@MOLECULE DB04575 59 63 1 SMALL USER_CHARGES @ATOM 1 O1 1.8907 1.9209 3.6597 O.3 1 noname -0.2737 2 C1 1.0969 1.6807 2.5744 C.2 1 noname -0.0079 3 C2 1.1567 2.3189 4.8398 C.3 1 noname 0.0643 4 C3 0.6758 0.3390 2.3775 C.2 1 noname -0.0348 5 C4 0.6981 2.7421 1.7044 C.2 1 noname -0.0390 6 C5 2.1077 2.6459 5.9747 C.3 1 noname -0.0262 7 C6 0.2472 1.2541 5.4817 C.3 1 noname -0.0262 8 C7 -0.2260 0.0878 1.3300 C.2 1 noname -0.0481 9 C8 -0.1599 2.4834 0.6116 C.2 1 noname -0.0536 10 C9 1.1073 2.8174 7.1302 C.3 1 noname -0.0507 11 C10 -0.0322 1.8169 6.8709 C.3 1 noname -0.0507 12 C11 -0.6068 1.1381 0.4037 C.2 1 noname -0.0696 13 C12 -0.8114 -1.2636 1.3524 C.3 1 noname 0.0082 14 C13 -1.5395 0.7856 -0.7264 C.3 1 noname 0.0130 15 C14 -1.1369 -1.8117 -0.0491 C.3 1 noname -0.0455 16 C15 -1.5721 -0.7581 -1.0990 C.3 1 noname -0.0307 17 C16 -1.4614 1.6471 -2.0384 C.3 1 noname -0.0454 18 C17 -2.9328 -1.0174 -1.8099 C.3 1 noname -0.0287 19 C18 -2.7245 1.3320 -2.9053 C.3 1 noname -0.0433 20 C19 -3.0332 -0.1774 -3.1257 C.3 1 noname 0.0109 21 C20 -3.5603 -2.4001 -2.0752 C.3 1 noname -0.0458 22 C21 -4.5486 -0.5353 -3.4451 C.3 1 noname 0.1305 23 C22 -2.0217 -0.5973 -4.2566 C.3 1 noname -0.0556 24 C23 -4.6739 -2.0424 -3.0908 C.3 1 noname -0.0118 25 O2 -4.8537 -0.2695 -4.8075 O.3 1 noname -0.3769 26 C24 -5.6938 0.1993 -2.6549 C.1 1 noname -0.0869 27 C25 -6.5628 0.7568 -2.0552 C.1 1 noname -0.1011 28 H1 0.5928 3.1447 4.4060 H 1 noname 0.0608 29 H2 1.0335 -0.4729 3.0107 H 1 noname 0.0653 30 H3 1.0518 3.7588 1.8760 H 1 noname 0.0650 31 H4 2.7263 1.7701 6.1707 H 1 noname 0.0293 32 H5 2.5756 3.6083 5.7673 H 1 noname 0.0293 33 H6 -0.6943 1.2349 4.9327 H 1 noname 0.0293 34 H7 0.8268 0.3388 5.6016 H 1 noname 0.0293 35 H8 -0.4667 3.2944 -0.0490 H 1 noname 0.0626 36 H9 1.6107 2.5086 8.0463 H 1 noname 0.0267 37 H10 0.6860 3.8196 7.0510 H 1 noname 0.0267 38 H11 -0.9648 2.3786 6.8174 H 1 noname 0.0267 39 H12 0.0716 0.9995 7.5845 H 1 noname 0.0267 40 H13 -0.0326 -1.9034 1.7673 H 1 noname 0.0316 41 H14 -1.7615 -1.1527 1.8751 H 1 noname 0.0316 42 H15 -2.4494 1.0922 -0.2104 H 1 noname 0.0355 43 H16 -0.1993 -2.2250 -0.4211 H 1 noname 0.0273 44 H17 -2.0015 -2.4607 0.0896 H 1 noname 0.0273 45 H18 -0.7367 -0.9740 -1.7651 H 1 noname 0.0312 46 H19 -1.5330 2.6932 -1.7404 H 1 noname 0.0273 47 H20 -0.5949 1.2986 -2.6003 H 1 noname 0.0273 48 H21 -3.5526 -0.7399 -0.9572 H 1 noname 0.0313 49 H22 -3.5712 1.7195 -2.3388 H 1 noname 0.0274 50 H23 -2.5044 1.7287 -3.8964 H 1 noname 0.0274 51 H24 -2.8203 -3.0228 -2.5779 H 1 noname 0.0271 52 H25 -4.0297 -2.7470 -1.1546 H 1 noname 0.0271 53 H26 -1.9711 -1.6847 -4.3132 H 1 noname 0.0237 54 H27 -2.3603 -0.1990 -5.2130 H 1 noname 0.0237 55 H28 -1.0335 -0.1990 -4.0265 H 1 noname 0.0237 56 H29 -4.4655 -2.6034 -4.0018 H 1 noname 0.0306 57 H30 -5.6264 -2.1719 -2.5769 H 1 noname 0.0306 58 H31 -4.9594 -1.0987 -5.2795 H 1 noname 0.2121 59 H32 -6.3928 0.6477 -0.9841 H 1 noname 0.1238 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 1 6 3 7 1 7 4 8 1 8 5 9 2 9 6 10 1 10 7 11 1 11 8 12 2 12 8 13 1 13 9 12 1 14 10 11 1 15 12 14 1 16 13 15 1 17 14 16 1 18 14 17 1 19 16 15 1 20 16 18 1 21 17 19 1 22 18 20 1 23 18 21 1 24 19 20 1 25 20 22 1 26 20 23 1 27 21 24 1 28 22 25 1 29 22 26 1 30 22 24 1 31 26 27 3 32 3 28 1 33 4 29 1 34 5 30 1 35 6 31 1 36 6 32 1 37 7 33 1 38 7 34 1 39 9 35 1 40 10 36 1 41 10 37 1 42 11 38 1 43 11 39 1 44 13 40 1 45 13 41 1 46 14 42 1 47 15 43 1 48 15 44 1 49 16 45 1 50 17 46 1 51 17 47 1 52 18 48 1 53 19 49 1 54 19 50 1 55 21 51 1 56 21 52 1 57 23 53 1 58 23 54 1 59 23 55 1 60 24 56 1 61 24 57 1 62 25 58 1 63 27 59 1 @SUBSTRUCTURE 1 noname 1