@MOLECULE 71772025 43 45 1 SMALL USER_CHARGES @ATOM 1 O1 6.1309 -3.5429 2.5499 O.3 1 noname -0.2025 2 O2 -0.4828 1.8359 0.1505 O.3 1 noname -0.2020 3 O3 0.6416 -3.6508 2.0929 O.3 1 noname -0.2714 4 O4 5.8396 -3.4499 4.9416 O.2 1 noname -0.2537 5 O5 3.0198 -0.5968 -0.8256 O.3 1 noname -0.2741 6 O6 1.4625 1.9085 -1.2785 O.2 1 noname -0.2549 7 C1 5.1425 -3.8265 1.5557 C.3 1 noname 0.0761 8 C2 4.0036 -2.7611 1.4665 C.3 1 noname -0.0192 9 C3 4.6850 -5.2152 2.0352 C.3 1 noname -0.0142 10 C4 2.8308 -3.1028 0.5211 C.3 1 noname -0.0199 11 C5 4.6751 -5.1690 3.5749 C.3 1 noname 0.0364 12 C6 5.9121 -3.8427 0.2189 C.3 1 noname -0.0351 13 C7 1.7903 -2.1043 0.6505 C.2 1 noname 0.0175 14 C8 5.5951 -3.9684 3.8308 C.2 1 noname 0.1418 15 C9 0.6745 -2.4587 1.4602 C.2 1 noname 0.0310 16 C10 1.9434 -0.8758 -0.0602 C.2 1 noname 0.0543 17 C11 -0.2438 -0.3264 0.8914 C.2 1 noname 0.0223 18 C12 0.8779 0.0112 0.1087 C.2 1 noname 0.0185 19 C13 -0.4003 -1.5474 1.5944 C.2 1 noname -0.0110 20 C14 -1.1779 0.7665 0.8238 C.3 1 noname 0.0831 21 C15 0.7204 1.3329 -0.4536 C.2 1 noname 0.0989 22 C16 -1.5829 -1.8431 2.3979 C.3 1 noname 0.0119 23 C17 1.2283 -3.5201 3.3794 C.3 1 noname 0.0423 24 H1 3.6177 -2.5573 2.4653 H 1 noname 0.0299 25 H2 4.4313 -1.8197 1.1215 H 1 noname 0.0299 26 H3 3.6765 -5.4112 1.6711 H 1 noname 0.0301 27 H4 5.4186 -5.9543 1.7133 H 1 noname 0.0301 28 H5 2.4287 -4.0822 0.7803 H 1 noname 0.0319 29 H6 3.2521 -3.1039 -0.4842 H 1 noname 0.0319 30 H7 3.6692 -4.9371 3.9250 H 1 noname 0.0373 31 H8 4.9895 -6.0826 4.0795 H 1 noname 0.0373 32 H9 5.2201 -4.0546 -0.5962 H 1 noname 0.0260 33 H10 6.3784 -2.8709 0.0563 H 1 noname 0.0260 34 H11 6.6816 -4.6139 0.2520 H 1 noname 0.0260 35 H12 -2.0443 0.4681 0.2336 H 1 noname 0.0625 36 H13 -1.5764 1.0371 1.8016 H 1 noname 0.0625 37 H14 -2.0736 -2.7348 2.0076 H 1 noname 0.0280 38 H15 -2.2724 -1.0001 2.3536 H 1 noname 0.0280 39 H16 -1.2856 -2.0154 3.4323 H 1 noname 0.0280 40 H17 2.9188 0.2952 -1.2186 H 1 noname 0.2182 41 H18 1.2018 -4.4826 3.8904 H 1 noname 0.0535 42 H19 0.6709 -2.7851 3.9600 H 1 noname 0.0535 43 H20 2.2627 -3.1924 3.2755 H 1 noname 0.0535 @BOND 1 1 7 1 2 1 14 1 3 2 20 1 4 2 21 1 5 3 15 1 6 3 23 1 7 4 14 2 8 5 16 1 9 5 40 1 10 6 21 2 11 7 8 1 12 7 9 1 13 7 12 1 14 8 10 1 15 8 24 1 16 8 25 1 17 9 11 1 18 9 26 1 19 9 27 1 20 10 13 1 21 10 28 1 22 10 29 1 23 11 14 1 24 11 30 1 25 11 31 1 26 12 32 1 27 12 33 1 28 12 34 1 29 13 15 2 30 13 16 1 31 15 19 1 32 16 18 2 33 17 18 1 34 17 19 2 35 17 20 1 36 18 21 1 37 19 22 1 38 20 35 1 39 20 36 1 40 22 37 1 41 22 38 1 42 22 39 1 43 23 41 1 44 23 42 1 45 23 43 1 @SUBSTRUCTURE 1 noname 1