@MOLECULE 90479513 51 54 1 SMALL USER_CHARGES @ATOM 1 O1 0.0741 6.0225 -3.5211 O.3 1 noname -0.3256 2 O2 -1.3181 9.8408 -3.2369 O.3 1 noname -0.1419 3 O3 -5.5928 8.8612 -5.0649 O.3 1 noname -0.1458 4 O4 0.6804 10.4342 -2.3681 O.2 1 noname -0.2501 5 O5 4.6578 4.8185 -2.6468 O.3 1 noname -0.1479 6 O6 -7.4828 10.1121 -5.0042 O.2 1 noname -0.2510 7 O7 5.8042 2.9281 -3.1221 O.2 1 noname -0.2510 8 C1 -1.7818 7.5674 -3.9436 C.2 1 noname 0.0134 9 C2 -0.4990 7.2429 -3.5078 C.2 1 noname 0.1254 10 C3 0.3752 8.2154 -3.0158 C.2 1 noname 0.0666 11 C4 1.5782 7.5827 -2.7988 C.2 1 noname 0.0324 12 C5 -2.1570 8.9210 -3.7964 C.2 1 noname 0.0523 13 C6 -3.9165 7.0797 -4.9893 C.2 1 noname -0.0035 14 C7 1.3219 6.2445 -3.0747 C.2 1 noname 0.0507 15 C8 -2.6487 6.6429 -4.5511 C.2 1 noname 0.0049 16 C9 -4.3081 8.4355 -4.7897 C.2 1 noname 0.0391 17 C10 -3.3888 9.3532 -4.2648 C.2 1 noname 0.0339 18 C11 -0.0488 9.5391 -2.8441 C.2 1 noname 0.1228 19 C12 -4.8118 6.0870 -5.6284 C.3 1 noname -0.0068 20 C13 2.8455 8.0392 -2.3986 C.2 1 noname -0.0103 21 C14 2.3067 5.2929 -2.8960 C.2 1 noname 0.0395 22 C15 3.6150 5.7140 -2.5990 C.2 1 noname 0.0259 23 C16 3.8708 7.0786 -2.3037 C.2 1 noname -0.0053 24 C17 -4.6887 6.1961 -7.0859 C.2 1 noname -0.0809 25 C18 -5.6537 6.5686 -7.9563 C.2 1 noname -0.0805 26 C19 -5.4106 6.6354 -9.3742 C.3 1 noname -0.0442 27 C20 -7.0314 6.9478 -7.6540 C.3 1 noname -0.0442 28 C21 -6.3869 9.8336 -4.4587 C.2 1 noname 0.1567 29 C22 4.8254 3.6614 -3.4012 C.2 1 noname 0.1564 30 C23 -6.1097 10.4888 -3.1532 C.3 1 noname 0.0224 31 C24 4.0204 3.2766 -4.5898 C.3 1 noname 0.0224 32 H1 -2.3560 5.6696 -4.6919 H 1 noname 0.0634 33 H2 -3.6115 10.3416 -4.1990 H 1 noname 0.0678 34 H3 -5.8075 6.2613 -5.2238 H 1 noname 0.0360 35 H4 -4.5587 5.0504 -5.3478 H 1 noname 0.0360 36 H5 3.0156 9.0296 -2.2092 H 1 noname 0.0631 37 H6 2.0673 4.3209 -3.0261 H 1 noname 0.0678 38 H7 4.8104 7.3869 -2.0499 H 1 noname 0.0650 39 H8 -3.7774 5.9674 -7.4384 H 1 noname 0.0578 40 H9 -7.2914 6.9295 -6.5848 H 1 noname 0.0276 41 H10 -7.2328 7.9391 -8.0599 H 1 noname 0.0276 42 H11 -7.6902 6.2922 -8.2234 H 1 noname 0.0276 43 H12 -4.6117 7.3498 -9.5726 H 1 noname 0.0276 44 H13 -6.3193 6.9557 -9.8840 H 1 noname 0.0276 45 H14 -5.1169 5.6512 -9.7393 H 1 noname 0.0276 46 H15 -6.0099 11.5642 -3.3004 H 1 noname 0.0336 47 H16 -6.9318 10.2910 -2.4655 H 1 noname 0.0336 48 H17 -5.1840 10.0917 -2.7367 H 1 noname 0.0336 49 H18 4.1224 4.0406 -5.3605 H 1 noname 0.0336 50 H19 2.9723 3.1856 -4.3047 H 1 noname 0.0336 51 H20 4.3762 2.3214 -4.9758 H 1 noname 0.0336 @BOND 1 1 9 1 2 1 14 1 3 2 12 1 4 2 18 1 5 3 16 1 6 3 28 1 7 4 18 2 8 5 22 1 9 5 29 1 10 6 28 2 11 7 29 2 12 8 9 1 13 8 12 2 14 8 15 1 15 9 10 2 16 10 11 1 17 10 18 1 18 11 14 2 19 11 20 1 20 12 17 1 21 13 15 2 22 13 16 1 23 13 19 1 24 14 21 1 25 15 32 1 26 16 17 2 27 17 33 1 28 19 24 1 29 19 34 1 30 19 35 1 31 20 23 2 32 20 36 1 33 21 22 2 34 21 37 1 35 22 23 1 36 23 38 1 37 24 25 2 38 24 39 1 39 25 26 1 40 25 27 1 41 26 43 1 42 26 44 1 43 26 45 1 44 27 40 1 45 27 41 1 46 27 42 1 47 28 30 1 48 29 31 1 49 30 46 1 50 30 47 1 51 30 48 1 52 31 49 1 53 31 50 1 54 31 51 1 @SUBSTRUCTURE 1 noname 1