@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50440889 42 46 1 SMALL USER_CHARGES @ATOM 1 N1 18.4299 -0.9504 5.7119 N.1 1 noname -0.1840 2 C1 18.6998 -1.7513 4.9340 C.1 1 noname 0.0613 3 C2 19.0018 -2.6633 4.0590 C.2 1 noname 0.0047 4 C3 19.7257 -2.3362 2.8961 C.2 1 noname -0.0085 5 C4 18.6067 -3.9973 4.2681 C.2 1 noname -0.0085 6 C5 20.0427 -3.3342 1.9561 C.2 1 noname -0.0181 7 C6 18.9297 -4.9862 3.3251 C.2 1 noname -0.0181 8 C7 19.6546 -4.6832 2.1471 C.2 1 noname -0.0176 9 C8 19.9936 -5.6772 1.1762 C.2 1 noname 0.0456 10 N2 20.6836 -5.3211 0.0532 N.2 1 noname -0.2521 11 C9 19.6535 -7.0501 1.2982 C.2 1 noname 0.0424 12 N3 21.0155 -6.1891 -0.8677 N.3 1 noname -0.0319 13 C10 20.0145 -7.9751 0.3043 C.2 1 noname 0.0383 14 C11 20.7175 -7.4891 -0.7996 C.2 1 noname 0.0313 15 C12 21.6755 -6.0260 -2.0197 C.2 1 noname 0.0093 16 N4 21.1854 -8.1221 -1.8846 N.2 1 noname -0.1575 17 N5 21.7684 -7.2270 -2.6227 N.2 1 noname -0.1656 18 C13 22.1994 -4.7630 -2.5536 C.3 1 noname 0.0773 19 C14 21.1044 -3.8129 -2.8326 C.2 1 noname -0.0492 20 C15 20.9163 -2.6799 -2.0145 C.2 1 noname -0.0334 21 C16 20.2263 -4.0389 -3.9135 C.2 1 noname -0.0453 22 C17 19.8592 -1.7838 -2.2675 C.2 1 noname 0.0059 23 C18 19.1723 -3.1478 -4.1765 C.2 1 noname -0.0146 24 C19 18.9842 -2.0208 -3.3585 C.2 1 noname 0.0274 25 C20 19.6362 -0.6488 -1.4664 C.2 1 noname -0.0309 26 N6 17.9691 -1.1548 -3.6074 N.2 1 noname -0.2488 27 C21 18.5761 0.2252 -1.7554 C.2 1 noname -0.0328 28 C22 17.7421 -0.0527 -2.8493 C.2 1 noname -0.0065 29 H1 20.0267 -1.3762 2.7221 H 1 noname 0.0636 30 H2 18.0827 -4.2622 5.1041 H 1 noname 0.0636 31 H3 20.5676 -3.0602 1.1241 H 1 noname 0.0630 32 H4 18.6186 -5.9362 3.5191 H 1 noname 0.0630 33 H5 19.1425 -7.3961 2.1083 H 1 noname 0.0647 34 H6 19.7725 -8.9631 0.3853 H 1 noname 0.0661 35 H7 22.7534 -4.9580 -3.4746 H 1 noname 0.0397 36 H8 22.8954 -4.3499 -1.8216 H 1 noname 0.0397 37 H9 21.5453 -2.5188 -1.2255 H 1 noname 0.0632 38 H10 20.3543 -4.8559 -4.5115 H 1 noname 0.0626 39 H11 18.5442 -3.3228 -4.9615 H 1 noname 0.0645 40 H12 20.2452 -0.4507 -0.6704 H 1 noname 0.0630 41 H13 18.4151 1.0512 -1.1794 H 1 noname 0.0638 42 H14 16.9671 0.5713 -3.0763 H 1 noname 0.0839 @BOND 1 1 2 3 2 2 3 1 3 3 4 2 4 3 5 1 5 4 6 1 6 4 29 1 7 5 7 2 8 5 30 1 9 6 8 2 10 6 31 1 11 7 8 1 12 7 32 1 13 8 9 1 14 9 10 2 15 9 11 1 16 10 12 1 17 11 13 2 18 11 33 1 19 12 14 1 20 12 15 1 21 13 14 1 22 13 34 1 23 14 16 2 24 15 17 2 25 15 18 1 26 16 17 1 27 18 19 1 28 18 35 1 29 18 36 1 30 19 20 2 31 19 21 1 32 20 22 1 33 20 37 1 34 21 23 2 35 21 38 1 36 22 24 1 37 22 25 2 38 23 24 1 39 23 39 1 40 24 26 2 41 25 27 1 42 25 40 1 43 26 28 1 44 27 28 2 45 27 41 1 46 28 42 1 @SUBSTRUCTURE 1 noname 1