@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50447375 60 63 1 SMALL USER_CHARGES @ATOM 1 O1 20.9823 -7.7225 5.3487 O.2 1 noname -0.2791 2 C1 21.6632 -8.4495 4.5887 C.2 1 noname 0.0927 3 N1 21.0212 -9.2375 3.6527 N.3 1 noname -0.1222 4 C2 23.0302 -8.4494 4.7817 C.2 1 noname 0.0383 5 C3 21.6611 -10.0374 2.7287 C.2 1 noname 0.0250 6 C4 19.5881 -9.3564 3.6817 C.3 1 noname 0.0353 7 C5 23.7102 -7.4004 5.2568 C.2 1 noname -0.0288 8 C6 21.1041 -11.3094 2.4548 C.2 1 noname 0.0523 9 C7 22.8101 -9.6304 2.0137 C.2 1 noname 0.0179 10 C8 19.2601 -10.8354 3.9568 C.3 1 noname 0.0671 11 C9 25.1462 -7.4414 5.3288 C.3 1 noname 0.0168 12 O2 19.9110 -11.6843 3.0028 O.3 1 noname -0.2636 13 C10 21.7310 -12.1844 1.5528 C.2 1 noname 0.0348 14 C11 23.4521 -10.5054 1.1107 C.2 1 noname -0.0129 15 N2 25.7032 -7.2863 3.9639 N.3 1 noname -0.3001 16 C12 22.9081 -11.7953 0.8938 C.2 1 noname 0.0544 17 C13 24.6280 -10.1743 0.4038 C.2 1 noname 0.0442 18 C14 25.7351 -5.8512 3.5939 C.3 1 noname -0.0043 19 C15 27.0492 -7.8943 3.8619 C.3 1 noname -0.0043 20 N3 23.5110 -12.6563 0.0398 N.2 1 noname -0.2502 21 N4 25.1770 -11.0943 -0.4321 N.2 1 noname -0.2406 22 N5 25.1990 -8.9473 0.5498 N.3 1 noname 0.0056 23 C16 25.7921 -5.6651 2.0729 C.3 1 noname -0.0524 24 C17 26.9531 -9.4233 3.7620 C.3 1 noname -0.0524 25 C18 24.6400 -12.3203 -0.6221 C.2 1 noname 0.0481 26 C19 26.3280 -8.5272 -0.0700 C.2 1 noname -0.0259 27 C20 26.2770 -7.3561 -0.8490 C.2 1 noname -0.0384 28 C21 27.5550 -9.2012 0.0909 C.2 1 noname -0.0631 29 C22 27.4389 -6.8620 -1.4750 C.2 1 noname -0.0250 30 C23 28.7160 -8.7141 -0.5310 C.2 1 noname -0.0573 31 C24 27.3859 -5.7770 -2.1909 C.1 1 noname -0.0565 32 C25 28.6599 -7.5480 -1.3139 C.2 1 noname -0.0628 33 C26 27.3348 -4.7799 -2.8479 C.1 1 noname -0.0934 34 H1 23.5432 -9.2614 4.5398 H 1 noname 0.0672 35 H2 19.1720 -9.0643 2.7157 H 1 noname 0.0464 36 H3 19.1170 -8.7463 4.4548 H 1 noname 0.0464 37 H4 23.2402 -6.5593 5.4938 H 1 noname 0.0591 38 H5 23.1871 -8.6943 2.1638 H 1 noname 0.0648 39 H6 19.6090 -11.0933 4.9579 H 1 noname 0.0585 40 H7 18.1830 -10.9913 3.9058 H 1 noname 0.0585 41 H8 25.5051 -6.6413 5.9789 H 1 noname 0.0475 42 H9 25.4442 -8.3923 5.7699 H 1 noname 0.0475 43 H10 21.3230 -13.1014 1.3698 H 1 noname 0.0673 44 H11 24.8261 -5.3581 3.9420 H 1 noname 0.0427 45 H12 26.5931 -5.3591 4.0550 H 1 noname 0.0427 46 H13 27.5511 -7.5452 2.9599 H 1 noname 0.0427 47 H14 27.6571 -7.6192 4.7250 H 1 noname 0.0427 48 H15 24.7430 -8.3052 1.1149 H 1 noname 0.1357 49 H16 25.6901 -4.6061 1.8359 H 1 noname 0.0243 50 H17 26.7421 -6.0231 1.6799 H 1 noname 0.0243 51 H18 24.9731 -6.2151 1.6089 H 1 noname 0.0243 52 H19 27.9391 -9.8322 3.5410 H 1 noname 0.0243 53 H20 26.5981 -9.8472 4.7000 H 1 noname 0.0243 54 H21 26.2651 -9.6952 2.9620 H 1 noname 0.0243 55 H22 25.0810 -12.9832 -1.2601 H 1 noname 0.1062 56 H23 25.3849 -6.8640 -0.9510 H 1 noname 0.0652 57 H24 27.6060 -10.0431 0.6659 H 1 noname 0.0639 58 H25 29.6020 -9.2061 -0.4119 H 1 noname 0.0623 59 H26 29.5149 -7.2069 -1.7599 H 1 noname 0.0635 60 H27 27.2958 -4.0108 -3.3549 H 1 noname 0.1241 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 4 34 1 8 5 8 1 9 5 9 2 10 6 10 1 11 6 35 1 12 6 36 1 13 7 11 1 14 7 37 1 15 8 12 1 16 8 13 2 17 9 14 1 18 9 38 1 19 10 12 1 20 10 39 1 21 10 40 1 22 11 15 1 23 11 41 1 24 11 42 1 25 13 16 1 26 13 43 1 27 14 17 2 28 14 16 1 29 15 18 1 30 15 19 1 31 16 20 2 32 17 21 1 33 17 22 1 34 18 23 1 35 18 44 1 36 18 45 1 37 19 24 1 38 19 46 1 39 19 47 1 40 20 25 1 41 21 25 2 42 22 26 1 43 22 48 1 44 23 49 1 45 23 50 1 46 23 51 1 47 24 52 1 48 24 53 1 49 24 54 1 50 25 55 1 51 26 27 2 52 26 28 1 53 27 29 1 54 27 56 1 55 28 30 2 56 28 57 1 57 29 31 1 58 29 32 2 59 30 32 1 60 30 58 1 61 31 33 3 62 32 59 1 63 33 60 1 @SUBSTRUCTURE 1 noname 1