@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50440359 59 62 1 SMALL USER_CHARGES @ATOM 1 O1 20.5578 -12.2641 -2.0076 O.2 1 noname -0.2533 2 C1 19.9308 -12.6401 -0.9915 C.2 1 noname 0.1246 3 N1 20.5517 -13.0120 0.1565 N.3 1 noname -0.1234 4 N2 18.5757 -12.7011 -0.9704 N.3 1 noname -0.1121 5 C2 21.8827 -13.0600 0.4505 C.2 1 noname -0.0084 6 C3 17.7027 -12.4120 -1.9764 C.2 1 noname -0.0192 7 C4 22.2087 -13.5089 1.7436 C.2 1 noname -0.0228 8 C5 22.9397 -12.7049 -0.4153 C.2 1 noname -0.0228 9 N3 16.3506 -12.4929 -1.8894 N.3 1 noname 0.0058 10 C6 17.9906 -12.0299 -3.2814 C.2 1 noname 0.0291 11 C7 23.5457 -13.6039 2.1647 C.2 1 noname -0.0177 12 C8 24.2767 -12.7998 0.0086 C.2 1 noname -0.0177 13 N4 15.8215 -12.2179 -3.0464 N.2 1 noname -0.3044 14 C9 15.5835 -12.8179 -0.7993 C.2 1 noname -0.0222 15 C10 16.7776 -11.9229 -3.9403 C.2 1 noname 0.0308 16 C11 24.6107 -13.2518 1.3057 C.2 1 noname -0.0198 17 C12 15.9584 -12.4738 0.5197 C.2 1 noname -0.0466 18 C13 14.3554 -13.4899 -0.9863 C.2 1 noname -0.0466 19 C14 16.5695 -11.5628 -5.3623 C.3 1 noname 0.0585 20 C15 25.9827 -13.3298 1.6817 C.2 1 noname 0.0173 21 C16 15.1464 -12.8148 1.6148 C.2 1 noname -0.0625 22 C17 13.5403 -13.8308 0.1057 C.2 1 noname -0.0625 23 C18 15.0674 -11.5777 -5.7143 C.3 1 noname -0.0545 24 C19 17.1195 -10.1477 -5.6413 C.3 1 noname -0.0545 25 C20 17.2905 -12.5718 -6.2803 C.3 1 noname -0.0545 26 N5 26.9786 -12.9857 0.8408 N.2 1 noname -0.1671 27 N6 26.5696 -13.7237 2.8348 N.3 1 noname -0.0026 28 C21 13.9333 -13.4977 1.4158 C.2 1 noname -0.0776 29 N7 28.1266 -13.1457 1.4118 N.2 1 noname -0.1692 30 C22 27.8916 -13.6017 2.6459 C.2 1 noname -0.0125 31 C23 25.9916 -14.1877 4.0499 C.3 1 noname -0.0496 32 C24 13.0943 -13.8467 2.5739 C.3 1 noname -0.0059 33 H1 19.9597 -13.2880 0.8735 H 1 noname 0.1385 34 H2 18.1807 -12.9960 -0.1374 H 1 noname 0.1398 35 H3 21.4656 -13.7739 2.3917 H 1 noname 0.0639 36 H4 22.7567 -12.3738 -1.3593 H 1 noname 0.0639 37 H5 18.9106 -11.8818 -3.6933 H 1 noname 0.0674 38 H6 23.7166 -13.9358 3.1087 H 1 noname 0.0630 39 H7 25.0097 -12.5328 -0.6502 H 1 noname 0.0630 40 H8 16.8184 -11.9538 0.6917 H 1 noname 0.0643 41 H9 14.0533 -13.7418 -1.9282 H 1 noname 0.0643 42 H10 15.4383 -12.5567 2.5588 H 1 noname 0.0626 43 H11 12.6612 -14.3228 -0.0571 H 1 noname 0.0626 44 H12 14.5283 -10.8577 -5.0952 H 1 noname 0.0240 45 H13 14.6514 -12.5727 -5.5462 H 1 noname 0.0240 46 H14 14.9293 -11.3117 -6.7633 H 1 noname 0.0240 47 H15 18.1925 -10.1117 -5.4492 H 1 noname 0.0240 48 H16 16.6174 -9.4177 -5.0033 H 1 noname 0.0240 49 H17 16.9414 -9.8837 -6.6843 H 1 noname 0.0240 50 H18 17.1094 -12.3137 -7.3243 H 1 noname 0.0240 51 H19 18.3655 -12.5518 -6.0983 H 1 noname 0.0240 52 H20 16.9154 -13.5808 -6.0973 H 1 noname 0.0240 53 H21 28.6116 -13.8226 3.3339 H 1 noname 0.1036 54 H22 26.7616 -14.4236 4.7879 H 1 noname 0.0437 55 H23 25.3445 -13.4166 4.4700 H 1 noname 0.0437 56 H24 25.4136 -15.0937 3.8609 H 1 noname 0.0437 57 H25 12.1882 -14.3697 2.2619 H 1 noname 0.0279 58 H26 13.6553 -14.4937 3.2499 H 1 noname 0.0279 59 H27 12.8092 -12.9386 3.1049 H 1 noname 0.0279 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 33 1 6 4 6 1 7 4 34 1 8 5 7 2 9 5 8 1 10 6 9 1 11 6 10 2 12 7 11 1 13 7 35 1 14 8 12 2 15 8 36 1 16 9 13 1 17 9 14 1 18 10 15 1 19 10 37 1 20 11 16 2 21 11 38 1 22 12 16 1 23 12 39 1 24 13 15 2 25 14 17 2 26 14 18 1 27 15 19 1 28 16 20 1 29 17 21 1 30 17 40 1 31 18 22 2 32 18 41 1 33 19 23 1 34 19 24 1 35 19 25 1 36 20 26 2 37 20 27 1 38 21 28 2 39 21 42 1 40 22 28 1 41 22 43 1 42 23 44 1 43 23 45 1 44 23 46 1 45 24 47 1 46 24 48 1 47 24 49 1 48 25 50 1 49 25 51 1 50 25 52 1 51 26 29 1 52 27 30 1 53 27 31 1 54 28 32 1 55 29 30 2 56 30 53 1 57 31 54 1 58 31 55 1 59 31 56 1 60 32 57 1 61 32 58 1 62 32 59 1 @SUBSTRUCTURE 1 noname 1