@MOLECULE DB07575 42 43 1 SMALL USER_CHARGES @ATOM 1 O1 -1.7105 -3.3903 0.3085 O.3 1 noname -0.3897 2 C1 -2.4042 -2.2672 0.8318 C.3 1 noname 0.0849 3 C2 -1.8781 -0.9905 0.1731 C.3 1 noname 0.0360 4 C3 -3.8997 -2.4114 0.5425 C.3 1 noname 0.0360 5 N1 -2.5923 0.1658 0.7119 N.3 1 noname -0.3251 6 C4 -0.3826 -0.8463 0.4624 C.3 1 noname 0.0161 7 N2 -4.1117 -2.4853 -0.9021 N.3 1 noname -0.3251 8 C5 -4.4258 -3.6882 1.2013 C.3 1 noname 0.0161 9 C6 0.1194 0.3720 -0.1662 C.2 1 noname -0.0566 10 C7 -5.8529 -3.8257 0.9252 C.2 1 noname -0.0566 11 C8 0.1052 1.5723 0.5347 C.2 1 noname -0.0631 12 C9 0.6117 0.3317 -1.4655 C.2 1 noname -0.0631 13 C10 -6.5553 -4.9166 1.4240 C.2 1 noname -0.0631 14 C11 -6.5091 -2.8658 0.1637 C.2 1 noname -0.0631 15 C12 0.5832 2.7323 -0.0638 C.2 1 noname -0.0628 16 C13 1.0897 1.4917 -2.0640 C.2 1 noname -0.0628 17 C14 -7.9139 -5.0475 1.1612 C.2 1 noname -0.0628 18 C15 -7.8678 -2.9967 -0.0991 C.2 1 noname -0.0628 19 C16 1.0754 2.6920 -1.3631 C.2 1 noname -0.0679 20 C17 -8.5702 -4.0876 0.3996 C.2 1 noname -0.0679 21 H1 -1.3789 -3.9272 1.0319 H 1 noname 0.2105 22 H2 -2.2035 -2.2742 1.9032 H 1 noname 0.0633 23 H3 -2.0624 -1.0075 -0.9011 H 1 noname 0.0493 24 H4 -4.4469 -1.5396 0.9014 H 1 noname 0.0493 25 H5 -2.0949 1.0249 0.8980 H 1 noname 0.1187 26 H6 -3.5832 0.1055 0.8980 H 1 noname 0.1187 27 H7 -0.2677 -0.6989 1.5362 H 1 noname 0.0333 28 H8 0.1294 -1.6717 -0.0323 H 1 noname 0.0333 29 H9 -5.0504 -2.5109 -1.2741 H 1 noname 0.1187 30 H10 -3.3195 -2.5109 -1.5281 H 1 noname 0.1187 31 H11 -3.9430 -4.5341 0.7120 H 1 noname 0.0333 32 H12 -4.3401 -3.5612 2.2804 H 1 noname 0.0333 33 H13 -0.2808 1.6040 1.5535 H 1 noname 0.0625 34 H14 0.6228 -0.6095 -2.0151 H 1 noname 0.0625 35 H15 -6.0407 -5.6693 2.0212 H 1 noname 0.0625 36 H16 -5.9583 -2.0104 -0.2275 H 1 noname 0.0625 37 H17 0.5720 3.6735 0.4858 H 1 noname 0.0622 38 H18 1.4757 1.4600 -3.0828 H 1 noname 0.0622 39 H19 -8.4647 -5.9029 1.5523 H 1 noname 0.0622 40 H20 -8.3824 -2.2440 -0.6963 H 1 noname 0.0622 41 H21 1.4503 3.6016 -1.8324 H 1 noname 0.0622 42 H22 -9.6356 -4.1903 0.1935 H 1 noname 0.0622 @BOND 1 1 2 1 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 6 9 1 9 8 10 1 10 9 11 2 11 9 12 1 12 10 13 2 13 10 14 1 14 11 15 1 15 12 16 2 16 13 17 1 17 14 18 2 18 15 19 2 19 16 19 1 20 17 20 2 21 18 20 1 22 1 21 1 23 2 22 1 24 3 23 1 25 4 24 1 26 5 25 1 27 5 26 1 28 6 27 1 29 6 28 1 30 7 29 1 31 7 30 1 32 8 31 1 33 8 32 1 34 11 33 1 35 12 34 1 36 13 35 1 37 14 36 1 38 15 37 1 39 16 38 1 40 17 39 1 41 18 40 1 42 19 41 1 43 20 42 1 @SUBSTRUCTURE 1 noname 1