@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50443444 58 61 1 SMALL USER_CHARGES @ATOM 1 S1 28.2623 -15.1698 0.7898 S.3 1 noname -0.2065 2 C1 29.3853 -13.8557 0.7768 C.2 1 noname 0.1009 3 C2 29.6063 -16.2459 0.6068 C.2 1 noname 0.0184 4 N1 30.6673 -14.2117 0.6639 N.2 1 noname -0.2247 5 N2 29.0203 -12.5646 0.8629 N.3 1 noname -0.0820 6 C3 29.4533 -17.6569 0.5018 C.2 1 noname 0.0753 7 C4 30.8184 -15.5377 0.5668 C.2 1 noname 0.0523 8 C5 27.6601 -12.1826 0.9529 C.3 1 noname -0.0094 9 N3 30.5753 -18.3769 0.2679 N.2 1 noname -0.2013 10 C6 28.2361 -18.3729 0.6139 C.2 1 noname 0.0393 11 C7 32.1654 -16.1068 0.4279 C.3 1 noname 0.0446 12 C8 30.6183 -19.7199 0.1289 C.2 1 noname 0.0983 13 C9 27.0830 -17.8188 0.8529 C.1 1 noname 0.0775 14 C10 28.2861 -19.7739 0.4699 C.2 1 noname 0.0554 15 N4 29.4612 -20.4059 0.2330 N.2 1 noname -0.2171 16 N5 31.7903 -20.3569 -0.1070 N.3 1 noname 0.0321 17 N6 26.0649 -17.3318 1.0650 N.1 1 noname -0.1798 18 C11 32.9593 -19.6809 -0.2069 C.2 1 noname -0.0149 19 C12 33.3073 -19.0448 -1.4140 C.2 1 noname -0.0123 20 C13 33.7894 -19.5378 0.9201 C.2 1 noname -0.0381 21 C14 34.4683 -18.2497 -1.4899 C.2 1 noname -0.0119 22 C15 34.9424 -18.7377 0.8501 C.2 1 noname -0.0468 23 C16 34.8353 -17.6676 -2.7110 C.2 1 noname 0.0158 24 C17 35.2803 -18.0886 -0.3498 C.2 1 noname -0.0368 25 O1 34.5013 -16.4755 -2.9020 O.2 1 noname -0.2947 26 N7 35.5033 -18.3666 -3.6830 N.3 1 noname -0.0660 27 C18 35.9303 -19.7286 -3.5319 C.3 1 noname 0.0194 28 C19 35.7953 -17.7865 -4.9580 C.3 1 noname 0.0194 29 C20 35.2662 -20.5826 -4.6209 C.3 1 noname 0.0191 30 C21 35.1552 -18.6475 -6.0610 C.3 1 noname 0.0191 31 N8 35.5622 -20.0106 -5.8980 N.3 1 noname -0.0694 32 C22 36.2212 -20.7216 -6.8620 C.2 1 noname 0.0410 33 O2 36.5632 -21.9056 -6.6459 O.2 1 noname -0.2963 34 C23 36.5682 -20.1545 -8.1681 C.3 1 noname 0.0097 35 H1 29.7082 -11.8825 0.8529 H 1 noname 0.1301 36 H2 27.6011 -11.0955 1.0240 H 1 noname 0.0396 37 H3 27.1200 -12.5115 0.0649 H 1 noname 0.0396 38 H4 27.2041 -12.6226 1.8410 H 1 noname 0.0396 39 H5 32.2483 -16.6088 -0.5341 H 1 noname 0.0296 40 H6 32.3554 -16.8177 1.2329 H 1 noname 0.0296 41 H7 32.9154 -15.3157 0.4749 H 1 noname 0.0296 42 H8 27.4370 -20.3389 0.5470 H 1 noname 0.0855 43 H9 31.7913 -21.3220 -0.1929 H 1 noname 0.1373 44 H10 32.7002 -19.1477 -2.2300 H 1 noname 0.0647 45 H11 33.5413 -19.9928 1.8002 H 1 noname 0.0639 46 H12 35.5334 -18.6227 1.6742 H 1 noname 0.0623 47 H13 36.1213 -17.5105 -0.3908 H 1 noname 0.0630 48 H14 35.6853 -20.1606 -2.5618 H 1 noname 0.0449 49 H15 37.0133 -19.7746 -3.6559 H 1 noname 0.0449 50 H16 35.4232 -16.7644 -5.0500 H 1 noname 0.0449 51 H17 36.8763 -17.7725 -5.1020 H 1 noname 0.0449 52 H18 35.6242 -21.6097 -4.5239 H 1 noname 0.0449 53 H19 34.1861 -20.5796 -4.4679 H 1 noname 0.0449 54 H20 35.4312 -18.2335 -7.0311 H 1 noname 0.0449 55 H21 34.0691 -18.5895 -5.9620 H 1 noname 0.0449 56 H22 37.0842 -20.9025 -8.7720 H 1 noname 0.0324 57 H23 35.6601 -19.8444 -8.6850 H 1 noname 0.0324 58 H24 37.2252 -19.2954 -8.0310 H 1 noname 0.0324 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 1 6 3 7 2 7 4 7 1 8 5 8 1 9 5 35 1 10 6 9 2 11 6 10 1 12 7 11 1 13 8 36 1 14 8 37 1 15 8 38 1 16 9 12 1 17 10 13 1 18 10 14 2 19 11 39 1 20 11 40 1 21 11 41 1 22 12 15 2 23 12 16 1 24 13 17 3 25 14 15 1 26 14 42 1 27 16 18 1 28 16 43 1 29 18 19 2 30 18 20 1 31 19 21 1 32 19 44 1 33 20 22 2 34 20 45 1 35 21 23 1 36 21 24 2 37 22 24 1 38 22 46 1 39 23 25 2 40 23 26 1 41 24 47 1 42 26 27 1 43 26 28 1 44 27 29 1 45 27 48 1 46 27 49 1 47 28 30 1 48 28 50 1 49 28 51 1 50 29 31 1 51 29 52 1 52 29 53 1 53 30 31 1 54 30 54 1 55 30 55 1 56 31 32 1 57 32 33 2 58 32 34 1 59 34 56 1 60 34 57 1 61 34 58 1 @SUBSTRUCTURE 1 noname 1