@MOLECULE 91810503 54 57 1 SMALL USER_CHARGES @ATOM 1 O1 2.7456 4.8969 0.4362 O.3 1 noname -0.3813 2 O2 -2.0023 3.2178 1.0026 O.2 1 noname -0.2977 3 O3 2.8069 4.2190 3.1712 O.2 1 noname -0.2781 4 O4 -5.7591 0.5943 -3.6017 O.2 1 noname -0.3014 5 O5 4.6460 1.7470 3.0427 O.3 1 noname -0.3883 6 C1 1.6503 2.5607 -0.9780 C.3 1 noname -0.0287 7 C2 1.6378 2.6521 0.5969 C.3 1 noname 0.0135 8 C3 0.3663 1.8117 -1.5429 C.3 1 noname -0.0273 9 C4 -0.9585 2.6433 -1.1545 C.3 1 noname 0.0298 10 C5 -2.3735 1.9489 -1.6296 C.3 1 noname -0.0009 11 C6 2.9271 3.5240 0.8395 C.3 1 noname 0.1312 12 C7 3.1263 2.1871 -1.2795 C.3 1 noname -0.0463 13 C8 0.3972 3.4662 1.0578 C.3 1 noname 0.0152 14 C9 0.3803 1.5226 -3.0688 C.3 1 noname -0.0491 15 C10 -2.1213 0.6866 -2.5892 C.3 1 noname -0.0246 16 C11 3.9437 2.9189 -0.1677 C.3 1 noname -0.0160 17 C12 -0.9310 3.1217 0.3659 C.2 1 noname 0.1360 18 C13 -0.8986 0.7994 -3.5691 C.3 1 noname -0.0489 19 C14 1.5855 1.2582 1.3577 C.3 1 noname -0.0557 20 C15 -3.2937 1.5429 -0.4260 C.3 1 noname -0.0551 21 C16 -3.3330 0.1757 -3.4581 C.3 1 noname 0.0138 22 C17 -3.3427 2.8627 -2.3284 C.2 1 noname -0.0438 23 C18 3.4829 3.6469 2.2890 C.2 1 noname 0.1742 24 C19 -4.6081 1.0469 -3.4206 C.2 1 noname 0.0920 25 C20 -4.3316 2.4366 -3.1548 C.2 1 noname 0.0175 26 C21 4.7936 3.0939 2.6177 C.3 1 noname 0.1047 27 H1 1.5684 3.5597 -1.4348 H 1 noname 0.0312 28 H2 0.3395 0.8172 -1.0933 H 1 noname 0.0313 29 H3 -0.8281 3.6036 -1.6922 H 1 noname 0.0394 30 H4 3.2567 1.1098 -1.1768 H 1 noname 0.0271 31 H5 3.4372 2.4641 -2.2869 H 1 noname 0.0271 32 H6 0.2802 3.3702 2.1372 H 1 noname 0.0353 33 H7 0.6288 4.4884 0.7585 H 1 noname 0.0353 34 H8 0.5061 2.4576 -3.6147 H 1 noname 0.0270 35 H9 1.2572 0.9278 -3.3247 H 1 noname 0.0270 36 H10 -1.8816 -0.1653 -1.9592 H 1 noname 0.0316 37 H11 4.5312 3.7199 -0.6164 H 1 noname 0.0301 38 H12 4.6019 2.1910 0.3068 H 1 noname 0.0301 39 H13 -1.2253 1.2469 -4.5078 H 1 noname 0.0270 40 H14 -0.6285 -0.2321 -3.7952 H 1 noname 0.0270 41 H15 1.5806 1.4315 2.4338 H 1 noname 0.0237 42 H16 0.6806 0.7220 1.0718 H 1 noname 0.0237 43 H17 2.4595 0.6648 1.0892 H 1 noname 0.0237 44 H18 -4.2101 1.0910 -0.8056 H 1 noname 0.0239 45 H19 -3.5406 2.4296 0.1579 H 1 noname 0.0239 46 H20 -2.7698 0.8259 0.2061 H 1 noname 0.0239 47 H21 -3.5821 -0.8455 -3.1693 H 1 noname 0.0353 48 H22 -3.0148 -0.0445 -4.4771 H 1 noname 0.0353 49 H23 -3.2537 3.8368 -2.1759 H 1 noname 0.0583 50 H24 3.5703 5.3987 0.6051 H 1 noname 0.2114 51 H25 -4.8945 3.1185 -3.6001 H 1 noname 0.0656 52 H26 5.2450 3.6801 3.4181 H 1 noname 0.0647 53 H27 5.4339 3.1286 1.7363 H 1 noname 0.0647 54 H28 5.5257 1.3758 3.2633 H 1 noname 0.2106 @BOND 1 11 1 1 2 1 50 1 3 2 17 2 4 3 23 2 5 4 24 2 6 5 26 1 7 5 54 1 8 6 7 1 9 6 8 1 10 6 12 1 11 6 27 1 12 7 11 1 13 7 13 1 14 7 19 1 15 8 9 1 16 8 14 1 17 8 28 1 18 9 10 1 19 9 17 1 20 9 29 1 21 10 15 1 22 10 20 1 23 10 22 1 24 11 16 1 25 11 23 1 26 12 16 1 27 12 30 1 28 12 31 1 29 13 17 1 30 13 32 1 31 13 33 1 32 14 18 1 33 14 34 1 34 14 35 1 35 15 18 1 36 15 21 1 37 15 36 1 38 16 37 1 39 16 38 1 40 18 39 1 41 18 40 1 42 19 41 1 43 19 42 1 44 19 43 1 45 20 44 1 46 20 45 1 47 20 46 1 48 21 24 1 49 21 47 1 50 21 48 1 51 22 25 2 52 22 49 1 53 23 26 1 54 24 25 1 55 25 51 1 56 26 52 1 57 26 53 1 @SUBSTRUCTURE 1 noname 1