@MOLECULE DB06963 55 58 1 SMALL USER_CHARGES @ATOM 1 O1 10.0336 -0.1643 -1.1825 O.2 1 noname -0.2984 2 C1 9.1943 -1.0783 -1.3337 C.2 1 noname 0.0326 3 N1 9.5838 -2.3596 -1.2891 N.3 1 noname -0.0909 4 C2 7.7898 -0.7496 -1.5591 C.3 1 noname 0.0250 5 C3 6.9385 -1.3559 -0.4417 C.3 1 noname -0.0195 6 C4 5.5339 -1.0273 -0.6670 C.2 1 noname -0.0519 7 C5 4.9971 0.1359 -0.1276 C.2 1 noname -0.0416 8 C6 4.7335 -1.8776 -1.4209 C.2 1 noname -0.0766 9 C7 3.6599 0.4488 -0.3422 C.2 1 noname -0.0132 10 C8 3.3963 -1.5647 -1.6355 C.2 1 noname -0.0576 11 N2 3.1424 1.5701 0.1778 N.3 1 noname 0.0055 12 C9 2.8595 -0.4015 -1.0961 C.2 1 noname -0.0459 13 N3 2.1672 2.2621 -0.3392 N.2 1 noname -0.3196 14 C10 3.5445 2.1566 1.3092 C.2 1 noname 0.0539 15 C11 1.8479 3.3307 0.4189 C.2 1 noname 0.0220 16 C12 2.6972 3.2562 1.5067 C.2 1 noname -0.0397 17 C13 4.6166 1.8110 2.1679 C.2 1 noname -0.0117 18 C14 0.8303 4.3425 0.1501 C.3 1 noname 0.0442 19 C15 2.8209 4.0556 2.6668 C.2 1 noname 0.0178 20 C16 4.7196 2.6274 3.3293 C.2 1 noname 0.0352 21 N4 3.8372 3.6781 3.5206 N.2 1 noname -0.2854 22 N5 5.6715 2.3792 4.2391 N.3 1 noname -0.1024 23 C17 6.5071 3.5080 4.3650 C.3 1 noname 0.0351 24 C18 7.1591 3.8130 3.0149 C.2 1 noname -0.0474 25 C19 7.5443 3.2376 5.3563 C.3 1 noname -0.0452 26 C20 6.9420 5.0404 2.3997 C.2 1 noname -0.0523 27 C21 7.9684 2.8626 2.4034 C.2 1 noname -0.0523 28 C22 7.5344 5.3175 1.1732 C.2 1 noname -0.0592 29 C23 8.5607 3.1397 1.1769 C.2 1 noname -0.0592 30 C24 8.3437 4.3671 0.5617 C.2 1 noname -0.0613 31 H1 8.8937 -3.0969 -1.2722 H 1 noname 0.1271 32 H2 10.5674 -2.5882 -1.2722 H 1 noname 0.1271 33 H3 7.7185 0.3348 -1.4757 H 1 noname 0.0364 34 H4 7.5118 -1.2441 -2.4899 H 1 noname 0.0364 35 H5 7.0097 -2.4404 -0.5251 H 1 noname 0.0321 36 H6 7.2164 -0.8615 0.4891 H 1 noname 0.0321 37 H7 5.6248 0.8027 0.4636 H 1 noname 0.0646 38 H8 5.1545 -2.7897 -1.8439 H 1 noname 0.0625 39 H9 2.7686 -2.2315 -2.2267 H 1 noname 0.0623 40 H10 1.8108 -0.1562 -1.2643 H 1 noname 0.0643 41 H11 5.3012 0.9902 1.9541 H 1 noname 0.0676 42 H12 0.4428 4.7277 1.0932 H 1 noname 0.0296 43 H13 1.2716 5.1587 -0.4219 H 1 noname 0.0296 44 H14 0.0167 3.8964 -0.4219 H 1 noname 0.0296 45 H15 2.1760 4.9059 2.8883 H 1 noname 0.0847 46 H16 5.7455 1.5039 4.7375 H 1 noname 0.1302 47 H17 5.8741 4.3193 4.7244 H 1 noname 0.0517 48 H18 7.1272 3.3464 6.3575 H 1 noname 0.0250 49 H19 7.9155 2.2211 5.2258 H 1 noname 0.0250 50 H20 8.3645 3.9435 5.2258 H 1 noname 0.0250 51 H21 6.3074 5.7857 2.8792 H 1 noname 0.0626 52 H22 8.1386 1.9001 2.8858 H 1 noname 0.0626 53 H23 7.3642 6.2800 0.6908 H 1 noname 0.0622 54 H24 9.1954 2.3944 0.6974 H 1 noname 0.0622 55 H25 8.8082 4.5844 -0.4001 H 1 noname 0.0622 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 4 5 1 5 5 6 1 6 6 7 2 7 6 8 1 8 7 9 1 9 8 10 2 10 9 11 1 11 9 12 2 12 10 12 1 13 11 13 1 14 11 14 1 15 13 15 2 16 14 16 2 17 14 17 1 18 15 18 1 19 15 16 1 20 16 19 1 21 17 20 2 22 19 21 2 23 20 22 1 24 20 21 1 25 23 22 1 26 23 24 1 27 23 25 1 28 24 26 2 29 24 27 1 30 26 28 1 31 27 29 2 32 28 30 2 33 29 30 1 34 3 31 1 35 3 32 1 36 4 33 1 37 4 34 1 38 5 35 1 39 5 36 1 40 7 37 1 41 8 38 1 42 10 39 1 43 12 40 1 44 17 41 1 45 18 42 1 46 18 43 1 47 18 44 1 48 19 45 1 49 22 46 1 50 23 47 1 51 25 48 1 52 25 49 1 53 25 50 1 54 26 51 1 55 27 52 1 56 28 53 1 57 29 54 1 58 30 55 1 @SUBSTRUCTURE 1 noname 1