@MOLECULE DB01142 42 44 1 SMALL USER_CHARGES @ATOM 1 O1 1.1480 -1.4321 0.0804 O.3 1 noname -0.2686 2 C1 0.6385 -0.1630 -0.1454 C.2 1 noname 0.0107 3 C2 0.3981 -2.6456 -0.0850 C.3 1 noname 0.0791 4 C3 -0.7361 0.2702 -0.3087 C.2 1 noname -0.0117 5 C4 1.6881 0.8050 -0.1357 C.2 1 noname -0.0272 6 C5 -0.9441 -2.7367 0.5286 C.2 1 noname -0.0288 7 C6 -1.8780 -0.6134 -0.5659 C.2 1 noname -0.0257 8 C7 -1.0678 1.6593 -0.3670 C.2 1 noname -0.0404 9 C8 1.3574 2.1826 -0.2402 C.2 1 noname -0.0532 10 C9 -2.0014 -1.7929 0.2812 C.2 1 noname -0.0283 11 C10 -1.1889 -3.8828 1.3219 C.2 1 noname -0.0450 12 C11 -2.7593 -0.3508 -1.5267 C.2 1 noname -0.0509 13 C12 -0.0028 2.5981 -0.3349 C.2 1 noname -0.0691 14 C13 -3.3103 -1.9957 0.8141 C.2 1 noname -0.0437 15 C14 -2.5048 -4.0812 1.8553 C.2 1 noname -0.0568 16 C15 -2.6057 0.8166 -2.3383 C.3 1 noname -0.0213 17 C16 -3.5622 -3.1483 1.6071 C.2 1 noname -0.0565 18 C17 -3.7441 0.8820 -3.3584 C.3 1 noname 0.0011 19 N1 -3.5870 2.0754 -4.1881 N.3 1 noname -0.3090 20 C18 -4.6748 2.1379 -5.1629 C.3 1 noname -0.0136 21 C19 -3.6229 3.2663 -3.3407 C.3 1 noname -0.0136 22 H1 0.2303 -2.7111 -1.1600 H 1 noname 0.0623 23 H2 0.9994 -3.4017 0.4198 H 1 noname 0.0623 24 H3 2.7298 0.4958 -0.0496 H 1 noname 0.0650 25 H4 -2.1033 1.9932 -0.4340 H 1 noname 0.0630 26 H5 2.1537 2.9269 -0.2477 H 1 noname 0.0623 27 H6 -0.3858 -4.5935 1.5168 H 1 noname 0.0626 28 H7 -3.5752 -1.0639 -1.6444 H 1 noname 0.0583 29 H8 -0.2348 3.6619 -0.3841 H 1 noname 0.0622 30 H9 -4.1077 -1.2790 0.6178 H 1 noname 0.0629 31 H10 -2.7061 -4.9626 2.4642 H 1 noname 0.0622 32 H11 -2.7147 1.6621 -1.6591 H 1 noname 0.0323 33 H12 -1.6734 0.6730 -2.8846 H 1 noname 0.0323 34 H13 -4.5567 -3.3152 2.0209 H 1 noname 0.0622 35 H14 -3.6320 0.0317 -4.0311 H 1 noname 0.0433 36 H15 -4.6733 1.0208 -2.8057 H 1 noname 0.0433 37 H16 -5.6292 2.1927 -4.6392 H 1 noname 0.0394 38 H17 -4.5521 3.0223 -5.7881 H 1 noname 0.0394 39 H18 -4.6542 1.2453 -5.7881 H 1 noname 0.0394 40 H19 -3.6139 2.9668 -2.2927 H 1 noname 0.0394 41 H20 -2.7513 3.8867 -3.5489 H 1 noname 0.0394 42 H21 -4.5304 3.8330 -3.5489 H 1 noname 0.0394 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 1 6 4 7 1 7 4 8 1 8 5 9 2 9 6 10 2 10 6 11 1 11 7 12 2 12 7 10 1 13 8 13 2 14 9 13 1 15 10 14 1 16 11 15 2 17 12 16 1 18 14 17 2 19 15 17 1 20 16 18 1 21 18 19 1 22 19 20 1 23 19 21 1 24 3 22 1 25 3 23 1 26 5 24 1 27 8 25 1 28 9 26 1 29 11 27 1 30 12 28 1 31 13 29 1 32 14 30 1 33 15 31 1 34 16 32 1 35 16 33 1 36 17 34 1 37 18 35 1 38 18 36 1 39 20 37 1 40 20 38 1 41 20 39 1 42 21 40 1 43 21 41 1 44 21 42 1 @SUBSTRUCTURE 1 noname 1