@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50440178 48 50 1 SMALL USER_CHARGES @ATOM 1 S1 15.1001 -25.4674 0.0905 S.3 1 noname -0.1937 2 C1 13.4141 -25.4514 0.4985 C.2 1 noname 0.0708 3 C2 15.0941 -23.7484 0.2895 C.2 1 noname 0.0488 4 N1 12.9211 -24.2253 0.7506 N.2 1 noname -0.2164 5 C3 12.6391 -26.6273 0.5635 C.2 1 noname -0.0271 6 C4 13.8381 -23.2564 0.6365 C.2 1 noname 0.0340 7 C5 16.3150 -22.9474 0.1165 C.3 1 noname 0.0416 8 C6 13.2270 -27.8812 0.2966 C.2 1 noname 0.0117 9 C7 11.2691 -26.5832 0.8986 C.2 1 noname -0.0272 10 C8 13.5231 -21.8454 0.8746 C.3 1 noname 0.0447 11 C9 17.3949 -23.3713 1.1265 C.3 1 noname -0.0512 12 C10 12.4700 -29.0651 0.3627 C.2 1 noname 0.0345 13 C11 10.5111 -27.7641 0.9656 C.2 1 noname -0.0119 14 S2 13.7250 -20.9014 -0.6492 S.3 1 noname -0.0320 15 C12 18.6588 -22.5214 0.9446 C.3 1 noname -0.0650 16 O1 13.0949 -30.2340 0.0947 O.3 1 noname -0.2750 17 C13 11.0969 -29.0140 0.7007 C.2 1 noname 0.0380 18 C14 13.3980 -19.2684 -0.1702 C.2 1 noname 0.0777 19 O2 10.2619 -30.0919 0.7998 O.3 1 noname -0.2660 20 N2 13.1269 -18.9594 1.1208 N.2 1 noname -0.2615 21 N3 13.4169 -18.2814 -1.0961 N.2 1 noname -0.2615 22 C15 10.6749 -31.4408 0.5738 C.3 1 noname 0.0424 23 C16 12.8728 -17.6884 1.5068 C.2 1 noname 0.0379 24 C17 13.1699 -16.9934 -0.7641 C.2 1 noname 0.0379 25 N4 12.6128 -17.4394 2.7968 N.3 1 noname -0.1151 26 C18 12.8858 -16.6504 0.5659 C.2 1 noname -0.0235 27 N5 13.1988 -16.0554 -1.7190 N.3 1 noname -0.1151 28 H1 16.6899 -23.0984 -0.8953 H 1 noname 0.0325 29 H2 16.1039 -21.8864 0.2556 H 1 noname 0.0325 30 H3 14.2159 -27.9441 0.0507 H 1 noname 0.0658 31 H4 10.8121 -25.6912 1.0976 H 1 noname 0.0630 32 H5 14.1840 -21.4483 1.6466 H 1 noname 0.0451 33 H6 12.4891 -21.7523 1.2116 H 1 noname 0.0451 34 H7 17.0239 -23.2363 2.1436 H 1 noname 0.0267 35 H8 17.6518 -24.4213 0.9756 H 1 noname 0.0267 36 H9 9.5211 -27.7111 1.2107 H 1 noname 0.0651 37 H10 19.4137 -22.8363 1.6656 H 1 noname 0.0230 38 H11 19.0507 -22.6533 -0.0642 H 1 noname 0.0230 39 H12 18.4227 -21.4693 1.1076 H 1 noname 0.0230 40 H13 14.0458 -30.1499 -0.1231 H 1 noname 0.2183 41 H14 9.8188 -32.0997 0.7219 H 1 noname 0.0535 42 H15 11.0358 -31.5597 -0.4480 H 1 noname 0.0535 43 H16 11.4588 -31.7207 1.2788 H 1 noname 0.0535 44 H17 12.4298 -16.5343 3.0929 H 1 noname 0.1257 45 H18 12.6078 -18.1693 3.4348 H 1 noname 0.1257 46 H19 12.6977 -15.6843 0.8370 H 1 noname 0.0689 47 H20 13.3958 -16.3083 -2.6339 H 1 noname 0.1257 48 H21 13.0218 -15.1284 -1.4989 H 1 noname 0.1257 @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 2 9 5 9 1 10 6 10 1 11 7 11 1 12 7 28 1 13 7 29 1 14 8 12 1 15 8 30 1 16 9 13 2 17 9 31 1 18 10 14 1 19 10 32 1 20 10 33 1 21 11 15 1 22 11 34 1 23 11 35 1 24 12 16 1 25 12 17 2 26 13 17 1 27 13 36 1 28 14 18 1 29 15 37 1 30 15 38 1 31 15 39 1 32 16 40 1 33 17 19 1 34 18 20 2 35 18 21 1 36 19 22 1 37 20 23 1 38 21 24 2 39 22 41 1 40 22 42 1 41 22 43 1 42 23 25 1 43 23 26 2 44 24 27 1 45 24 26 1 46 25 44 1 47 25 45 1 48 26 46 1 49 27 47 1 50 27 48 1 @SUBSTRUCTURE 1 noname 1