@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50441156 49 52 1 SMALL USER_CHARGES @ATOM 1 S1 78.5477 -10.7504 0.5401 S.3 1 noname -0.2183 2 C1 78.1876 -12.4485 0.5772 C.2 1 noname 0.0930 3 C2 80.1817 -11.1894 0.8942 C.2 1 noname 0.0048 4 N1 79.2346 -13.2464 0.8372 N.2 1 noname -0.2209 5 N2 76.9685 -12.9885 0.3672 N.3 1 noname 0.0580 6 C3 80.3687 -12.5594 1.0192 C.2 1 noname 0.0292 7 C4 75.8314 -12.3064 0.0913 C.2 1 noname 0.0547 8 C5 81.6497 -13.2054 1.3163 C.3 1 noname 0.0385 9 N3 75.7873 -10.9512 -0.0026 N.2 1 noname -0.2393 10 C6 74.6463 -13.0394 -0.1126 C.2 1 noname 0.0385 11 C7 74.6542 -10.2591 -0.2825 C.2 1 noname 0.0028 12 O1 74.6492 -14.3954 -0.0255 O.3 1 noname -0.2594 13 C8 73.4552 -12.3493 -0.3986 C.2 1 noname 0.0080 14 C9 73.4471 -10.9461 -0.4885 C.2 1 noname -0.0097 15 C10 74.7462 -15.1444 -1.2405 C.3 1 noname 0.0786 16 S2 72.0149 -10.0300 -0.8414 S.3 1 noname -0.1082 17 C11 74.7622 -16.5824 -0.9275 C.2 1 noname -0.0434 18 C12 70.6218 -11.1660 -0.9914 C.3 1 noname 0.0406 19 C13 73.6450 -17.1784 -0.3084 C.2 1 noname -0.0497 20 C14 75.8822 -17.3804 -1.2394 C.2 1 noname -0.0497 21 C15 69.3957 -10.4129 -1.2734 C.2 1 noname 0.0080 22 C16 73.6460 -18.5514 -0.0053 C.2 1 noname -0.0585 23 C17 75.8851 -18.7524 -0.9364 C.2 1 noname -0.0585 24 N4 68.7066 -10.6449 -2.4214 N.2 1 noname -0.2468 25 C18 68.9176 -9.4488 -0.3673 C.2 1 noname -0.0192 26 C19 74.7670 -19.3384 -0.3193 C.2 1 noname -0.0611 27 C20 67.5665 -9.9848 -2.7453 C.2 1 noname -0.0011 28 C21 67.7405 -8.7478 -0.6763 C.2 1 noname -0.0395 29 C22 67.0544 -9.0127 -1.8722 C.2 1 noname -0.0264 30 H1 80.9327 -10.5073 0.9992 H 1 noname 0.0759 31 H2 76.9014 -13.9555 0.4153 H 1 noname 0.1382 32 H3 82.4407 -12.4633 1.4333 H 1 noname 0.0296 33 H4 81.5577 -13.7794 2.2384 H 1 noname 0.0296 34 H5 81.9107 -13.8794 0.4993 H 1 noname 0.0296 35 H6 74.6812 -9.2410 -0.3405 H 1 noname 0.0851 36 H7 72.5961 -12.8773 -0.5435 H 1 noname 0.0663 37 H8 73.8891 -14.9283 -1.8835 H 1 noname 0.0623 38 H9 75.6592 -14.8583 -1.7705 H 1 noname 0.0623 39 H10 70.5008 -11.7220 -0.0603 H 1 noname 0.0450 40 H11 70.8178 -11.8680 -1.8034 H 1 noname 0.0450 41 H12 72.8279 -16.6113 -0.0763 H 1 noname 0.0626 42 H13 76.6992 -16.9623 -1.6874 H 1 noname 0.0626 43 H14 72.8339 -18.9754 0.4426 H 1 noname 0.0622 44 H15 76.7001 -19.3234 -1.1634 H 1 noname 0.0622 45 H16 69.4186 -9.2578 0.5007 H 1 noname 0.0642 46 H17 74.7679 -20.3354 -0.1002 H 1 noname 0.0622 47 H18 67.0844 -10.1948 -3.6203 H 1 noname 0.0839 48 H19 67.3834 -8.0437 -0.0292 H 1 noname 0.0623 49 H20 66.1983 -8.5067 -2.1021 H 1 noname 0.0638 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 3 30 1 7 4 6 1 8 5 7 1 9 5 31 1 10 6 8 1 11 7 9 2 12 7 10 1 13 8 32 1 14 8 33 1 15 8 34 1 16 9 11 1 17 10 12 1 18 10 13 2 19 11 14 2 20 11 35 1 21 12 15 1 22 13 14 1 23 13 36 1 24 14 16 1 25 15 17 1 26 15 37 1 27 15 38 1 28 16 18 1 29 17 19 2 30 17 20 1 31 18 21 1 32 18 39 1 33 18 40 1 34 19 22 1 35 19 41 1 36 20 23 2 37 20 42 1 38 21 24 2 39 21 25 1 40 22 26 2 41 22 43 1 42 23 26 1 43 23 44 1 44 24 27 1 45 25 28 2 46 25 45 1 47 26 46 1 48 27 29 2 49 27 47 1 50 28 29 1 51 28 48 1 52 29 49 1 @SUBSTRUCTURE 1 noname 1