@MOLECULE 71315313 56 59 1 SMALL USER_CHARGES @ATOM 1 O1 6.1943 -1.8959 -0.0189 O.3 1 noname -0.2043 2 O2 8.2218 -2.8149 -0.3612 O.2 1 noname -0.2539 3 O3 -3.9711 -0.0068 3.3452 O.3 1 noname -0.2862 4 C1 3.8990 -1.0096 0.2715 C.3 1 noname 0.0013 5 C2 3.4531 0.4229 0.7323 C.3 1 noname -0.0262 6 C3 1.8979 0.5801 0.6188 C.3 1 noname -0.0121 7 C4 5.4149 -0.8538 0.5468 C.3 1 noname 0.0732 8 C5 4.4447 1.3583 0.0038 C.3 1 noname -0.0467 9 C6 5.7712 0.5574 0.0176 C.3 1 noname -0.0252 10 C7 3.2526 -2.0981 1.1407 C.3 1 noname -0.0262 11 C8 1.2323 -0.5815 1.3016 C.2 1 noname -0.0523 12 C9 3.5191 -1.4792 -1.1899 C.3 1 noname -0.0566 13 C10 1.4307 1.9622 1.1793 C.3 1 noname -0.0420 14 C11 1.8923 -1.7499 1.4956 C.2 1 noname -0.0652 15 C12 -0.1089 2.0749 1.2963 C.3 1 noname 0.0111 16 C13 -0.0922 -0.4621 1.8056 C.2 1 noname -0.0595 17 C14 -0.7571 0.8230 1.7664 C.2 1 noname -0.0364 18 C15 -0.7771 -1.5784 2.4191 C.2 1 noname -0.0419 19 C16 7.5352 -1.8969 0.1371 C.2 1 noname 0.1410 20 C17 -2.0818 0.9837 2.2655 C.2 1 noname -0.0334 21 C18 -2.0819 -1.4123 2.9387 C.2 1 noname -0.0376 22 C19 -2.7213 -0.1445 2.8538 C.2 1 noname -0.0034 23 C20 8.1836 -0.8257 0.8880 C.3 1 noname 0.0337 24 C21 8.9295 -1.4205 2.0841 C.3 1 noname -0.0442 25 C22 9.6089 -0.2979 2.8709 C.3 1 noname -0.0556 26 C23 10.3549 -0.8927 4.0671 C.3 1 noname -0.0654 27 H1 3.6789 0.5924 1.8005 H 1 noname 0.0315 28 H2 1.6136 0.5582 -0.4382 H 1 noname 0.0355 29 H3 5.6325 -0.8588 1.6257 H 1 noname 0.0615 30 H4 4.1182 1.5028 -1.0260 H 1 noname 0.0271 31 H5 4.5311 2.3394 0.4709 H 1 noname 0.0271 32 H6 6.1579 0.4775 -0.9984 H 1 noname 0.0293 33 H7 6.5165 0.9994 0.6787 H 1 noname 0.0293 34 H8 3.2562 -3.0445 0.5999 H 1 noname 0.0316 35 H9 3.7976 -2.2582 2.0709 H 1 noname 0.0316 36 H10 3.8964 -2.4881 -1.3569 H 1 noname 0.0237 37 H11 2.4350 -1.4734 -1.3031 H 1 noname 0.0237 38 H12 3.9640 -0.7999 -1.9170 H 1 noname 0.0237 39 H13 1.8057 2.7599 0.5381 H 1 noname 0.0276 40 H14 1.8261 2.0370 2.1923 H 1 noname 0.0276 41 H15 1.3721 -2.4643 1.9418 H 1 noname 0.0579 42 H16 -0.5267 2.3600 0.3307 H 1 noname 0.0316 43 H17 -0.4011 2.9090 1.9343 H 1 noname 0.0316 44 H18 -0.3181 -2.4874 2.4770 H 1 noname 0.0630 45 H19 -2.5594 1.8828 2.2031 H 1 noname 0.0653 46 H20 -2.5632 -2.1997 3.3733 H 1 noname 0.0650 47 H21 7.4297 -0.1229 1.2428 H 1 noname 0.0372 48 H22 8.8901 -0.3050 0.2416 H 1 noname 0.0372 49 H23 8.2230 -1.9412 2.7305 H 1 noname 0.0272 50 H24 9.6834 -2.1232 1.7293 H 1 noname 0.0272 51 H25 -4.2737 0.9161 3.2143 H 1 noname 0.2181 52 H26 8.8551 0.4049 3.2258 H 1 noname 0.0264 53 H27 10.3154 0.2228 2.2245 H 1 noname 0.0264 54 H28 10.8389 -0.0929 4.6276 H 1 noname 0.0230 55 H29 9.6484 -1.4134 4.7135 H 1 noname 0.0230 56 H30 11.1087 -1.5954 3.7122 H 1 noname 0.0230 @BOND 1 7 1 1 2 1 19 1 3 2 19 2 4 3 22 1 5 3 51 1 6 4 5 1 7 4 7 1 8 4 10 1 9 4 12 1 10 5 6 1 11 5 8 1 12 5 27 1 13 6 11 1 14 6 13 1 15 6 28 1 16 7 9 1 17 7 29 1 18 8 9 1 19 8 30 1 20 8 31 1 21 9 32 1 22 9 33 1 23 10 14 1 24 10 34 1 25 10 35 1 26 11 14 2 27 11 16 1 28 12 36 1 29 12 37 1 30 12 38 1 31 13 15 1 32 13 39 1 33 13 40 1 34 14 41 1 35 15 17 1 36 15 42 1 37 15 43 1 38 16 17 2 39 16 18 1 40 17 20 1 41 18 21 2 42 18 44 1 43 19 23 1 44 20 22 2 45 20 45 1 46 21 22 1 47 21 46 1 48 23 24 1 49 23 47 1 50 23 48 1 51 24 25 1 52 24 49 1 53 24 50 1 54 25 26 1 55 25 52 1 56 25 53 1 57 26 54 1 58 26 55 1 59 26 56 1 @SUBSTRUCTURE 1 noname 1