@MOLECULE 127432 65 69 1 SMALL USER_CHARGES @ATOM 1 O1 6.6533 -0.1757 1.5878 O.2 1 noname -0.2509 2 C1 5.4453 0.1411 1.6413 C.2 1 noname 0.1315 3 N1 4.8360 1.0249 0.7997 N.3 1 noname -0.0966 4 N2 4.5629 -0.3437 2.5396 N.3 1 noname -0.1028 5 C2 3.5431 1.1078 1.1815 C.2 1 noname 0.0661 6 C3 5.4017 1.7175 -0.3334 C.3 1 noname 0.0260 7 C4 3.4015 0.2735 2.2934 C.2 1 noname 0.0538 8 C5 4.8142 -1.3075 3.5376 C.3 1 noname 0.0008 9 C6 2.4340 1.8179 0.6620 C.2 1 noname 0.0541 10 C7 5.7526 3.2210 -0.0380 C.3 1 noname -0.0237 11 C8 6.4350 0.9050 -1.1879 C.3 1 noname -0.0237 12 C9 2.1932 0.1866 3.0092 C.2 1 noname 0.0380 13 N3 2.4336 2.5295 -0.4972 N.2 1 noname -0.2180 14 C10 1.2178 1.7249 1.4110 C.2 1 noname 0.0266 15 C11 7.0993 3.7222 -0.6389 C.3 1 noname -0.0002 16 C12 7.8876 1.2435 -0.7526 C.3 1 noname -0.0002 17 N4 1.1560 0.9450 2.5388 N.2 1 noname -0.2298 18 C13 1.3079 3.1575 -0.9653 C.2 1 noname 0.0258 19 C14 0.0640 2.3930 0.9665 C.2 1 noname 0.0047 20 N5 8.2008 2.7082 -0.6982 N.3 1 noname -0.3008 21 C15 1.3770 3.8488 -2.1916 C.2 1 noname -0.0312 22 C16 0.1037 3.1191 -0.2276 C.2 1 noname -0.0029 23 C17 9.1204 3.0505 -1.7821 C.3 1 noname 0.0217 24 C18 2.6193 4.4474 -2.6015 C.2 1 noname 0.0183 25 C19 0.2184 3.9626 -3.0469 C.2 1 noname -0.0189 26 C20 9.7162 4.4364 -1.5269 C.3 1 noname 0.0590 27 N6 2.6300 5.1135 -3.8059 N.2 1 noname -0.2592 28 C21 0.2577 4.6638 -4.2810 C.2 1 noname -0.0270 29 O2 10.6093 4.7689 -2.5796 O.3 1 noname -0.3832 30 C22 1.5143 5.2297 -4.6222 C.2 1 noname 0.0324 31 C23 11.1622 6.0552 -2.3428 C.3 1 noname 0.0356 32 N7 1.6269 5.9015 -5.7762 N.3 1 noname -0.1027 33 C24 2.5994 5.2820 -6.5877 C.3 1 noname -0.0073 34 C25 2.0142 7.2309 -5.5103 C.3 1 noname -0.0073 35 H1 4.5093 1.7192 -0.9593 H 1 noname 0.0477 36 H2 4.7074 -2.3060 3.1136 H 1 noname 0.0404 37 H3 5.8278 -1.1808 3.9180 H 1 noname 0.0404 38 H4 4.1017 -1.1808 4.3527 H 1 noname 0.0404 39 H5 4.9796 3.8072 -0.5350 H 1 noname 0.0296 40 H6 5.8769 3.2878 1.0428 H 1 noname 0.0296 41 H7 6.2799 -0.1473 -0.9501 H 1 noname 0.0296 42 H8 6.3332 1.2521 -2.2162 H 1 noname 0.0296 43 H9 2.0660 -0.4418 3.8907 H 1 noname 0.0857 44 H10 6.8946 3.9684 -1.6808 H 1 noname 0.0431 45 H11 7.4682 4.4907 0.0404 H 1 noname 0.0431 46 H12 7.9883 0.8964 0.2757 H 1 noname 0.0431 47 H13 8.5410 0.8452 -1.5288 H 1 noname 0.0431 48 H14 -0.8583 2.3482 1.5458 H 1 noname 0.0646 49 H15 -0.7855 3.6442 -0.5762 H 1 noname 0.0646 50 H16 9.9339 2.3273 -1.7252 H 1 noname 0.0454 51 H17 8.5110 3.1155 -2.6835 H 1 noname 0.0454 52 H18 3.5343 4.3973 -2.0113 H 1 noname 0.0847 53 H19 -0.7230 3.5008 -2.7493 H 1 noname 0.0631 54 H20 8.9097 5.1672 -1.5881 H 1 noname 0.0579 55 H21 10.3326 4.3790 -0.6298 H 1 noname 0.0579 56 H22 -0.6177 4.7611 -4.9230 H 1 noname 0.0656 57 H23 11.2360 6.2268 -1.2689 H 1 noname 0.0529 58 H24 12.1552 6.1115 -2.7888 H 1 noname 0.0529 59 H25 10.5200 6.8145 -2.7888 H 1 noname 0.0529 60 H26 3.3489 4.8046 -5.9564 H 1 noname 0.0398 61 H27 2.1224 4.5306 -7.2170 H 1 noname 0.0398 62 H28 3.0788 6.0318 -7.2170 H 1 noname 0.0398 63 H29 2.0598 7.3874 -4.4325 H 1 noname 0.0398 64 H30 2.9956 7.4176 -5.9464 H 1 noname 0.0398 65 H31 1.2867 7.9155 -5.9464 H 1 noname 0.0398 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 4 8 1 8 5 9 1 9 5 7 2 10 6 10 1 11 6 11 1 12 7 12 1 13 9 13 2 14 9 14 1 15 10 15 1 16 11 16 1 17 12 17 2 18 13 18 1 19 14 19 2 20 14 17 1 21 15 20 1 22 16 20 1 23 18 21 1 24 18 22 2 25 19 22 1 26 20 23 1 27 21 24 2 28 21 25 1 29 23 26 1 30 24 27 1 31 25 28 2 32 26 29 1 33 27 30 2 34 28 30 1 35 29 31 1 36 30 32 1 37 32 33 1 38 32 34 1 39 6 35 1 40 8 36 1 41 8 37 1 42 8 38 1 43 10 39 1 44 10 40 1 45 11 41 1 46 11 42 1 47 12 43 1 48 15 44 1 49 15 45 1 50 16 46 1 51 16 47 1 52 19 48 1 53 22 49 1 54 23 50 1 55 23 51 1 56 24 52 1 57 25 53 1 58 26 54 1 59 26 55 1 60 28 56 1 61 31 57 1 62 31 58 1 63 31 59 1 64 33 60 1 65 33 61 1 66 33 62 1 67 34 63 1 68 34 64 1 69 34 65 1 @SUBSTRUCTURE 1 noname 1