@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50440157 47 49 1 SMALL USER_CHARGES @ATOM 1 S1 12.1069 -3.5134 0.5399 S.3 1 noname -0.1823 2 C1 12.7188 -5.0353 -0.0269 C.2 1 noname 0.0856 3 C2 13.5828 -2.8063 -0.0149 C.2 1 noname 0.0462 4 N1 13.9427 -4.9682 -0.5848 N.2 1 noname -0.2141 5 C3 11.9878 -6.2353 0.0921 C.2 1 noname -0.0265 6 C4 14.4458 -3.7283 -0.5899 C.2 1 noname 0.0423 7 C5 12.5147 -7.4632 -0.3648 C.2 1 noname 0.0146 8 C6 10.7018 -6.2272 0.6721 C.2 1 noname -0.0253 9 C7 15.7597 -3.3922 -1.1408 C.3 1 noname 0.0444 10 C8 11.7787 -8.6562 -0.2497 C.2 1 noname 0.0363 11 C9 9.9667 -7.4171 0.8011 C.2 1 noname -0.0112 12 S2 15.5747 -2.2032 -2.4837 S.3 1 noname -0.0289 13 O1 12.3426 -9.8011 -0.7237 O.3 1 noname -0.2640 14 C10 10.5037 -8.6361 0.3562 C.2 1 noname 0.0409 15 C11 17.1966 -1.9041 -3.0157 C.2 1 noname 0.0926 16 C12 11.6936 -10.5191 -1.7776 C.3 1 noname 0.0560 17 O2 9.7586 -9.7621 0.5222 O.3 1 noname -0.2657 18 N2 17.4105 -1.0251 -4.0186 N.2 1 noname -0.2335 19 N3 18.2435 -2.5371 -2.4416 N.2 1 noname -0.2335 20 C13 12.5415 -11.7400 -2.1556 C.3 1 noname -0.0004 21 C14 10.2386 -10.7870 1.3952 C.3 1 noname 0.0424 22 C15 18.6675 -0.7820 -4.4446 C.2 1 noname 0.0966 23 C16 19.4985 -2.2900 -2.8716 C.2 1 noname 0.0966 24 C17 12.6725 -12.7029 -0.9665 C.3 1 noname 0.0917 25 N4 19.7154 -1.4130 -3.8735 N.2 1 noname -0.2300 26 N5 18.8754 0.0879 -5.4365 N.3 1 noname -0.0762 27 N6 20.5324 -2.9180 -2.3046 N.3 1 noname -0.0762 28 F1 13.4034 -13.8039 -1.3335 F 1 noname -0.2508 29 H1 13.7958 -1.8123 0.0700 H 1 noname 0.0759 30 H2 13.4407 -7.4972 -0.7937 H 1 noname 0.0658 31 H3 10.2877 -5.3572 1.0101 H 1 noname 0.0630 32 H4 16.2387 -4.2941 -1.5227 H 1 noname 0.0451 33 H5 16.3846 -2.9612 -0.3568 H 1 noname 0.0451 34 H6 9.0407 -7.3961 1.2292 H 1 noname 0.0651 35 H7 10.7035 -10.8570 -1.4696 H 1 noname 0.0572 36 H8 11.5945 -9.8760 -2.6546 H 1 noname 0.0572 37 H9 12.0645 -12.2589 -2.9885 H 1 noname 0.0317 38 H10 13.5325 -11.4069 -2.4635 H 1 noname 0.0317 39 H11 9.5136 -11.5990 1.4143 H 1 noname 0.0535 40 H12 11.1945 -11.1790 1.0473 H 1 noname 0.0535 41 H13 10.3556 -10.3940 2.4063 H 1 noname 0.0535 42 H14 13.1754 -12.1999 -0.1404 H 1 noname 0.0624 43 H15 11.6814 -13.0239 -0.6435 H 1 noname 0.0624 44 H16 19.7783 0.2639 -5.7434 H 1 noname 0.1273 45 H17 18.1233 0.5419 -5.8454 H 1 noname 0.1273 46 H18 20.3793 -3.5489 -1.5855 H 1 noname 0.1273 47 H19 21.4333 -2.7409 -2.6155 H 1 noname 0.1273 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 3 29 1 7 4 6 1 8 5 7 2 9 5 8 1 10 6 9 1 11 7 10 1 12 7 30 1 13 8 11 2 14 8 31 1 15 9 12 1 16 9 32 1 17 9 33 1 18 10 13 1 19 10 14 2 20 11 14 1 21 11 34 1 22 12 15 1 23 13 16 1 24 14 17 1 25 15 18 2 26 15 19 1 27 16 20 1 28 16 35 1 29 16 36 1 30 17 21 1 31 18 22 1 32 19 23 2 33 20 24 1 34 20 37 1 35 20 38 1 36 21 39 1 37 21 40 1 38 21 41 1 39 22 25 2 40 22 26 1 41 23 27 1 42 23 25 1 43 24 28 1 44 24 42 1 45 24 43 1 46 26 44 1 47 26 45 1 48 27 46 1 49 27 47 1 @SUBSTRUCTURE 1 noname 1