@MOLECULE DB01451 47 50 1 SMALL USER_CHARGES @ATOM 1 O1 0.2784 2.2048 2.6322 O.2 1 noname -0.3014 2 C1 0.6735 2.0820 1.4526 C.2 1 noname 0.0920 3 C2 2.0935 2.1174 1.1080 C.2 1 noname 0.0173 4 C3 -0.3185 1.8835 0.2727 C.3 1 noname 0.0138 5 C4 2.5655 2.1011 -0.1596 C.2 1 noname -0.0441 6 C5 0.2680 2.5051 -1.0174 C.3 1 noname -0.0250 7 C6 1.7447 2.0325 -1.3777 C.3 1 noname -0.0078 8 C7 -0.7338 2.4561 -2.1975 C.3 1 noname -0.0489 9 C8 2.2567 3.0425 -2.4865 C.3 1 noname -0.0290 10 C9 1.8473 0.5466 -1.8377 C.3 1 noname -0.0556 11 C10 -0.2192 3.4156 -3.2870 C.3 1 noname -0.0495 12 C11 1.2910 3.3263 -3.7191 C.3 1 noname -0.0339 13 C12 3.7685 3.0650 -2.9301 C.3 1 noname -0.0484 14 C13 1.6662 4.7323 -4.2483 C.3 1 noname -0.0255 15 C14 4.1140 4.5043 -3.4503 C.3 1 noname -0.0403 16 C15 3.1538 4.8978 -4.6011 C.3 1 noname 0.0293 17 C16 1.0378 5.2529 -5.5379 C.3 1 noname -0.0423 18 C17 3.1577 6.3617 -5.0010 C.2 1 noname 0.1370 19 C18 3.3754 3.9934 -5.8152 C.3 1 noname -0.0524 20 C19 1.8670 6.5076 -5.8189 C.3 1 noname 0.0069 21 O2 4.0072 7.2376 -4.7298 O.2 1 noname -0.2972 22 H1 2.8739 2.1599 1.8677 H 1 noname 0.0656 23 H2 -0.3882 0.8099 0.0977 H 1 noname 0.0353 24 H3 -1.2141 2.4555 0.5151 H 1 noname 0.0353 25 H4 3.6538 2.1452 -0.2011 H 1 noname 0.0583 26 H5 0.3714 3.5650 -0.7852 H 1 noname 0.0316 27 H6 -0.6947 1.4492 -2.6132 H 1 noname 0.0270 28 H7 -1.6794 2.8601 -1.8359 H 1 noname 0.0270 29 H8 2.2157 3.8904 -1.8028 H 1 noname 0.0314 30 H9 1.8920 -0.1023 -0.9630 H 1 noname 0.0239 31 H10 0.9729 0.2902 -2.4358 H 1 noname 0.0239 32 H11 2.7486 0.4127 -2.4358 H 1 noname 0.0239 33 H12 -0.7880 3.1437 -4.1761 H 1 noname 0.0270 34 H13 -0.3335 4.4071 -2.8489 H 1 noname 0.0270 35 H14 1.4017 2.5351 -4.4606 H 1 noname 0.0309 36 H15 4.3669 2.8996 -2.0342 H 1 noname 0.0270 37 H16 3.8622 2.3896 -3.7805 H 1 noname 0.0270 38 H17 1.2923 5.2882 -3.3886 H 1 noname 0.0316 39 H18 3.9120 5.1939 -2.6307 H 1 noname 0.0277 40 H19 5.1120 4.4523 -3.8854 H 1 noname 0.0277 41 H20 1.2326 4.5290 -6.3292 H 1 noname 0.0274 42 H21 0.0149 5.5598 -5.3197 H 1 noname 0.0274 43 H22 3.3190 2.9497 -5.5059 H 1 noname 0.0240 44 H23 2.6070 4.1931 -6.5621 H 1 noname 0.0240 45 H24 4.3581 4.1931 -6.2425 H 1 noname 0.0240 46 H25 2.1428 6.4869 -6.8732 H 1 noname 0.0346 47 H26 1.3178 7.3585 -5.4158 H 1 noname 0.0346 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 2 5 6 4 1 6 5 7 1 7 6 8 1 8 6 7 1 9 7 9 1 10 7 10 1 11 8 11 1 12 9 12 1 13 9 13 1 14 12 11 1 15 12 14 1 16 13 15 1 17 14 16 1 18 14 17 1 19 15 16 1 20 16 18 1 21 16 19 1 22 17 20 1 23 18 21 2 24 18 20 1 25 3 22 1 26 4 23 1 27 4 24 1 28 5 25 1 29 6 26 1 30 8 27 1 31 8 28 1 32 9 29 1 33 10 30 1 34 10 31 1 35 10 32 1 36 11 33 1 37 11 34 1 38 12 35 1 39 13 36 1 40 13 37 1 41 14 38 1 42 15 39 1 43 15 40 1 44 17 41 1 45 17 42 1 46 19 43 1 47 19 44 1 48 19 45 1 49 20 46 1 50 20 47 1 @SUBSTRUCTURE 1 noname 1