@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50447383 64 68 1 SMALL USER_CHARGES @ATOM 1 O1 13.6348 -23.1844 -1.1460 O.2 1 noname -0.2792 2 C1 14.6997 -23.8463 -1.1680 C.2 1 noname 0.0923 3 N1 14.8147 -24.9653 -0.3699 N.3 1 noname -0.1233 4 C2 15.7087 -23.4073 -2.0040 C.2 1 noname 0.0382 5 C3 15.9527 -25.7213 -0.3369 C.2 1 noname 0.0249 6 C4 13.7197 -25.3833 0.4581 C.3 1 noname 0.0135 7 C5 15.9127 -22.1172 -2.2929 C.2 1 noname -0.0288 8 C6 15.9427 -27.0573 -0.7959 C.2 1 noname 0.0521 9 C7 17.1588 -25.1583 0.1311 C.2 1 noname 0.0178 10 C8 12.8926 -26.4683 -0.2478 C.3 1 noname -0.0153 11 C9 17.0287 -21.6961 -3.1009 C.3 1 noname 0.0168 12 O2 14.8116 -27.6643 -1.2458 O.3 1 noname -0.2645 13 C10 17.1377 -27.7963 -0.8308 C.2 1 noname 0.0347 14 C11 18.3618 -25.8923 0.0911 C.2 1 noname -0.0129 15 C12 13.6706 -27.7853 -0.3907 C.3 1 noname 0.0547 16 N2 17.9097 -20.7740 -2.3508 N.3 1 noname -0.2996 17 C13 18.3437 -27.2223 -0.3957 C.2 1 noname 0.0543 18 C14 19.6108 -25.3662 0.4872 C.2 1 noname 0.0441 19 C15 18.5657 -21.4550 -1.2107 C.3 1 noname -0.0015 20 C16 18.9347 -20.2290 -3.2668 C.3 1 noname -0.0015 21 N3 19.4867 -27.9432 -0.4557 N.2 1 noname -0.2503 22 N4 20.7148 -26.1522 0.3952 N.2 1 noname -0.2407 23 N5 19.6997 -24.0911 0.9542 N.3 1 noname 0.0056 24 C17 19.4136 -20.4499 -0.4167 C.3 1 noname -0.0403 25 C18 19.8197 -19.1999 -2.5467 C.3 1 noname -0.0403 26 C19 20.6717 -27.4232 -0.0637 C.2 1 noname 0.0480 27 C20 20.8377 -23.4481 1.3163 C.2 1 noname -0.0259 28 C21 20.4896 -19.8429 -1.3256 C.3 1 noname -0.0509 29 C22 20.8487 -22.7480 2.5373 C.2 1 noname -0.0384 30 C23 21.9687 -23.3940 0.4763 C.2 1 noname -0.0631 31 C24 21.9877 -22.0159 2.9334 C.2 1 noname -0.0250 32 C25 23.1057 -22.6660 0.8643 C.2 1 noname -0.0573 33 C26 21.9936 -21.3749 4.0655 C.1 1 noname -0.0565 34 C27 23.1177 -21.9799 2.0904 C.2 1 noname -0.0628 35 C28 21.9976 -20.7858 5.1055 C.1 1 noname -0.0934 36 H1 16.3357 -24.0763 -2.3789 H 1 noname 0.0672 37 H2 14.0836 -25.7703 1.4132 H 1 noname 0.0440 38 H3 13.0556 -24.5463 0.6851 H 1 noname 0.0440 39 H4 15.3086 -21.4211 -1.9229 H 1 noname 0.0591 40 H5 17.1557 -24.1952 0.4711 H 1 noname 0.0648 41 H6 11.9945 -26.6593 0.3402 H 1 noname 0.0303 42 H7 12.5956 -26.1143 -1.2358 H 1 noname 0.0303 43 H8 16.6256 -21.1771 -3.9719 H 1 noname 0.0475 44 H9 17.6087 -22.5541 -3.4499 H 1 noname 0.0475 45 H10 17.1277 -28.7563 -1.1788 H 1 noname 0.0673 46 H11 13.9695 -28.1463 0.5953 H 1 noname 0.0572 47 H12 13.0005 -28.5223 -0.8337 H 1 noname 0.0572 48 H13 19.2006 -22.2690 -1.5667 H 1 noname 0.0430 49 H14 17.8136 -21.8650 -0.5357 H 1 noname 0.0430 50 H15 18.4456 -19.7309 -4.1058 H 1 noname 0.0430 51 H16 19.5617 -21.0350 -3.6528 H 1 noname 0.0430 52 H17 18.8707 -23.6021 1.0663 H 1 noname 0.1357 53 H18 18.7696 -19.6569 -0.0356 H 1 noname 0.0279 54 H19 19.8906 -20.9529 0.4223 H 1 noname 0.0279 55 H20 19.2036 -18.3598 -2.2217 H 1 noname 0.0279 56 H21 20.5857 -18.8358 -3.2317 H 1 noname 0.0279 57 H22 21.5237 -27.9812 -0.1166 H 1 noname 0.1062 58 H23 21.0496 -19.0868 -0.7736 H 1 noname 0.0267 59 H24 21.1746 -20.6269 -1.6536 H 1 noname 0.0267 60 H25 20.0196 -22.7750 3.1354 H 1 noname 0.0652 61 H26 21.9647 -23.8770 -0.4226 H 1 noname 0.0639 62 H27 23.9217 -22.6329 0.2533 H 1 noname 0.0623 63 H28 23.9527 -21.4538 2.3574 H 1 noname 0.0635 64 H29 22.0015 -20.3318 5.9076 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 36 1 8 5 8 1 9 5 9 2 10 6 10 1 11 6 37 1 12 6 38 1 13 7 11 1 14 7 39 1 15 8 12 1 16 8 13 2 17 9 14 1 18 9 40 1 19 10 15 1 20 10 41 1 21 10 42 1 22 11 16 1 23 11 43 1 24 11 44 1 25 12 15 1 26 13 17 1 27 13 45 1 28 14 18 2 29 14 17 1 30 15 46 1 31 15 47 1 32 16 19 1 33 16 20 1 34 17 21 2 35 18 22 1 36 18 23 1 37 19 24 1 38 19 48 1 39 19 49 1 40 20 25 1 41 20 50 1 42 20 51 1 43 21 26 1 44 22 26 2 45 23 27 1 46 23 52 1 47 24 28 1 48 24 53 1 49 24 54 1 50 25 28 1 51 25 55 1 52 25 56 1 53 26 57 1 54 27 29 2 55 27 30 1 56 28 58 1 57 28 59 1 58 29 31 1 59 29 60 1 60 30 32 2 61 30 61 1 62 31 33 1 63 31 34 2 64 32 34 1 65 32 62 1 66 33 35 3 67 34 63 1 68 35 64 1 @SUBSTRUCTURE 1 noname 1