@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50446912 41 45 1 SMALL USER_CHARGES @ATOM 1 O1 22.7677 -5.3091 0.4344 O.2 1 noname -0.2743 2 C1 22.5426 -4.0990 0.2154 C.2 1 noname 0.1057 3 N1 23.2006 -3.1440 0.8875 N.3 1 noname -0.1333 4 C2 21.7006 -3.5320 -0.7715 C.2 1 noname 0.0643 5 C3 22.8526 -1.9559 0.4015 C.2 1 noname 0.0020 6 C4 21.9295 -2.1389 -0.6304 C.2 1 noname -0.0116 7 C5 20.8755 -4.2050 -1.7025 C.2 1 noname 0.0280 8 C6 23.2945 -0.6848 0.7986 C.2 1 noname -0.0296 9 C7 21.4035 -1.0048 -1.2874 C.2 1 noname -0.0291 10 C8 20.4094 -3.5289 -2.8565 C.2 1 noname -0.0367 11 C9 20.4595 -5.5630 -1.5834 C.2 1 noname -0.0239 12 C10 22.7755 0.4402 0.1316 C.2 1 noname -0.0433 13 C11 21.8335 0.2802 -0.9033 C.2 1 noname -0.0554 14 C12 19.0553 -3.1399 -2.9674 C.2 1 noname -0.0382 15 C13 21.2934 -3.2499 -3.9215 C.2 1 noname -0.0382 16 N2 19.7834 -6.2370 -2.5464 N.2 1 noname -0.2214 17 N3 20.6114 -6.3770 -0.5183 N.3 1 noname -0.0267 18 C14 18.5993 -2.4728 -4.1174 C.2 1 noname -0.0549 19 C15 20.8354 -2.5818 -5.0704 C.2 1 noname -0.0549 20 C16 19.5384 -7.4680 -2.0783 C.2 1 noname 0.0092 21 C17 20.0603 -7.5590 -0.7963 C.2 1 noname -0.0572 22 C18 19.4893 -2.1928 -5.1674 C.2 1 noname -0.0520 23 C19 18.8793 -8.5560 -2.6703 C.2 1 noname -0.0107 24 C20 19.9523 -8.7360 -0.0402 C.2 1 noname -0.0350 25 C21 18.7633 -9.7510 -1.9292 C.2 1 noname -0.0440 26 C22 19.2953 -9.8400 -0.6232 C.2 1 noname -0.0477 27 H1 23.8416 -3.2989 1.5976 H 1 noname 0.1374 28 H2 23.9735 -0.5778 1.5526 H 1 noname 0.0639 29 H3 20.7144 -1.0898 -2.0303 H 1 noname 0.0629 30 H4 23.0815 1.3762 0.4016 H 1 noname 0.0623 31 H5 21.4584 1.1023 -1.3783 H 1 noname 0.0622 32 H6 18.3963 -3.3378 -2.2123 H 1 noname 0.0629 33 H7 22.2754 -3.5269 -3.8644 H 1 noname 0.0629 34 H8 21.0404 -6.1429 0.3176 H 1 noname 0.1543 35 H9 17.6212 -2.1928 -4.1904 H 1 noname 0.0622 36 H10 21.4814 -2.3808 -5.8334 H 1 noname 0.0622 37 H11 19.1582 -1.7087 -6.0024 H 1 noname 0.0622 38 H12 18.4963 -8.4849 -3.6133 H 1 noname 0.0645 39 H13 20.3383 -8.7929 0.9028 H 1 noname 0.0643 40 H14 18.2902 -10.5560 -2.3392 H 1 noname 0.0623 41 H15 19.2042 -10.7100 -0.0971 H 1 noname 0.0623 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 27 1 6 4 6 1 7 4 7 2 8 5 8 1 9 5 6 2 10 6 9 1 11 7 10 1 12 7 11 1 13 8 12 2 14 8 28 1 15 9 13 2 16 9 29 1 17 10 14 2 18 10 15 1 19 11 16 2 20 11 17 1 21 12 13 1 22 12 30 1 23 13 31 1 24 14 18 1 25 14 32 1 26 15 19 2 27 15 33 1 28 16 20 1 29 17 21 1 30 17 34 1 31 18 22 2 32 18 35 1 33 19 22 1 34 19 36 1 35 20 23 1 36 20 21 2 37 21 24 1 38 22 37 1 39 23 25 2 40 23 38 1 41 24 26 2 42 24 39 1 43 25 26 1 44 25 40 1 45 26 41 1 @SUBSTRUCTURE 1 noname 1