@MOLECULE DB00924 42 44 1 SMALL USER_CHARGES @ATOM 1 N1 -3.5440 -4.1673 -0.3724 N.3 1 noname -0.3090 2 C1 -2.6339 -3.2860 -1.1021 C.3 1 noname 0.0011 3 C2 -3.2409 -5.5596 -0.6995 C.3 1 noname -0.0136 4 C3 -4.9232 -3.8665 -0.7527 C.3 1 noname -0.0136 5 C4 -2.9511 -1.8289 -0.7597 C.3 1 noname -0.0213 6 C5 -2.0609 -0.9669 -1.4735 C.2 1 noname -0.0528 7 C6 -2.5460 -0.0692 -2.3265 C.2 1 noname -0.0335 8 C7 -1.6669 0.8362 -3.0805 C.2 1 noname -0.0317 9 C8 -3.9886 0.0704 -2.5653 C.2 1 noname -0.0317 10 C9 -1.7197 0.9386 -4.5179 C.2 1 noname -0.0311 11 C10 -0.6219 1.4546 -2.3453 C.2 1 noname -0.0451 12 C11 -4.6158 0.0402 -3.8716 C.2 1 noname -0.0311 13 C12 -4.7591 0.2163 -1.3756 C.2 1 noname -0.0451 14 C13 -2.6561 0.3728 -5.3463 C.2 1 noname -0.0408 15 C14 -0.6989 1.6466 -5.2194 C.2 1 noname -0.0483 16 C15 0.3944 2.1601 -3.0697 C.2 1 noname -0.0593 17 C16 -3.9056 -0.0171 -5.0741 C.2 1 noname -0.0408 18 C17 -6.0416 0.1380 -3.9651 C.2 1 noname -0.0483 19 C18 -6.1703 0.3435 -1.4921 C.2 1 noname -0.0593 20 C19 0.3643 2.2593 -4.4959 C.2 1 noname -0.0582 21 C20 -6.8036 0.3020 -2.7668 C.2 1 noname -0.0582 22 H1 -1.6359 -3.5034 -0.7215 H 1 noname 0.0433 23 H2 -2.8579 -3.4317 -2.1589 H 1 noname 0.0433 24 H3 -3.1167 -6.1304 0.2208 H 1 noname 0.0394 25 H4 -4.0597 -5.9826 -1.2816 H 1 noname 0.0394 26 H5 -2.3204 -5.6040 -1.2816 H 1 noname 0.0394 27 H6 -5.5272 -3.7347 0.1450 H 1 noname 0.0394 28 H7 -4.9457 -2.9506 -1.3434 H 1 noname 0.0394 29 H8 -5.3251 -4.6897 -1.3434 H 1 noname 0.0394 30 H9 -3.9467 -1.6035 -1.1420 H 1 noname 0.0323 31 H10 -2.7247 -1.6752 0.2953 H 1 noname 0.0323 32 H11 -0.9769 -0.9951 -1.3637 H 1 noname 0.0583 33 H12 -0.6005 1.3898 -1.2575 H 1 noname 0.0629 34 H13 -4.2792 0.2303 -0.3970 H 1 noname 0.0629 35 H14 -2.3614 0.2071 -6.3825 H 1 noname 0.0629 36 H15 -0.7311 1.7192 -6.3065 H 1 noname 0.0629 37 H16 1.2101 2.6326 -2.5225 H 1 noname 0.0622 38 H17 -4.4102 -0.4358 -5.9448 H 1 noname 0.0629 39 H18 -6.5392 0.0883 -4.9336 H 1 noname 0.0629 40 H19 -6.7735 0.4744 -0.5937 H 1 noname 0.0622 41 H20 1.1473 2.7990 -5.0285 H 1 noname 0.0622 42 H21 -7.8878 0.3972 -2.8262 H 1 noname 0.0622 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 2 5 1 5 5 6 1 6 6 7 2 7 7 8 1 8 7 9 1 9 8 10 2 10 8 11 1 11 9 12 2 12 9 13 1 13 10 14 1 14 10 15 1 15 11 16 2 16 12 17 1 17 12 18 1 18 13 19 2 19 14 17 2 20 15 20 2 21 16 20 1 22 18 21 2 23 19 21 1 24 2 22 1 25 2 23 1 26 3 24 1 27 3 25 1 28 3 26 1 29 4 27 1 30 4 28 1 31 4 29 1 32 5 30 1 33 5 31 1 34 6 32 1 35 11 33 1 36 13 34 1 37 14 35 1 38 15 36 1 39 16 37 1 40 17 38 1 41 18 39 1 42 19 40 1 43 20 41 1 44 21 42 1 @SUBSTRUCTURE 1 noname 1