@MOLECULE DB02611 49 51 1 SMALL USER_CHARGES @ATOM 1 O1 -0.2714 -2.2757 -1.2164 O.2 1 noname -0.2584 2 C1 -0.4609 -1.1707 -0.6636 C.2 1 noname 0.0853 3 O2 -1.6115 -0.8430 0.1360 O.3 1 noname -0.2042 4 C2 0.4547 -0.0369 -0.7409 C.2 1 noname -0.0163 5 C3 -2.5337 -1.9130 -0.0327 C.3 1 noname 0.0846 6 C4 0.5216 0.6528 -1.9916 C.2 1 noname 0.0049 7 C5 1.2028 0.3952 0.4070 C.2 1 noname 0.0049 8 C6 -3.6661 -1.5774 -1.0779 C.3 1 noname 0.0537 9 C7 -2.9881 -2.3802 1.3735 C.3 1 noname -0.0233 10 C8 1.3149 1.8367 -2.0945 C.2 1 noname -0.0138 11 C9 1.9984 1.5806 0.3120 C.2 1 noname -0.0138 12 N1 -3.1604 -1.7415 -2.4365 N.3 1 noname -0.0733 13 C10 -4.9418 -2.4575 -1.0484 C.3 1 noname 0.0136 14 C11 -3.3525 -3.8812 1.3640 C.3 1 noname -0.0381 15 C12 2.0293 2.2849 -0.9359 C.2 1 noname 0.0226 16 C13 -3.1537 -0.6998 -3.2793 C.2 1 noname 0.0096 17 N2 -4.6682 -3.8897 -0.8010 N.3 1 noname -0.3150 18 C14 -4.6714 -4.2347 0.6301 C.3 1 noname -0.0046 19 O3 2.7610 3.4161 -1.0234 O.3 1 noname -0.2829 20 O4 -3.5808 0.4126 -2.9015 O.2 1 noname -0.2963 21 C15 -2.6719 -0.8561 -4.5737 C.2 1 noname -0.0244 22 C16 -2.0813 0.2175 -5.2299 C.2 1 noname -0.0079 23 C17 -2.7807 -2.0861 -5.2120 C.2 1 noname -0.0079 24 C18 -1.5996 0.0612 -6.5243 C.2 1 noname -0.0175 25 C19 -2.2990 -2.2425 -6.5064 C.2 1 noname -0.0175 26 C20 -1.7084 -1.1688 -7.1626 C.2 1 noname 0.0141 27 O5 -1.2404 -1.3207 -8.4197 O.3 1 noname -0.2838 28 H1 -1.9615 -2.7209 -0.4888 H 1 noname 0.0627 29 H2 -0.0261 0.2802 -2.8571 H 1 noname 0.0632 30 H3 1.1671 -0.1695 1.3386 H 1 noname 0.0632 31 H4 -3.9376 -0.5434 -0.8650 H 1 noname 0.0510 32 H5 -2.1234 -2.2774 2.0291 H 1 noname 0.0294 33 H6 -3.9087 -1.8411 1.5971 H 1 noname 0.0294 34 H7 1.3736 2.3851 -3.0347 H 1 noname 0.0650 35 H8 2.5674 1.9386 1.1700 H 1 noname 0.0650 36 H9 -2.8012 -2.6094 -2.8077 H 1 noname 0.1318 37 H10 -5.5296 -2.1306 -0.1907 H 1 noname 0.0445 38 H11 -5.3718 -2.4216 -2.0494 H 1 noname 0.0445 39 H12 -2.5606 -4.3691 0.7958 H 1 noname 0.0280 40 H13 -3.5174 -4.1470 2.4081 H 1 noname 0.0280 41 H14 -4.4967 -4.5630 -1.5340 H 1 noname 0.1222 42 H15 -4.7647 -5.3204 0.6550 H 1 noname 0.0427 43 H16 -5.4516 -3.6105 1.0657 H 1 noname 0.0427 44 H17 2.9662 3.7335 -0.1409 H 1 noname 0.2181 45 H18 -1.9960 1.1821 -4.7294 H 1 noname 0.0631 46 H19 -3.2439 -2.9280 -4.6974 H 1 noname 0.0631 47 H20 -1.1364 0.9031 -7.0389 H 1 noname 0.0650 48 H21 -2.3843 -3.2070 -7.0069 H 1 noname 0.0650 49 H22 -1.1650 -2.2560 -8.6223 H 1 noname 0.2181 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 5 3 1 5 4 6 2 6 4 7 1 7 5 8 1 8 5 9 1 9 6 10 1 10 7 11 2 11 8 12 1 12 8 13 1 13 9 14 1 14 10 15 2 15 11 15 1 16 12 16 1 17 13 17 1 18 14 18 1 19 15 19 1 20 16 20 2 21 16 21 1 22 17 18 1 23 21 22 2 24 21 23 1 25 22 24 1 26 23 25 2 27 24 26 2 28 25 26 1 29 26 27 1 30 5 28 1 31 6 29 1 32 7 30 1 33 8 31 1 34 9 32 1 35 9 33 1 36 10 34 1 37 11 35 1 38 12 36 1 39 13 37 1 40 13 38 1 41 14 39 1 42 14 40 1 43 17 41 1 44 18 42 1 45 18 43 1 46 19 44 1 47 22 45 1 48 23 46 1 49 24 47 1 50 25 48 1 51 27 49 1 @SUBSTRUCTURE 1 noname 1