@MOLECULE 2-[3-(2,3-dihydroxy-3-methylbutoxy)-2-hydroxy-5-methylbenzoyl]-6-hydroxy-3-(3-methyl-2-buten-1-yl)benzaldehyde 62 63 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C -4.8387 0.2465 -1.2648 C.ar 1 UNL1 -0.0655 2 C -5.5205 -0.6721 -0.4752 C.ar 1 UNL1 -0.3063 3 C -4.7799 -1.5964 0.2661 C.ar 1 UNL1 0.3112 4 C -3.3808 -1.6172 0.2389 C.ar 1 UNL1 -0.2424 5 C -2.7266 -0.6788 -0.5615 C.ar 1 UNL1 -0.0221 6 C -3.4396 0.2518 -1.3187 C.ar 1 UNL1 -0.0364 7 O -5.3639 -2.5256 1.0618 O.3 1 UNL1 -0.4751 8 C -2.6146 -2.6077 1.0234 C.2 1 UNL1 0.3610 9 O -1.4063 -2.6192 0.9815 O.2 1 UNL1 -0.4231 10 C -1.2314 -0.6839 -0.6141 C.2 1 UNL1 0.5354 11 C -0.4964 0.0777 0.4067 C.ar 1 UNL1 -0.2328 12 O -0.6737 -1.2472 -1.5388 O.2 1 UNL1 -0.4900 13 C -2.7266 1.2566 -2.1744 C.3 1 UNL1 -0.2735 14 C -2.1869 2.3626 -1.3242 C.2 1 UNL1 -0.2526 15 C -0.9359 2.8385 -1.3909 C.2 1 UNL1 0.0804 16 C -0.4774 3.9186 -0.4667 C.3 1 UNL1 -0.4636 17 C 0.0950 2.3313 -2.3430 C.3 1 UNL1 -0.4625 18 C -1.1810 0.7211 1.4484 C.ar 1 UNL1 -0.1289 19 C -0.4953 1.4856 2.3804 C.ar 1 UNL1 0.0127 20 C 0.8962 1.6256 2.2831 C.ar 1 UNL1 -0.1990 21 C 1.5943 0.9891 1.2631 C.ar 1 UNL1 0.1382 22 C 0.8957 0.1947 0.3247 C.ar 1 UNL1 0.2433 23 C -1.2255 2.1637 3.4890 C.3 1 UNL1 -0.4414 24 O 1.6206 -0.4083 -0.6375 O.3 1 UNL1 -0.4937 25 O 2.9331 1.2215 1.3128 O.3 1 UNL1 -0.3360 26 C 3.7498 0.8368 0.2127 C.3 1 UNL1 -0.0852 27 C 4.1909 -0.6157 0.4040 C.3 1 UNL1 0.0569 28 C 4.9399 -1.2007 -0.8273 C.3 1 UNL1 0.3333 29 O 5.1495 -0.6621 1.4526 O.3 1 UNL1 -0.5846 30 O 5.4054 -2.4904 -0.4749 O.3 1 UNL1 -0.5671 31 C 3.9819 -1.4511 -1.9910 C.3 1 UNL1 -0.4737 32 C 6.1370 -0.3358 -1.2249 C.3 1 UNL1 -0.5069 33 H -5.4021 0.9743 -1.8514 H 1 UNL1 0.1580 34 H -6.6047 -0.6720 -0.4390 H 1 UNL1 0.1630 35 H -6.3514 -2.4840 1.0316 H 1 UNL1 0.3375 36 H -3.1716 -3.3243 1.6388 H 1 UNL1 0.1363 37 H -3.4051 1.6824 -2.9461 H 1 UNL1 0.1557 38 H -1.9245 0.7540 -2.7619 H 1 UNL1 0.1706 39 H -2.9044 2.7675 -0.6139 H 1 UNL1 0.1502 40 H -1.3018 4.3925 0.0804 H 1 UNL1 0.1507 41 H 0.0580 4.7145 -0.9997 H 1 UNL1 0.1531 42 H 0.2122 3.5068 0.2897 H 1 UNL1 0.1688 43 H 0.2782 1.2528 -2.2021 H 1 UNL1 0.1707 44 H 1.0647 2.8315 -2.2245 H 1 UNL1 0.1536 45 H -0.2172 2.4757 -3.3866 H 1 UNL1 0.1560 46 H -2.2643 0.6236 1.5198 H 1 UNL1 0.1612 47 H 1.4412 2.2311 3.0064 H 1 UNL1 0.1732 48 H -2.3116 2.1866 3.3279 H 1 UNL1 0.1527 49 H -0.8988 3.2049 3.6182 H 1 UNL1 0.1545 50 H -1.0512 1.6468 4.4455 H 1 UNL1 0.1615 51 H 1.0223 -0.9978 -1.2140 H 1 UNL1 0.3804 52 H 4.6022 1.5378 0.3346 H 1 UNL1 0.1544 53 H 3.2598 1.0274 -0.7549 H 1 UNL1 0.1536 54 H 3.3381 -1.2742 0.6897 H 1 UNL1 0.1594 55 H 4.7566 -0.3043 2.2741 H 1 UNL1 0.3322 56 H 5.8716 -2.4568 0.3878 H 1 UNL1 0.3338 57 H 3.1886 -2.1528 -1.6956 H 1 UNL1 0.1690 58 H 4.5128 -1.9154 -2.8318 H 1 UNL1 0.1602 59 H 3.5110 -0.5307 -2.3448 H 1 UNL1 0.1497 60 H 6.7554 -0.0963 -0.3498 H 1 UNL1 0.1644 61 H 5.8310 0.6023 -1.6927 H 1 UNL1 0.1447 62 H 6.7763 -0.8748 -1.9354 H 1 UNL1 0.1613 @BOND 1 45 17 1 2 37 13 1 3 58 31 1 4 38 13 1 5 59 31 1 6 17 44 1 7 17 43 1 8 17 15 1 9 13 14 1 10 13 6 1 11 31 57 1 12 31 28 1 13 62 32 1 14 33 1 1 15 61 32 1 16 12 10 2 17 15 14 2 18 15 16 1 19 14 39 1 20 6 1 ar 21 6 5 ar 22 1 2 ar 23 32 28 1 24 32 60 1 25 51 24 1 26 41 16 1 27 28 30 1 28 28 27 1 29 53 26 1 30 24 22 1 31 10 5 1 32 10 11 1 33 5 4 ar 34 2 34 1 35 2 3 ar 36 30 56 1 37 16 40 1 38 16 42 1 39 26 52 1 40 26 27 1 41 26 25 1 42 4 3 ar 43 4 8 1 44 3 7 1 45 22 11 ar 46 22 21 ar 47 27 54 1 48 27 29 1 49 11 18 ar 50 9 8 2 51 8 36 1 52 35 7 1 53 21 25 1 54 21 20 ar 55 18 46 1 56 18 19 ar 57 29 55 1 58 20 19 ar 59 20 47 1 60 19 23 1 61 48 23 1 62 23 49 1 63 23 50 1