@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50441917 41 43 1 SMALL USER_CHARGES @ATOM 1 S1 21.0965 -12.4952 -0.9849 S.3 1 noname -0.0740 2 C1 21.0634 -11.4511 0.3931 C.2 1 noname -0.0176 3 C2 19.8384 -11.5281 -1.5929 C.2 1 noname 0.0079 4 N1 21.8824 -11.6311 1.3941 N.2 1 noname -0.2521 5 N2 20.1474 -10.4590 0.3271 N.3 1 noname 0.0023 6 C3 19.4543 -10.5220 -0.8048 C.2 1 noname -0.0545 7 C4 19.9663 -9.4750 1.3602 C.3 1 noname 0.0841 8 C5 18.4293 -9.6710 -1.1618 C.2 1 noname -0.0437 9 C6 20.4443 -8.1269 0.9912 C.2 1 noname 0.0507 10 C7 18.6322 -8.6879 -2.1517 C.2 1 noname -0.0452 11 C8 17.1672 -9.7779 -0.5437 C.2 1 noname -0.0452 12 O1 21.0112 -7.9749 -0.1157 O.2 1 noname -0.2898 13 N3 20.2982 -7.0518 1.8233 N.3 1 noname -0.0621 14 C9 17.5872 -7.8199 -2.5127 C.2 1 noname -0.0606 15 C10 16.1241 -8.9099 -0.9067 C.2 1 noname -0.0606 16 C11 20.7682 -5.7488 1.4573 C.3 1 noname 0.0294 17 C12 19.6902 -7.1348 3.1164 C.3 1 noname 0.0294 18 C13 16.3271 -7.9248 -1.8937 C.2 1 noname -0.0567 19 C14 21.7682 -5.2607 2.5164 C.3 1 noname 0.0600 20 C15 20.6922 -6.6458 4.1734 C.3 1 noname 0.0600 21 C16 15.2440 -7.0088 -2.2846 C.3 1 noname -0.0018 22 O2 21.1751 -5.3527 3.8105 O.3 1 noname -0.3786 23 H1 19.4194 -11.7171 -2.4718 H 1 noname 0.0718 24 H2 22.4964 -12.3350 1.3732 H 1 noname 0.1893 25 H3 20.5013 -9.7709 2.2642 H 1 noname 0.0536 26 H4 18.9063 -9.4199 1.6082 H 1 noname 0.0536 27 H5 19.5422 -8.5959 -2.6057 H 1 noname 0.0629 28 H6 17.0052 -10.4869 0.1732 H 1 noname 0.0629 29 H7 17.7471 -7.1098 -3.2287 H 1 noname 0.0625 30 H8 15.2151 -8.9978 -0.4506 H 1 noname 0.0625 31 H9 21.2552 -5.7317 0.4813 H 1 noname 0.0459 32 H10 19.9201 -5.0627 1.4304 H 1 noname 0.0459 33 H11 18.8131 -6.4858 3.1374 H 1 noname 0.0459 34 H12 19.3752 -8.1438 3.3824 H 1 noname 0.0459 35 H13 22.0381 -4.2237 2.3134 H 1 noname 0.0580 36 H14 22.6672 -5.8777 2.4804 H 1 noname 0.0580 37 H15 20.2011 -6.5897 5.1455 H 1 noname 0.0580 38 H16 21.5281 -7.3437 4.2344 H 1 noname 0.0580 39 H17 14.3320 -7.2127 -1.7206 H 1 noname 0.0279 40 H18 15.5500 -5.9797 -2.0935 H 1 noname 0.0279 41 H19 15.0320 -7.1278 -3.3476 H 1 noname 0.0279 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 3 23 1 7 4 24 1 8 5 7 1 9 5 6 1 10 6 8 1 11 7 9 1 12 7 25 1 13 7 26 1 14 8 10 2 15 8 11 1 16 9 12 2 17 9 13 1 18 10 14 1 19 10 27 1 20 11 15 2 21 11 28 1 22 13 16 1 23 13 17 1 24 14 18 2 25 14 29 1 26 15 18 1 27 15 30 1 28 16 19 1 29 16 31 1 30 16 32 1 31 17 20 1 32 17 33 1 33 17 34 1 34 18 21 1 35 19 22 1 36 19 35 1 37 19 36 1 38 20 22 1 39 20 37 1 40 20 38 1 41 21 39 1 42 21 40 1 43 21 41 1 @SUBSTRUCTURE 1 noname 1