@MOLECULE DB07366 50 51 1 SMALL USER_CHARGES @ATOM 1 O1 -2.4748 -3.5297 0.2388 O.2 1 noname -0.2508 2 C1 -2.5067 -2.4094 -0.3148 C.2 1 noname 0.0554 3 O2 -1.5720 -1.3711 -0.0542 O.3 1 noname -0.1962 4 N1 -3.5224 -2.0137 -1.3162 N.3 1 noname -0.0199 5 C2 -0.4498 -1.9409 0.6173 C.3 1 noname 0.0828 6 C3 -4.5978 -3.0096 -1.3460 C.3 1 noname 0.0942 7 C4 -4.2115 -0.7470 -1.0202 C.3 1 noname 0.0090 8 C5 0.4585 -0.8486 0.9162 C.2 1 noname -0.0434 9 C6 -5.0845 -3.1595 -2.7143 C.2 1 noname 0.0650 10 C7 -5.7350 -2.4718 -0.4514 C.3 1 noname -0.0272 11 C8 -5.6961 -0.9784 -0.7191 C.3 1 noname -0.0378 12 C9 1.4328 -0.4607 -0.0673 C.2 1 noname -0.0497 13 C10 0.3244 -0.1705 2.1764 C.2 1 noname -0.0497 14 O3 -5.0192 -4.2709 -3.2827 O.2 1 noname -0.2831 15 N2 -5.6012 -2.1057 -3.3608 N.3 1 noname -0.0637 16 C11 2.2856 0.6505 0.2202 C.2 1 noname -0.0585 17 C12 1.1845 0.9387 2.4482 C.2 1 noname -0.0585 18 N3 -6.0486 -2.2435 -4.6186 N.3 1 noname -0.2107 19 C13 2.1457 1.3313 1.4677 C.2 1 noname -0.0611 20 C14 -7.4630 -2.6127 -4.5950 C.3 1 noname 0.0106 21 C15 -7.9731 -2.7698 -6.0289 C.3 1 noname -0.0380 22 C16 -9.4533 -3.1562 -6.0042 C.3 1 noname -0.0396 23 C17 -9.9633 -3.3133 -7.4381 C.3 1 noname -0.0076 24 N4 -11.3778 -3.6826 -7.4145 N.3 1 noname -0.3304 25 H1 -0.8122 -2.3379 1.5655 H 1 noname 0.0625 26 H2 0.0484 -2.5992 -0.0944 H 1 noname 0.0625 27 H3 -4.2128 -3.9806 -1.0345 H 1 noname 0.0570 28 H4 -3.7538 -0.3698 -0.1057 H 1 noname 0.0436 29 H5 -4.1580 -0.1615 -1.9380 H 1 noname 0.0436 30 H6 -6.6821 -2.8559 -0.8301 H 1 noname 0.0288 31 H7 -5.4590 -2.6331 0.5907 H 1 noname 0.0288 32 H8 -5.9457 -0.4600 0.2067 H 1 noname 0.0280 33 H9 -6.2675 -0.7801 -1.6258 H 1 noname 0.0280 34 H10 1.5230 -0.9980 -1.0114 H 1 noname 0.0626 35 H11 -0.4145 -0.4909 2.9109 H 1 noname 0.0626 36 H12 -5.6535 -1.2082 -2.9005 H 1 noname 0.1505 37 H13 3.0337 0.9750 -0.5032 H 1 noname 0.0622 38 H14 1.1083 1.4788 3.3920 H 1 noname 0.0622 39 H15 -5.4464 -2.0993 -5.4165 H 1 noname 0.1416 40 H16 2.7955 2.1805 1.6791 H 1 noname 0.0622 41 H17 -7.5096 -3.5928 -4.1202 H 1 noname 0.0442 42 H18 -7.9868 -1.7664 -4.1505 H 1 noname 0.0442 43 H19 -7.9125 -1.7859 -6.4940 H 1 noname 0.0280 44 H20 -7.4352 -3.6122 -6.4637 H 1 noname 0.0280 45 H21 -9.5139 -4.1401 -5.5391 H 1 noname 0.0280 46 H22 -9.9912 -2.3138 -5.5694 H 1 noname 0.0280 47 H23 -9.9168 -2.3332 -7.9128 H 1 noname 0.0425 48 H24 -9.4395 -4.1596 -7.8825 H 1 noname 0.0425 49 H25 -12.0872 -2.9638 -7.4063 H 1 noname 0.1184 50 H26 -11.6454 -4.6564 -7.4063 H 1 noname 0.1184 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 4 7 1 7 5 8 1 8 6 9 1 9 6 10 1 10 7 11 1 11 8 12 2 12 8 13 1 13 9 14 2 14 9 15 1 15 10 11 1 16 12 16 1 17 13 17 2 18 15 18 1 19 16 19 2 20 17 19 1 21 18 20 1 22 20 21 1 23 21 22 1 24 22 23 1 25 23 24 1 26 5 25 1 27 5 26 1 28 6 27 1 29 7 28 1 30 7 29 1 31 10 30 1 32 10 31 1 33 11 32 1 34 11 33 1 35 12 34 1 36 13 35 1 37 15 36 1 38 16 37 1 39 17 38 1 40 18 39 1 41 19 40 1 42 20 41 1 43 20 42 1 44 21 43 1 45 21 44 1 46 22 45 1 47 22 46 1 48 23 47 1 49 23 48 1 50 24 49 1 51 24 50 1 @SUBSTRUCTURE 1 noname 1