@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50443190 45 48 1 SMALL USER_CHARGES @ATOM 1 S1 14.0014 -7.5372 1.1006 S.3 1 noname -0.1632 2 C1 13.5443 -5.8791 1.3537 C.2 1 noname 0.1099 3 C2 15.5914 -6.9401 0.7846 C.2 1 noname 0.0493 4 N1 14.5252 -4.9730 1.2057 N.2 1 noname -0.1933 5 N2 12.3012 -5.4700 1.6827 N.3 1 noname -0.0923 6 C3 15.6863 -5.5531 0.8847 C.2 1 noname 0.0275 7 C4 16.7154 -7.7141 0.4557 C.2 1 noname 0.0215 8 C5 11.2352 -6.2790 1.8628 C.2 1 noname 0.1406 9 C6 16.9093 -4.9010 0.6588 C.2 1 noname 0.0022 10 C7 17.9534 -7.0800 0.2258 C.2 1 noname 0.0166 11 O1 11.2861 -7.5230 1.7358 O.2 1 noname -0.2729 12 C8 9.9571 -5.6709 2.2288 C.3 1 noname 0.0365 13 C9 18.0412 -5.6710 0.3288 C.2 1 noname -0.0081 14 O2 19.0113 -7.8850 -0.0881 O.3 1 noname -0.2758 15 C10 9.8630 -4.7498 3.4489 C.3 1 noname -0.0267 16 C11 9.1840 -6.1199 3.4749 C.3 1 noname -0.0380 17 C12 20.3153 -7.3689 -0.3631 C.3 1 noname 0.0423 18 C13 9.0400 -3.4567 3.3689 C.3 1 noname -0.0378 19 C14 8.6209 -3.0126 4.7810 C.3 1 noname -0.0501 20 C15 9.8689 -2.3556 2.6860 C.3 1 noname -0.0501 21 C16 7.8198 -1.7036 4.7141 C.3 1 noname -0.0530 22 C17 9.0668 -1.0466 2.6200 C.3 1 noname -0.0530 23 C18 8.6448 -0.6035 4.0301 C.3 1 noname -0.0533 24 H1 12.1642 -4.5180 1.8028 H 1 noname 0.1394 25 H2 16.6343 -8.7291 0.3858 H 1 noname 0.0665 26 H3 16.9772 -3.8860 0.7318 H 1 noname 0.0646 27 H4 9.4130 -5.4208 1.3178 H 1 noname 0.0400 28 H5 18.9312 -5.1999 0.1648 H 1 noname 0.0650 29 H6 10.7420 -4.5828 4.0750 H 1 noname 0.0313 30 H7 8.0970 -6.1918 3.4439 H 1 noname 0.0277 31 H8 9.5790 -6.9099 4.1140 H 1 noname 0.0277 32 H9 20.7003 -6.8289 0.5029 H 1 noname 0.0535 33 H10 20.2842 -6.7039 -1.2281 H 1 noname 0.0535 34 H11 20.9842 -8.2019 -0.5841 H 1 noname 0.0535 35 H12 8.1429 -3.6427 2.7760 H 1 noname 0.0306 36 H13 9.5089 -2.8606 5.3971 H 1 noname 0.0269 37 H14 8.0028 -3.7876 5.2361 H 1 noname 0.0269 38 H15 10.7889 -2.1866 3.2481 H 1 noname 0.0269 39 H16 10.1239 -2.6696 1.6730 H 1 noname 0.0269 40 H17 6.8997 -1.8695 4.1531 H 1 noname 0.0266 41 H18 7.5647 -1.3855 5.7261 H 1 noname 0.0266 42 H19 9.6838 -0.2695 2.1681 H 1 noname 0.0266 43 H20 8.1778 -1.1965 2.0061 H 1 noname 0.0266 44 H21 8.0447 0.3035 3.9571 H 1 noname 0.0266 45 H22 9.5347 -0.3934 4.6252 H 1 noname 0.0266 @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 24 1 10 6 9 1 11 7 10 2 12 7 25 1 13 8 11 2 14 8 12 1 15 9 13 2 16 9 26 1 17 10 14 1 18 10 13 1 19 12 15 1 20 12 16 1 21 12 27 1 22 13 28 1 23 14 17 1 24 15 18 1 25 15 16 1 26 15 29 1 27 16 30 1 28 16 31 1 29 17 32 1 30 17 33 1 31 17 34 1 32 18 19 1 33 18 20 1 34 18 35 1 35 19 21 1 36 19 36 1 37 19 37 1 38 20 22 1 39 20 38 1 40 20 39 1 41 21 23 1 42 21 40 1 43 21 41 1 44 22 23 1 45 22 42 1 46 22 43 1 47 23 44 1 48 23 45 1 @SUBSTRUCTURE 1 noname 1