@MOLECULE 71750882 56 59 1 SMALL USER_CHARGES @ATOM 1 O1 6.0533 2.0192 0.2977 O.2 1 noname -0.2992 2 O2 -3.9682 -0.6183 -0.4312 O.3 1 noname -0.2769 3 O3 12.4827 5.9277 -6.8043 O.3 1 noname -0.2769 4 C1 3.5247 1.3686 0.0823 C.3 1 noname -0.0209 5 C2 7.8089 3.2552 -1.2036 C.3 1 noname -0.0209 6 C3 4.1611 2.1158 -1.0914 C.3 1 noname 0.0101 7 C4 6.3928 3.0985 -1.7612 C.3 1 noname 0.0101 8 C5 8.6385 3.9633 -2.1741 C.2 1 noname -0.0497 9 C6 2.1226 1.0940 -0.2183 C.2 1 noname -0.0497 10 C7 5.5632 2.3904 -0.7907 C.2 1 noname 0.1330 11 C8 10.1359 3.9246 -4.0589 C.2 1 noname -0.0488 12 C9 -0.0021 0.1584 0.4194 C.2 1 noname -0.0488 13 C10 9.3461 3.2504 -3.1350 C.2 1 noname -0.0451 14 C11 1.3328 0.4198 0.7056 C.2 1 noname -0.0451 15 C12 10.2182 5.3117 -4.0220 C.2 1 noname -0.0325 16 C13 -0.5471 0.5712 -0.7909 C.2 1 noname -0.0325 17 C14 8.7208 5.3504 -2.1372 C.2 1 noname -0.0516 18 C15 1.5776 1.5068 -1.4286 C.2 1 noname -0.0516 19 C16 9.5107 6.0246 -3.0612 C.2 1 noname -0.0438 20 C17 0.2427 1.2454 -1.7149 C.2 1 noname -0.0438 21 C18 10.8434 3.2117 -5.0198 C.2 1 noname -0.0376 22 C19 -0.7919 -0.5158 1.3433 C.2 1 noname -0.0376 23 C20 11.0080 5.9859 -4.9460 C.2 1 noname -0.0172 24 C21 -1.8819 0.3098 -1.0771 C.2 1 noname -0.0172 25 C22 11.7156 5.2730 -5.9069 C.2 1 noname 0.0044 26 C23 -2.6718 -0.3644 -0.1532 C.2 1 noname 0.0044 27 C24 -2.1268 -0.7772 1.0571 C.2 1 noname -0.0259 28 C25 11.6333 3.8859 -5.9438 C.2 1 noname -0.0259 29 C26 13.7970 6.0732 -6.2867 C.3 1 noname 0.0423 30 C27 -4.0751 -1.8751 -1.0835 C.3 1 noname 0.0423 31 H1 3.5902 1.9812 0.9815 H 1 noname 0.0320 32 H2 4.0524 0.4287 0.2438 H 1 noname 0.0320 33 H3 7.7725 3.8229 -0.2738 H 1 noname 0.0320 34 H4 8.2348 2.2704 -1.0115 H 1 noname 0.0320 35 H5 3.6333 3.0557 -1.2528 H 1 noname 0.0349 36 H6 4.0956 1.5031 -1.9905 H 1 noname 0.0349 37 H7 5.9669 4.0833 -1.9533 H 1 noname 0.0349 38 H8 6.4292 2.5307 -2.6909 H 1 noname 0.0349 39 H9 9.2857 2.2326 -3.1620 H 1 noname 0.0632 40 H10 1.7327 0.1169 1.5937 H 1 noname 0.0632 41 H11 2.1572 2.0015 -2.1066 H 1 noname 0.0625 42 H12 8.2016 5.8735 -1.4321 H 1 noname 0.0625 43 H13 -0.1572 1.5483 -2.6030 H 1 noname 0.0629 44 H14 9.5711 7.0424 -3.0341 H 1 noname 0.0629 45 H15 -0.3920 -0.8187 2.2314 H 1 noname 0.0630 46 H16 10.7830 2.1939 -5.0469 H 1 noname 0.0630 47 H17 11.0684 7.0037 -4.9189 H 1 noname 0.0656 48 H18 -2.2819 0.6127 -1.9652 H 1 noname 0.0656 49 H19 12.1525 3.3628 -6.6489 H 1 noname 0.0650 50 H20 -2.7064 -1.2719 1.7351 H 1 noname 0.0650 51 H21 14.4164 6.6018 -7.0113 H 1 noname 0.0535 52 H22 13.7606 6.6409 -5.3570 H 1 noname 0.0535 53 H23 14.2229 5.0884 -6.0947 H 1 noname 0.0535 54 H24 -5.1218 -2.0801 -1.3080 H 1 noname 0.0535 55 H25 -3.6832 -2.6567 -0.4327 H 1 noname 0.0535 56 H26 -3.5022 -1.8531 -2.0106 H 1 noname 0.0535 @BOND 1 1 10 2 2 2 26 1 3 2 30 1 4 3 25 1 5 3 29 1 6 4 6 1 7 4 9 1 8 4 31 1 9 4 32 1 10 5 7 1 11 5 8 1 12 5 33 1 13 5 34 1 14 6 10 1 15 6 35 1 16 6 36 1 17 7 10 1 18 7 37 1 19 7 38 1 20 8 13 2 21 8 17 1 22 9 14 2 23 9 18 1 24 11 13 1 25 11 15 2 26 11 21 1 27 12 14 1 28 12 16 2 29 12 22 1 30 13 39 1 31 14 40 1 32 15 19 1 33 15 23 1 34 16 20 1 35 16 24 1 36 17 19 2 37 17 42 1 38 18 20 2 39 18 41 1 40 19 44 1 41 20 43 1 42 21 28 2 43 21 46 1 44 22 27 2 45 22 45 1 46 23 25 2 47 23 47 1 48 24 26 2 49 24 48 1 50 25 28 1 51 26 27 1 52 27 50 1 53 28 49 1 54 29 51 1 55 29 52 1 56 29 53 1 57 30 54 1 58 30 55 1 59 30 56 1 @SUBSTRUCTURE 1 noname 1