@MOLECULE 127420 53 58 1 SMALL USER_CHARGES @ATOM 1 O1 -2.1380 -2.6485 -3.2383 O.2 1 noname -0.2521 2 C1 -1.6211 -1.6951 -2.6167 C.2 1 noname 0.1285 3 N1 -1.6521 -1.5529 -1.2634 N.3 1 noname -0.0976 4 N2 -0.9640 -0.6794 -3.1972 N.3 1 noname -0.1089 5 C2 -0.9943 -0.4105 -0.9857 C.2 1 noname 0.0647 6 C3 -2.2349 -2.4468 -0.2757 C.3 1 noname 0.0237 7 C4 -0.5993 0.1436 -2.2076 C.2 1 noname 0.0525 8 C5 -0.6667 0.2342 0.2222 C.2 1 noname 0.0540 9 C6 -3.6315 -1.9574 0.2580 C.3 1 noname -0.0351 10 C7 -2.0950 -3.9816 -0.5711 C.3 1 noname -0.0351 11 C8 0.0558 1.3912 -2.2835 C.2 1 noname 0.0367 12 N3 -0.8884 -0.2780 1.4570 N.2 1 noname -0.2160 13 C9 -0.0163 1.5020 0.1137 C.2 1 noname 0.0278 14 C10 -4.7134 -3.0597 0.4912 C.3 1 noname -0.0365 15 C11 -3.3621 -4.5523 -1.2688 C.3 1 noname -0.0365 16 N4 0.2949 2.0160 -1.0972 N.2 1 noname -0.2300 17 C12 -0.5169 0.3755 2.6015 C.2 1 noname 0.0261 18 C13 0.3535 2.2321 1.2712 C.2 1 noname 0.0050 19 C14 -4.7129 -4.2348 -0.5441 C.3 1 noname 0.0041 20 C15 -0.7569 -0.2506 3.8692 C.2 1 noname -0.0027 21 C16 0.0990 1.6704 2.5280 C.2 1 noname -0.0011 22 N5 -5.1748 -5.4540 0.1244 N.3 1 noname -0.3277 23 C17 -1.8721 -1.1291 4.0279 C.2 1 noname 0.0165 24 C18 0.1041 -0.0286 5.0128 C.2 1 noname -0.0083 25 N6 -2.0625 -1.6984 5.2531 N.2 1 noname -0.2409 26 C19 -0.1096 -0.6132 6.2761 C.2 1 noname 0.0072 27 C20 -1.2417 -1.4688 6.3464 C.2 1 noname 0.0346 28 C21 0.9594 -0.8021 7.1442 C.2 1 noname -0.0389 29 C22 -1.5172 -2.1224 7.5419 C.2 1 noname -0.0151 30 C23 0.9209 -1.8282 8.0812 C.2 1 noname -0.0590 31 C24 -0.3995 -2.3282 8.4336 C.2 1 noname -0.0514 32 H1 -0.7804 -0.5584 -4.1829 H 1 noname 0.1386 33 H2 -1.5140 -2.2849 0.5256 H 1 noname 0.0476 34 H3 -3.4339 -1.5398 1.2453 H 1 noname 0.0283 35 H4 -4.0369 -1.3236 -0.5306 H 1 noname 0.0283 36 H5 -1.2816 -4.0850 -1.2893 H 1 noname 0.0283 37 H6 -2.0333 -4.4780 0.3974 H 1 noname 0.0283 38 H7 0.3648 1.8537 -3.2209 H 1 noname 0.0857 39 H8 -4.4618 -3.5147 1.4492 H 1 noname 0.0283 40 H9 -5.6719 -2.5570 0.3615 H 1 noname 0.0283 41 H10 -3.4171 -4.0451 -2.2320 H 1 noname 0.0283 42 H11 -3.2529 -5.6361 -1.2289 H 1 noname 0.0283 43 H12 0.8267 3.2112 1.1959 H 1 noname 0.0646 44 H13 -5.4194 -3.9472 -1.3226 H 1 noname 0.0462 45 H14 0.3729 2.2260 3.4248 H 1 noname 0.0646 46 H15 -6.1520 -5.5644 0.3548 H 1 noname 0.1186 47 H16 -4.5161 -6.1842 0.3548 H 1 noname 0.1186 48 H17 -2.5697 -1.3623 3.2235 H 1 noname 0.0846 49 H18 0.9724 0.6232 4.9162 H 1 noname 0.0637 50 H19 1.8279 -0.1457 7.0902 H 1 noname 0.0629 51 H20 -2.5332 -2.4490 7.7634 H 1 noname 0.0645 52 H21 1.8500 -2.2094 8.5048 H 1 noname 0.0622 53 H22 -0.5525 -2.8607 9.3723 H 1 noname 0.0623 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 6 3 1 6 4 7 1 7 5 8 1 8 5 7 2 9 6 9 1 10 6 10 1 11 7 11 1 12 8 12 2 13 8 13 1 14 9 14 1 15 10 15 1 16 11 16 2 17 12 17 1 18 13 18 2 19 13 16 1 20 19 14 1 21 15 19 1 22 17 20 1 23 17 21 2 24 18 21 1 25 19 22 1 26 20 23 1 27 20 24 2 28 23 25 2 29 24 26 1 30 25 27 1 31 26 28 2 32 26 27 1 33 27 29 2 34 28 30 1 35 29 31 1 36 30 31 2 37 4 32 1 38 6 33 1 39 9 34 1 40 9 35 1 41 10 36 1 42 10 37 1 43 11 38 1 44 14 39 1 45 14 40 1 46 15 41 1 47 15 42 1 48 18 43 1 49 19 44 1 50 21 45 1 51 22 46 1 52 22 47 1 53 23 48 1 54 24 49 1 55 28 50 1 56 29 51 1 57 30 52 1 58 31 53 1 @SUBSTRUCTURE 1 noname 1