@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50444055 43 45 1 SMALL USER_CHARGES @ATOM 1 O1 14.5022 -9.8315 -1.1584 O.3 1 noname -0.3930 2 C1 15.5251 -10.6644 -0.6314 C.3 1 noname 0.0542 3 C2 15.4111 -12.0644 -1.2533 C.3 1 noname -0.0255 4 C3 15.3811 -10.7454 0.8956 C.3 1 noname -0.0255 5 C4 16.4680 -13.0073 -0.6573 C.3 1 noname -0.0349 6 C5 16.4400 -11.6893 1.4846 C.3 1 noname -0.0349 7 C6 16.3120 -13.0952 0.8746 C.3 1 noname 0.0129 8 N1 17.3159 -13.9212 1.4517 N.3 1 noname -0.0977 9 C7 17.3658 -15.2721 1.3297 C.2 1 noname 0.0571 10 N2 16.3668 -15.8501 0.6198 N.2 1 noname -0.2440 11 C8 18.3868 -16.0701 1.9138 C.2 1 noname -0.0154 12 C9 16.2808 -17.1810 0.4228 C.2 1 noname 0.0847 13 C10 19.4778 -15.5341 2.6768 C.2 1 noname 0.0186 14 C11 18.2518 -17.4600 1.6828 C.2 1 noname 0.0279 15 N3 17.2287 -17.9730 0.9608 N.2 1 noname -0.2674 16 N4 15.2808 -17.7299 -0.2910 N.3 1 noname -0.0714 17 N5 19.5857 -14.1880 2.8538 N.2 1 noname -0.2427 18 C12 20.4867 -16.3270 3.2778 C.2 1 noname -0.0146 19 C13 14.2507 -16.9569 -0.8870 C.3 1 noname -0.0086 20 C14 20.5666 -13.5630 3.5489 C.2 1 noname 0.0003 21 C15 21.5226 -15.7240 4.0088 C.2 1 noname -0.0379 22 C16 21.5716 -14.3309 4.1509 C.2 1 noname -0.0291 23 H1 14.5151 -8.9124 -0.8194 H 1 noname 0.2104 24 H2 16.4971 -10.2354 -0.8823 H 1 noname 0.0600 25 H3 15.5600 -11.9923 -2.3313 H 1 noname 0.0293 26 H4 14.4170 -12.4683 -1.0593 H 1 noname 0.0293 27 H5 15.5090 -9.7513 1.3236 H 1 noname 0.0293 28 H6 14.3860 -11.1153 1.1486 H 1 noname 0.0293 29 H7 17.4629 -12.6343 -0.9013 H 1 noname 0.0283 30 H8 16.3430 -13.9942 -1.1023 H 1 noname 0.0283 31 H9 17.4349 -11.2893 1.2787 H 1 noname 0.0283 32 H10 16.2999 -11.7503 2.5646 H 1 noname 0.0283 33 H11 15.3229 -13.4902 1.1207 H 1 noname 0.0468 34 H12 17.9919 -13.4852 1.9877 H 1 noname 0.1299 35 H13 18.9287 -18.1230 2.0559 H 1 noname 0.0848 36 H14 15.2667 -18.6929 -0.4010 H 1 noname 0.1308 37 H15 20.4857 -17.3430 3.1988 H 1 noname 0.0645 38 H16 13.5627 -17.6209 -1.4099 H 1 noname 0.0396 39 H17 13.7027 -16.4079 -0.1199 H 1 noname 0.0396 40 H18 14.6777 -16.2519 -1.6019 H 1 noname 0.0396 41 H19 20.5726 -12.5469 3.6329 H 1 noname 0.0839 42 H20 22.2445 -16.3029 4.4399 H 1 noname 0.0623 43 H21 22.3215 -13.8859 4.6800 H 1 noname 0.0638 @BOND 1 1 2 1 2 1 23 1 3 2 3 1 4 2 4 1 5 2 24 1 6 3 5 1 7 3 25 1 8 3 26 1 9 4 6 1 10 4 27 1 11 4 28 1 12 5 7 1 13 5 29 1 14 5 30 1 15 6 7 1 16 6 31 1 17 6 32 1 18 7 8 1 19 7 33 1 20 8 9 1 21 8 34 1 22 9 10 2 23 9 11 1 24 10 12 1 25 11 13 1 26 11 14 2 27 12 15 2 28 12 16 1 29 13 17 2 30 13 18 1 31 14 15 1 32 14 35 1 33 16 19 1 34 16 36 1 35 17 20 1 36 18 21 2 37 18 37 1 38 19 38 1 39 19 39 1 40 19 40 1 41 20 22 2 42 20 41 1 43 21 22 1 44 21 42 1 45 22 43 1 @SUBSTRUCTURE 1 noname 1