@MOLECULE 86278244 51 50 1 SMALL USER_CHARGES @ATOM 1 P1 -6.0534 6.1149 0.0530 P 1 noname 0.0148 2 O1 -4.9585 1.4697 0.7784 O.3 1 noname -0.3789 3 O2 -5.6085 4.7878 -0.5893 O.3 1 noname -0.1528 4 O3 -6.1662 7.1992 -1.0347 O.3 1 noname -0.1645 5 O4 -7.4228 5.9234 0.7309 O.3 1 noname -0.1645 6 O5 -5.0834 6.5209 1.0368 O.2 1 noname -0.1967 7 C1 -3.3280 -5.6228 2.1517 C.3 1 noname -0.0533 8 C2 -2.8860 -6.9412 1.5136 C.3 1 noname -0.0533 9 C3 -3.4401 -4.5455 1.0711 C.3 1 noname -0.0533 10 C4 -2.7739 -8.0185 2.5942 C.3 1 noname -0.0533 11 C5 -3.8821 -3.2270 1.7092 C.3 1 noname -0.0532 12 C6 -2.3319 -9.3370 1.9561 C.3 1 noname -0.0533 13 C7 -3.9941 -2.1497 0.6286 C.3 1 noname -0.0511 14 C8 -2.2199 -10.4143 3.0367 C.3 1 noname -0.0535 15 C9 -4.4362 -0.8313 1.2668 C.3 1 noname -0.0296 16 C10 -1.7779 -11.7327 2.3985 C.3 1 noname -0.0561 17 C11 -4.5482 0.2460 0.1861 C.3 1 noname 0.0468 18 C12 -1.6658 -12.8100 3.4792 C.3 1 noname -0.0654 19 C13 -5.0625 2.4695 -0.2245 C.3 1 noname 0.0711 20 C14 -5.5045 3.7880 0.4136 C.3 1 noname 0.0859 21 H1 -4.2973 -5.7583 2.6315 H 1 noname 0.0266 22 H2 -2.5938 -5.3155 2.8964 H 1 noname 0.0266 23 H3 -3.6202 -7.2486 0.7689 H 1 noname 0.0266 24 H4 -1.9167 -6.8057 1.0338 H 1 noname 0.0266 25 H5 -4.1743 -4.8528 0.3264 H 1 noname 0.0266 26 H6 -2.4708 -4.4099 0.5913 H 1 noname 0.0266 27 H7 -3.7432 -8.1541 3.0740 H 1 noname 0.0266 28 H8 -2.0397 -7.7112 3.3389 H 1 noname 0.0266 29 H9 -4.8514 -3.3626 2.1890 H 1 noname 0.0266 30 H10 -3.1479 -2.9197 2.4539 H 1 noname 0.0266 31 H11 -3.0662 -9.6443 1.2114 H 1 noname 0.0266 32 H12 -1.3627 -9.2014 1.4762 H 1 noname 0.0266 33 H13 -4.7284 -2.4571 -0.1161 H 1 noname 0.0267 34 H14 -3.0249 -2.0142 0.1488 H 1 noname 0.0267 35 H15 -3.1892 -10.5498 3.5165 H 1 noname 0.0266 36 H16 -1.4856 -10.1070 3.7814 H 1 noname 0.0266 37 H17 -5.4054 -0.9669 1.7466 H 1 noname 0.0290 38 H18 -3.7019 -0.5240 2.0114 H 1 noname 0.0290 39 H19 -2.5121 -12.0401 1.6538 H 1 noname 0.0264 40 H20 -0.8086 -11.5972 1.9187 H 1 noname 0.0264 41 H21 -5.2824 -0.0613 -0.5585 H 1 noname 0.0566 42 H22 -3.5789 0.3816 -0.2937 H 1 noname 0.0566 43 H23 -1.3509 -13.7493 3.0245 H 1 noname 0.0230 44 H24 -2.6351 -12.9456 3.9590 H 1 noname 0.0230 45 H25 -0.9316 -12.5027 4.2238 H 1 noname 0.0230 46 H26 -5.7967 2.1622 -0.9692 H 1 noname 0.0590 47 H27 -4.0932 2.6051 -0.7043 H 1 noname 0.0590 48 H28 -6.4738 3.6524 0.8934 H 1 noname 0.0601 49 H29 -4.7702 4.0953 1.1583 H 1 noname 0.0601 50 H30 -8.0829 5.6470 0.0614 H 1 noname 0.2283 51 H31 -6.8263 6.9229 -1.7042 H 1 noname 0.2283 @BOND 1 1 3 1 2 1 4 1 3 1 5 1 4 1 6 2 5 2 17 1 6 2 19 1 7 3 20 1 8 4 51 1 9 5 50 1 10 7 8 1 11 7 9 1 12 7 21 1 13 7 22 1 14 8 10 1 15 8 23 1 16 8 24 1 17 9 11 1 18 9 25 1 19 9 26 1 20 10 12 1 21 10 27 1 22 10 28 1 23 11 13 1 24 11 29 1 25 11 30 1 26 12 14 1 27 12 31 1 28 12 32 1 29 13 15 1 30 13 33 1 31 13 34 1 32 14 16 1 33 14 35 1 34 14 36 1 35 15 17 1 36 15 37 1 37 15 38 1 38 16 18 1 39 16 39 1 40 16 40 1 41 17 41 1 42 17 42 1 43 18 43 1 44 18 44 1 45 18 45 1 46 19 20 1 47 19 46 1 48 19 47 1 49 20 48 1 50 20 49 1 @SUBSTRUCTURE 1 noname 1