@MOLECULE 127427 49 53 1 SMALL USER_CHARGES @ATOM 1 O1 1.6408 -2.6608 1.8893 O.2 1 noname -0.2509 2 C1 1.6178 -1.4199 2.0382 C.2 1 noname 0.1315 3 N1 1.7595 -0.5196 1.0269 N.3 1 noname -0.0966 4 N2 1.4503 -0.7994 3.2153 N.3 1 noname -0.1028 5 C2 1.6844 0.6980 1.5857 C.2 1 noname 0.0662 6 C3 1.9225 -0.7804 -0.3914 C.3 1 noname 0.0280 7 C4 1.5238 0.5122 2.9561 C.2 1 noname 0.0538 8 C5 1.2394 -1.4052 4.4709 C.3 1 noname 0.0008 9 C6 1.7184 2.0036 1.0422 C.2 1 noname 0.0551 10 C7 3.4107 -0.6232 -0.8776 C.3 1 noname -0.0129 11 C8 1.0819 -1.9788 -0.9621 C.3 1 noname -0.0129 12 C9 1.4787 1.5969 3.8582 C.2 1 noname 0.0381 13 N3 1.7242 2.2875 -0.2755 N.2 1 noname -0.2133 14 C10 1.6932 3.0779 1.9833 C.2 1 noname 0.0304 15 C11 3.8512 -1.7149 -1.8946 C.3 1 noname 0.0482 16 C12 1.9902 -3.2356 -1.0505 C.3 1 noname 0.0482 17 N4 1.5891 2.8375 3.3057 N.2 1 noname -0.2293 18 C13 1.7057 3.5830 -0.7311 C.2 1 noname 0.0274 19 C14 1.7243 4.4260 1.5506 C.2 1 noname 0.0059 20 O2 3.2884 -3.0481 -1.6999 O.3 1 noname -0.3811 21 C15 1.6514 3.8147 -2.1432 C.2 1 noname 0.0192 22 C16 1.7345 4.6811 0.1764 C.2 1 noname 0.0014 23 C17 2.2412 2.9004 -3.0667 C.2 1 noname 0.0454 24 C18 1.0087 4.9599 -2.7242 C.2 1 noname 0.0454 25 N5 2.1884 3.1416 -4.4072 N.2 1 noname -0.1854 26 N6 0.9904 5.1668 -4.0691 N.2 1 noname -0.1854 27 C19 1.5774 4.2613 -4.9208 C.2 1 noname 0.1257 28 O3 1.5542 4.4703 -6.2543 O.3 1 noname -0.2089 29 C20 2.7022 5.2133 -6.6370 C.3 1 noname 0.0456 30 H1 1.3876 0.0813 -0.7906 H 1 noname 0.0478 31 H2 1.2582 -2.4893 4.3590 H 1 noname 0.0404 32 H3 2.0262 -1.0973 5.1596 H 1 noname 0.0404 33 H4 0.2708 -1.0973 4.8649 H 1 noname 0.0404 34 H5 3.4532 0.3205 -1.4214 H 1 noname 0.0306 35 H6 4.0343 -0.7729 0.0038 H 1 noname 0.0306 36 H7 0.3067 -2.2036 -0.2295 H 1 noname 0.0306 37 H8 0.8067 -1.7188 -1.9843 H 1 noname 0.0306 38 H9 1.3634 1.4814 4.9360 H 1 noname 0.0857 39 H10 3.4671 -1.4064 -2.8670 H 1 noname 0.0566 40 H11 4.9223 -1.8579 -1.7522 H 1 noname 0.0566 41 H12 2.2424 -3.5085 -0.0258 H 1 noname 0.0566 42 H13 1.4721 -3.9480 -1.6925 H 1 noname 0.0566 43 H14 1.7400 5.2518 2.2619 H 1 noname 0.0646 44 H15 1.7644 5.7111 -0.1789 H 1 noname 0.0646 45 H16 2.7466 1.9919 -2.7390 H 1 noname 0.0848 46 H17 0.5089 5.7112 -2.1128 H 1 noname 0.0848 47 H18 3.2285 5.5539 -5.7452 H 1 noname 0.0536 48 H19 3.3633 4.5810 -7.2297 H 1 noname 0.0536 49 H20 2.3962 6.0753 -7.2297 H 1 noname 0.0536 @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 21 23 2 27 21 24 1 28 23 25 1 29 24 26 2 30 25 27 2 31 26 27 1 32 27 28 1 33 28 29 1 34 6 30 1 35 8 31 1 36 8 32 1 37 8 33 1 38 10 34 1 39 10 35 1 40 11 36 1 41 11 37 1 42 12 38 1 43 15 39 1 44 15 40 1 45 16 41 1 46 16 42 1 47 19 43 1 48 22 44 1 49 23 45 1 50 24 46 1 51 29 47 1 52 29 48 1 53 29 49 1 @SUBSTRUCTURE 1 noname 1