11.5715 -3.5729 4.1823 H 1 noname 0.0246 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 4 7 2 7 5 8 1 8 5 27 1 9 5 28 1 10 6 9 1 11 6 10 2 12 7 11 1 13 7 29 1 14 8 30 1 15 8 31 1 16 8 32 1 17 9 12 1 18 9 13 2 19 10 14 1 20 10 33 1 21 11 15 1 22 11 12 2 23 13 16 1 24 13 17 1 25 14 16 2 26 14 34 1 27 15 18 2 28 15 19 1 29 16 20 1 30 17 21 2 31 17 35 1 32 18 22 1 33 18 36 1 34 19 23 2 35 19 37 1 36 20 24 1 37 20 21 1 38 21 38 1 39 22 25 2 40 22 39 1 41 23 25 1 42 23 40 1 43 24 26 1 44 24 41 1 45 24 42 1 46 25 43 1 47 26 44 1 48 26 45 1 49 26 46 1 @SUBSTRUCTURE 1 noname 1