@MOLECULE 71586977 45 47 1 SMALL USER_CHARGES @ATOM 1 O1 8.3956 8.7630 -10.0095 O.3 1 noname -0.2588 2 O2 4.6620 9.3280 -10.6695 O.2 1 noname -0.2911 3 O3 6.9024 4.3284 -5.8831 O.3 1 noname -0.2722 4 O4 5.4192 11.5923 -12.4934 O.3 1 noname -0.2756 5 O5 9.9685 11.2539 -13.7933 O.3 1 noname -0.2811 6 C1 7.6932 9.0632 -8.7474 C.3 1 noname 0.0965 7 C2 6.3249 9.8250 -8.8889 C.3 1 noname 0.0421 8 C3 7.4867 7.8266 -7.9993 C.2 1 noname -0.0528 9 C4 6.8415 10.0539 -11.3793 C.2 1 noname 0.0183 10 C5 5.8184 9.6966 -10.3707 C.2 1 noname 0.1149 11 C6 8.1389 9.5335 -11.1559 C.2 1 noname 0.0533 12 C7 8.5788 7.0636 -7.6026 C.2 1 noname -0.0389 13 C8 6.1980 7.4122 -7.6838 C.2 1 noname -0.0389 14 C9 6.6564 11.0960 -12.2803 C.2 1 noname 0.0519 15 C10 9.1707 9.8373 -12.0362 C.2 1 noname -0.0052 16 C11 8.3821 5.8863 -6.8904 C.2 1 noname -0.0265 17 C12 6.0013 6.2349 -6.9715 C.2 1 noname -0.0265 18 C13 7.7452 11.6270 -12.9620 C.2 1 noname -0.0063 19 C14 8.9786 10.9093 -12.9426 C.2 1 noname 0.0315 20 C15 7.0934 5.4719 -6.5748 C.2 1 noname 0.0009 21 C16 6.7743 3.2428 -6.7893 C.3 1 noname 0.0718 22 C17 6.5720 2.0315 -6.0566 C.2 1 noname -0.0662 23 C18 6.4254 0.8792 -6.7042 C.2 1 noname -0.0717 24 C19 6.2230 -0.3321 -5.9715 C.3 1 noname -0.0441 25 C20 6.4700 0.8513 -8.1332 C.3 1 noname -0.0441 26 H1 8.3271 9.7092 -8.1398 H 1 noname 0.0665 27 H2 6.4679 10.8774 -8.6437 H 1 noname 0.0381 28 H3 5.5711 9.4874 -8.1777 H 1 noname 0.0381 29 H4 9.5244 7.3677 -7.8342 H 1 noname 0.0627 30 H5 5.3966 7.9721 -7.9749 H 1 noname 0.0627 31 H6 10.0405 9.3045 -12.0299 H 1 noname 0.0677 32 H7 9.1835 5.3264 -6.5993 H 1 noname 0.0650 33 H8 5.0556 5.9308 -6.7400 H 1 noname 0.0650 34 H9 7.6644 12.5106 -13.4652 H 1 noname 0.0677 35 H10 5.4666 12.3161 -13.1524 H 1 noname 0.2182 36 H11 7.6824 3.1588 -7.3864 H 1 noname 0.0617 37 H12 5.9222 3.4166 -7.4464 H 1 noname 0.0617 38 H13 9.6758 12.0077 -14.3470 H 1 noname 0.2181 39 H14 6.5411 2.0508 -5.0673 H 1 noname 0.0599 40 H15 7.1879 -0.7886 -5.7507 H 1 noname 0.0276 41 H16 7.2868 0.2071 -8.4588 H 1 noname 0.0276 42 H17 5.5266 0.4648 -8.5188 H 1 noname 0.0276 43 H18 6.6307 1.8609 -8.5115 H 1 noname 0.0276 44 H19 5.6229 -1.0206 -6.5663 H 1 noname 0.0276 45 H20 5.7041 -0.1102 -5.0389 H 1 noname 0.0276 @BOND 1 1 6 1 2 1 11 1 3 2 10 2 4 3 20 1 5 3 21 1 6 4 14 1 7 4 35 1 8 5 19 1 9 5 38 1 10 6 7 1 11 6 8 1 12 6 26 1 13 7 10 1 14 7 27 1 15 7 28 1 16 8 12 2 17 8 13 1 18 9 10 1 19 9 11 1 20 9 14 2 21 11 15 2 22 12 16 1 23 12 29 1 24 13 17 2 25 13 30 1 26 14 18 1 27 15 19 1 28 15 31 1 29 16 20 2 30 16 32 1 31 17 20 1 32 17 33 1 33 18 19 2 34 18 34 1 35 21 22 1 36 21 36 1 37 21 37 1 38 22 23 2 39 22 39 1 40 23 24 1 41 23 25 1 42 24 40 1 43 24 44 1 44 24 45 1 45 25 41 1 46 25 42 1 47 25 43 1 @SUBSTRUCTURE 1 noname 1