@MOLECULE rhoifolin 71 75 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O -3.5197 -0.8638 0.7338 O.3 1 UNL1 -0.4656 2 O -0.5544 -1.9194 -0.9522 O.3 1 UNL1 -0.4447 3 O -5.0368 0.4184 -0.4872 O.3 1 UNL1 -0.4482 4 O -4.3637 -3.2428 -0.8230 O.3 1 UNL1 -0.5468 5 O -1.3197 0.1854 -0.7519 O.3 1 UNL1 -0.3391 6 O -2.1619 -5.1734 -0.7192 O.3 1 UNL1 -0.5360 7 O -6.6616 0.4230 1.8335 O.3 1 UNL1 -0.5382 8 O -4.9224 1.9922 3.3288 O.3 1 UNL1 -0.5205 9 O -3.7221 3.4381 1.0848 O.3 1 UNL1 -0.5152 10 O 1.7298 -3.6733 -0.9542 O.3 1 UNL1 -0.5374 11 O 3.3666 0.4114 0.0114 O.2 1 UNL1 -0.2819 12 O 0.9276 4.0069 -2.0533 O.3 1 UNL1 -0.4510 13 O 3.5380 4.1464 -1.6151 O.2 1 UNL1 -0.5333 14 O 8.6077 -1.9599 2.2074 O.3 1 UNL1 -0.4622 15 C -2.8913 -1.4877 -0.3674 C.3 1 UNL1 0.0450 16 C -3.0997 -3.0085 -0.2383 C.3 1 UNL1 0.0513 17 C -2.0265 -3.8053 -1.0038 C.3 1 UNL1 0.0326 18 C -4.8739 -0.5156 0.5351 C.3 1 UNL1 0.2730 19 C -5.2924 0.1024 1.8865 C.3 1 UNL1 0.0298 20 C -1.4055 -1.1048 -0.1721 C.3 1 UNL1 0.2854 21 C -0.6219 -3.2989 -0.6386 C.3 1 UNL1 0.0124 22 C -4.4743 1.3829 2.1485 C.3 1 UNL1 0.0523 23 C -4.6002 2.3498 0.9534 C.3 1 UNL1 0.0402 24 C -4.2757 1.6184 -0.3720 C.3 1 UNL1 0.0854 25 C 0.4676 -3.9144 -1.5303 C.3 1 UNL1 -0.0101 26 C -4.6959 2.4380 -1.5823 C.3 1 UNL1 -0.4617 27 C -0.1093 0.7926 -0.8100 C.ar 1 UNL1 0.4067 28 C 1.0802 0.2392 -0.3222 C.ar 1 UNL1 -0.4606 29 C -0.1743 2.0624 -1.3937 C.ar 1 UNL1 -0.4343 30 C 2.2320 1.0084 -0.4585 C.ar 1 UNL1 0.3773 31 C 1.0082 2.7998 -1.4974 C.ar 1 UNL1 0.4659 32 C 2.2415 2.2840 -1.0286 C.ar 1 UNL1 -0.4806 33 C 3.4880 3.0277 -1.1240 C.ar 1 UNL1 0.5537 34 C 4.5517 1.1068 -0.0588 C.ar 1 UNL1 0.3203 35 C 4.6568 2.3386 -0.5925 C.ar 1 UNL1 -0.4325 36 C 5.6035 0.2823 0.5244 C.ar 1 UNL1 -0.1667 37 C 6.6280 0.8881 1.2678 C.ar 1 UNL1 -0.0350 38 C 5.5828 -1.1057 0.3469 C.ar 1 UNL1 -0.0123 39 C 7.6333 0.1165 1.8277 C.ar 1 UNL1 -0.2606 40 C 6.5820 -1.8980 0.9003 C.ar 1 UNL1 -0.3267 41 C 7.5940 -1.2718 1.6336 C.ar 1 UNL1 0.3266 42 H -3.2946 -1.1039 -1.3359 H 1 UNL1 0.1890 43 H -3.1610 -3.3135 0.8316 H 1 UNL1 0.1438 44 H -2.2102 -3.7650 -2.1054 H 1 UNL1 0.1798 45 H -5.4807 -1.3841 0.1948 H 1 UNL1 0.1701 46 H -5.2209 -0.6149 2.7321 H 1 UNL1 0.1711 47 H -1.0715 -1.0811 0.8856 H 1 UNL1 0.1430 48 H -0.3836 -3.4531 0.4369 H 1 UNL1 0.1411 49 H -3.4088 1.1469 2.3740 H 1 UNL1 0.1608 50 H -5.5946 2.8468 0.9358 H 1 UNL1 0.1571 51 H -3.1950 1.3515 -0.4126 H 1 UNL1 0.1469 52 H 0.4380 -3.5035 -2.5567 H 1 UNL1 0.1408 53 H 0.3916 -5.0188 -1.5604 H 1 UNL1 0.1600 54 H -5.7868 2.5266 -1.6543 H 1 UNL1 0.1565 55 H -4.3487 1.9779 -2.5159 H 1 UNL1 0.1591 56 H -4.2779 3.4536 -1.5236 H 1 UNL1 0.1729 57 H -4.4855 -4.2047 -0.9917 H 1 UNL1 0.3347 58 H -1.9466 -5.3778 0.2149 H 1 UNL1 0.3180 59 H -6.8894 0.8301 0.9651 H 1 UNL1 0.3290 60 H -5.9049 2.0654 3.3243 H 1 UNL1 0.3263 61 H -2.7949 3.1352 1.1860 H 1 UNL1 0.3133 62 H 1.9135 -2.7077 -0.9378 H 1 UNL1 0.3246 63 H 1.1266 -0.7439 0.1282 H 1 UNL1 0.1932 64 H -1.1111 2.4649 -1.7690 H 1 UNL1 0.2056 65 H 5.6063 2.8660 -0.6633 H 1 UNL1 0.2041 66 H 1.8516 4.4575 -2.0759 H 1 UNL1 0.3879 67 H 6.6298 1.9718 1.4089 H 1 UNL1 0.1656 68 H 4.7812 -1.5706 -0.2324 H 1 UNL1 0.1642 69 H 8.4406 0.5583 2.4081 H 1 UNL1 0.1829 70 H 6.5730 -2.9745 0.7641 H 1 UNL1 0.1693 71 H 8.5450 -2.9346 2.0486 H 1 UNL1 0.3327 @BOND 1 52 25 1 2 55 26 1 3 44 17 1 4 66 12 1 5 12 31 1 6 64 29 1 7 54 26 1 8 13 33 2 9 26 56 1 10 26 24 1 11 53 25 1 12 25 10 1 13 25 21 1 14 31 29 ar 15 31 32 ar 16 29 27 ar 17 42 15 1 18 33 32 ar 19 33 35 ar 20 32 30 ar 21 17 6 1 22 17 21 1 23 17 16 1 24 57 4 1 25 10 62 1 26 2 21 1 27 2 20 1 28 4 16 1 29 27 5 1 30 27 28 ar 31 5 20 1 32 6 58 1 33 65 35 1 34 21 48 1 35 35 34 ar 36 3 24 1 37 3 18 1 38 30 28 ar 39 30 11 ar 40 51 24 1 41 24 23 1 42 15 16 1 43 15 20 1 44 15 1 1 45 28 63 1 46 16 43 1 47 68 38 1 48 20 47 1 49 34 11 ar 50 34 36 1 51 45 18 1 52 38 36 ar 53 38 40 ar 54 36 37 ar 55 18 1 1 56 18 19 1 57 70 40 1 58 40 41 ar 59 50 23 1 60 23 9 1 61 23 22 1 62 59 7 1 63 9 61 1 64 37 67 1 65 37 39 ar 66 41 39 ar 67 41 14 1 68 39 69 1 69 7 19 1 70 19 22 1 71 19 46 1 72 71 14 1 73 22 49 1 74 22 8 1 75 60 8 1