@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50443183 44 48 1 SMALL USER_CHARGES @ATOM 1 S1 18.3259 -13.4526 -0.2678 S.3 1 noname -0.1496 2 C1 17.4409 -12.8256 1.0901 C.2 1 noname 0.1124 3 C2 19.2308 -14.3716 0.8821 C.2 1 noname 0.0470 4 N1 17.8158 -13.2855 2.2962 N.2 1 noname -0.1907 5 N2 16.4328 -11.9335 1.0002 N.3 1 noname -0.0921 6 C3 18.8248 -14.1575 2.1962 C.2 1 noname 0.0369 7 C4 20.2788 -15.2565 0.5892 C.2 1 noname 0.0037 8 C5 15.9668 -11.3955 -0.1467 C.2 1 noname 0.1408 9 C6 19.4577 -14.8235 3.2552 C.2 1 noname -0.0039 10 C7 20.9437 -15.9465 1.6362 C.2 1 noname -0.0242 11 O1 16.4317 -11.6755 -1.2746 O.2 1 noname -0.2727 12 C8 14.8637 -10.4385 -0.0707 C.3 1 noname 0.0406 13 C9 20.5117 -15.7115 2.9692 C.2 1 noname -0.0269 14 C10 22.0137 -16.8484 1.3572 C.2 1 noname -0.0067 15 C11 15.0747 -9.0124 -0.6006 C.3 1 noname -0.0043 16 C12 14.8637 -9.2545 0.8973 C.3 1 noname -0.0339 17 C13 22.0347 -17.6344 0.1813 C.2 1 noname 0.0086 18 C14 23.1076 -17.0014 2.2413 C.2 1 noname -0.0297 19 C15 14.0606 -8.3924 -1.4615 C.2 1 noname -0.0532 20 N3 23.0606 -18.4863 -0.0676 N.2 1 noname -0.2509 21 C16 24.1576 -17.8893 1.9583 C.2 1 noname -0.0233 22 C17 13.7046 -9.0003 -2.6805 C.2 1 noname -0.0561 23 C18 13.4476 -7.1833 -1.0805 C.2 1 noname -0.0561 24 C19 24.1106 -18.6352 0.7734 C.2 1 noname -0.0044 25 C20 12.7366 -8.4073 -3.5104 C.2 1 noname -0.0603 26 C21 12.4786 -6.5913 -1.9104 C.2 1 noname -0.0603 27 C22 12.1235 -7.2033 -3.1244 C.2 1 noname -0.0615 28 H1 16.0118 -11.6545 1.8272 H 1 noname 0.1394 29 H2 20.5587 -15.3825 -0.3837 H 1 noname 0.0644 30 H3 19.1577 -14.6684 4.2172 H 1 noname 0.0646 31 H4 13.9357 -10.9644 -0.2956 H 1 noname 0.0404 32 H5 20.9566 -16.1974 3.7493 H 1 noname 0.0629 33 H6 16.0606 -8.7204 -0.9655 H 1 noname 0.0360 34 H7 15.6927 -9.1034 1.5903 H 1 noname 0.0281 35 H8 13.9347 -8.9554 1.3833 H 1 noname 0.0281 36 H9 21.2707 -17.5823 -0.4945 H 1 noname 0.0845 37 H10 23.1576 -16.4523 3.1003 H 1 noname 0.0630 38 H11 24.9435 -17.9863 2.6014 H 1 noname 0.0638 39 H12 14.1496 -9.8743 -2.9655 H 1 noname 0.0625 40 H13 13.7025 -6.7343 -0.2004 H 1 noname 0.0625 41 H14 24.8626 -19.2872 0.5454 H 1 noname 0.0839 42 H15 12.4806 -8.8512 -4.3924 H 1 noname 0.0622 43 H16 12.0345 -5.7163 -1.6304 H 1 noname 0.0622 44 H17 11.4205 -6.7732 -3.7253 H 1 noname 0.0622 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 3 7 1 7 4 6 1 8 5 8 1 9 5 28 1 10 6 9 1 11 7 10 2 12 7 29 1 13 8 11 2 14 8 12 1 15 9 13 2 16 9 30 1 17 10 14 1 18 10 13 1 19 12 15 1 20 12 16 1 21 12 31 1 22 13 32 1 23 14 17 2 24 14 18 1 25 15 19 1 26 15 16 1 27 15 33 1 28 16 34 1 29 16 35 1 30 17 20 1 31 17 36 1 32 18 21 2 33 18 37 1 34 19 22 2 35 19 23 1 36 20 24 2 37 21 24 1 38 21 38 1 39 22 25 1 40 22 39 1 41 23 26 2 42 23 40 1 43 24 41 1 44 25 27 2 45 25 42 1 46 26 27 1 47 26 43 1 48 27 44 1 @SUBSTRUCTURE 1 noname 1