@MOLECULE DB01024 43 44 1 SMALL USER_CHARGES @ATOM 1 O1 0.8458 -0.3914 -0.9325 O.2 1 noname -0.2549 2 C1 0.0186 0.5289 -1.1091 C.2 1 noname 0.0989 3 O2 -0.0838 1.4199 -2.2435 O.3 1 noname -0.2020 4 C2 -1.0556 0.9424 -0.2193 C.2 1 noname 0.0187 5 C3 -1.2829 2.2222 -2.1504 C.3 1 noname 0.0831 6 C4 -1.3398 0.4700 1.0854 C.2 1 noname 0.0553 7 C5 -1.8429 1.9126 -0.8440 C.2 1 noname 0.0224 8 O3 -0.5337 -0.4160 1.7081 O.3 1 noname -0.2739 9 C6 -2.5212 0.9765 1.7112 C.2 1 noname 0.0189 10 C7 -2.9976 2.4562 -0.2244 C.2 1 noname -0.0108 11 C8 -3.3381 1.9437 1.0664 C.2 1 noname 0.0319 12 C9 -2.8949 0.4911 3.0364 C.3 1 noname -0.0043 13 C10 -3.7997 3.4892 -0.8735 C.3 1 noname 0.0120 14 O4 -4.4545 2.3865 1.6829 O.3 1 noname -0.2712 15 C11 -3.7399 -0.6549 2.9035 C.2 1 noname -0.0794 16 C12 -4.1393 3.5223 2.4747 C.3 1 noname 0.0423 17 C13 -4.2049 -1.2677 3.9885 C.2 1 noname -0.0780 18 C14 -5.0498 -2.4137 3.8556 C.3 1 noname -0.0229 19 C15 -3.8600 -0.7805 5.2879 C.3 1 noname -0.0439 20 C16 -6.5114 -1.9654 3.7949 C.3 1 noname 0.0372 21 C17 -7.3741 -3.1355 3.6592 C.2 1 noname 0.1349 22 O5 -8.6141 -2.9932 3.5911 O.2 1 noname -0.2558 23 O6 -6.8326 -4.3710 3.6072 O.3 1 noname -0.2188 24 H1 -0.9797 3.2691 -2.1436 H 1 noname 0.0625 25 H2 -1.9806 1.8617 -2.9062 H 1 noname 0.0625 26 H3 -0.6236 -0.3172 2.6588 H 1 noname 0.2182 27 H4 -1.9818 0.1460 3.5213 H 1 noname 0.0361 28 H5 -3.5003 1.2676 3.5039 H 1 noname 0.0361 29 H6 -4.2795 4.1071 -0.1145 H 1 noname 0.0280 30 H7 -3.1563 4.1116 -1.4953 H 1 noname 0.0280 31 H8 -4.5622 3.0199 -1.4953 H 1 noname 0.0280 32 H9 -4.0393 -1.0753 1.9434 H 1 noname 0.0578 33 H10 -4.2119 3.2607 3.5304 H 1 noname 0.0535 34 H11 -3.1244 3.8509 2.2508 H 1 noname 0.0535 35 H12 -4.8395 4.3270 2.2508 H 1 noname 0.0535 36 H13 -4.7943 -2.8561 2.8927 H 1 noname 0.0317 37 H14 -4.9125 -2.9870 4.7724 H 1 noname 0.0317 38 H15 -3.6825 -1.6229 5.9565 H 1 noname 0.0276 39 H16 -2.9571 -0.1737 5.2206 H 1 noname 0.0276 40 H17 -4.6774 -0.1737 5.6772 H 1 noname 0.0276 41 H18 -6.7595 -1.5202 4.7584 H 1 noname 0.0375 42 H19 -6.6413 -1.3894 2.8787 H 1 noname 0.0375 43 H20 -6.6902 -4.6958 4.4993 H 1 noname 0.2213 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 2 6 4 7 1 7 5 7 1 8 6 8 1 9 6 9 1 10 7 10 2 11 9 11 2 12 9 12 1 13 10 13 1 14 10 11 1 15 11 14 1 16 12 15 1 17 14 16 1 18 15 17 2 19 17 18 1 20 17 19 1 21 18 20 1 22 20 21 1 23 21 22 2 24 21 23 1 25 5 24 1 26 5 25 1 27 8 26 1 28 12 27 1 29 12 28 1 30 13 29 1 31 13 30 1 32 13 31 1 33 15 32 1 34 16 33 1 35 16 34 1 36 16 35 1 37 18 36 1 38 18 37 1 39 19 38 1 40 19 39 1 41 19 40 1 42 20 41 1 43 20 42 1 44 23 43 1 @SUBSTRUCTURE 1 noname 1