@MOLECULE oryzanol a 102 107 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C 1.9052 0.1747 -0.1344 C.3 1 UNL1 0.0036 2 C 0.3698 0.0962 -0.2724 C.3 1 UNL1 -0.0236 3 C 4.1177 -0.8894 -0.7944 C.3 1 UNL1 0.0568 4 C 4.7777 0.3272 -0.0559 C.3 1 UNL1 0.0651 5 C 2.7169 -1.1204 -0.2049 C.3 1 UNL1 -0.1252 6 C -0.2825 -1.2111 -0.6975 C.3 1 UNL1 -0.1203 7 C 6.2683 0.1846 -0.4903 C.3 1 UNL1 -0.1421 8 C -2.4974 -0.0845 -0.7409 C.3 1 UNL1 0.1111 9 C 7.3268 0.9271 0.3481 C.3 1 UNL1 -0.0905 10 C -9.6390 0.8479 -0.2841 C.ar 1 UNL1 -0.2143 11 C -9.8924 -1.0691 1.7623 C.ar 1 UNL1 -0.2104 12 C -8.6822 -0.9143 1.0860 C.ar 1 UNL1 -0.1222 13 C 9.8418 0.9421 0.7666 C.3 1 UNL1 -0.2637 14 C 8.7272 0.6796 -0.2574 C.3 1 UNL1 -0.2867 15 C 4.0530 -0.6938 -2.3200 C.3 1 UNL1 -0.4576 16 C 4.6624 0.2176 1.4742 C.3 1 UNL1 -0.4641 17 C -2.4167 -2.5778 -0.7489 C.3 1 UNL1 -0.4680 18 C -1.8276 -1.3578 1.3494 C.3 1 UNL1 -0.4512 19 C 12.2425 0.2774 2.4162 C.3 1 UNL1 -0.4532 20 C 13.5859 0.0500 0.2887 C.3 1 UNL1 -0.4546 21 C 7.0561 2.4365 0.3806 C.3 1 UNL1 -0.4529 22 C -12.0033 2.2674 -0.9605 C.3 1 UNL1 -0.1851 23 H -12.8330 0.1648 1.7918 H 1 UNL1 0.3390 24 C -10.8398 0.7047 0.3894 C.ar 1 UNL1 0.1011 25 C -10.9675 -0.2581 1.4181 C.ar 1 UNL1 0.2121 26 C -8.5488 0.0373 0.0748 C.ar 1 UNL1 -0.0497 27 O -4.7737 0.6604 -1.9764 O.2 1 UNL1 -0.5261 28 C 1.0033 0.2916 1.0879 C.3 1 UNL1 -0.3795 29 C 2.5480 1.4451 -0.6670 C.3 1 UNL1 -0.2646 30 C -0.3960 1.2745 -0.8511 C.3 1 UNL1 -0.2682 31 C 4.0756 1.6093 -0.5072 C.3 1 UNL1 -0.2898 32 C 5.1187 -2.0342 -0.5089 C.3 1 UNL1 -0.2975 33 C 1.9656 -2.2433 -0.9366 C.3 1 UNL1 -0.2805 34 C 0.5758 -2.4249 -0.3192 C.3 1 UNL1 -0.2767 35 C 6.5028 -1.3537 -0.4667 C.3 1 UNL1 -0.2747 36 C -1.8490 1.2479 -0.3644 C.3 1 UNL1 -0.3125 37 O -12.1165 -0.4427 2.1129 O.3 1 UNL1 -0.4474 38 C -4.8599 0.2539 -0.8421 C.2 1 UNL1 0.6084 39 C 12.2658 0.3417 0.9245 C.2 1 UNL1 0.0365 40 O -3.7870 -0.1244 -0.1102 O.3 1 UNL1 -0.4335 41 O -11.9762 1.4333 0.1892 O.3 1 UNL1 -0.3433 42 C -6.0862 0.0745 -0.0518 C.2 1 UNL1 -0.2892 43 C -7.2851 0.2122 -0.6355 C.2 1 UNL1 -0.0328 44 C 11.1855 0.6381 0.1895 C.2 1 UNL1 -0.2260 45 C -1.7424 -1.3197 -0.1769 C.3 1 UNL1 0.0648 46 H 2.8608 -1.4760 0.8526 H 1 UNL1 0.1441 47 H 7.3089 0.5311 1.3903 H 1 UNL1 0.1358 48 H 6.3589 0.5502 -1.5394 H 1 UNL1 0.1333 49 H -0.3386 -1.1919 -1.8212 H 1 UNL1 0.1425 50 H 0.9834 -0.5142 1.8142 H 1 UNL1 0.1570 51 H 0.8941 1.2436 1.5951 H 1 UNL1 0.1552 52 H 2.2981 1.5198 -1.7473 H 1 UNL1 0.1408 53 H 2.0673 2.3252 -0.1915 H 1 UNL1 0.1371 54 H -2.6193 -0.1712 -1.8446 H 1 UNL1 0.1447 55 H 0.0629 2.2396 -0.5635 H 1 UNL1 0.1436 56 H -0.3575 1.2435 -1.9577 H 1 UNL1 0.1446 57 H 4.2785 2.4241 0.2130 H 1 UNL1 0.1372 58 H 4.5038 1.9557 -1.4665 H 1 UNL1 0.1361 59 H 4.8936 -2.5298 0.4484 H 1 UNL1 0.1346 60 H 5.0753 -2.8213 -1.2746 H 1 UNL1 0.1349 61 H 1.8704 -2.0143 -2.0140 H 1 UNL1 0.1455 62 H 2.5449 -3.1817 -0.8726 H 1 UNL1 0.1342 63 H 0.6441 -2.5367 0.7771 H 1 UNL1 0.1413 64 H 0.1127 -3.3559 -0.6923 H 1 UNL1 0.1377 65 H 7.1182 -1.6631 -1.3249 H 1 UNL1 0.1301 66 H 7.0533 -1.6544 0.4388 H 1 UNL1 0.1363 67 H -5.9487 -0.1698 1.0009 H 1 UNL1 0.1849 68 H -7.3660 0.4781 -1.6986 H 1 UNL1 0.1706 69 H -2.4239 2.0833 -0.8069 H 1 UNL1 0.1508 70 H -1.8920 1.3960 0.7318 H 1 UNL1 0.1566 71 H -9.5233 1.5845 -1.0753 H 1 UNL1 0.1680 72 H 11.2412 0.6824 -0.8957 H 1 UNL1 0.1469 73 H -10.0078 -1.8099 2.5518 H 1 UNL1 0.1790 74 H 3.2661 0.0087 -2.6101 H 1 UNL1 0.1499 75 H 4.9986 -0.3168 -2.7213 H 1 UNL1 0.1446 76 H 3.8447 -1.6410 -2.8289 H 1 UNL1 0.1406 77 H 3.6219 0.3154 1.8066 H 1 UNL1 0.1542 78 H 5.0485 -0.7369 1.8426 H 1 UNL1 0.1447 79 H 5.2244 1.0147 1.9718 H 1 UNL1 0.1442 80 H -7.8386 -1.5527 1.3502 H 1 UNL1 0.1644 81 H -2.0030 -3.4907 -0.3090 H 1 UNL1 0.1468 82 H -3.4919 -2.5749 -0.5304 H 1 UNL1 0.1551 83 H -2.2996 -2.6474 -1.8348 H 1 UNL1 0.1441 84 H -1.3843 -0.4619 1.7991 H 1 UNL1 0.1540 85 H -2.8716 -1.4056 1.6840 H 1 UNL1 0.1541 86 H -1.3072 -2.2280 1.7601 H 1 UNL1 0.1403 87 H 9.8138 2.0004 1.1011 H 1 UNL1 0.1448 88 H 9.6570 0.3377 1.6783 H 1 UNL1 0.1421 89 H 8.8156 -0.3614 -0.6193 H 1 UNL1 0.1414 90 H 8.8684 1.3179 -1.1483 H 1 UNL1 0.1387 91 H 11.5727 -0.5215 2.7674 H 1 UNL1 0.1559 92 H 13.2313 0.0817 2.8484 H 1 UNL1 0.1485 93 H 11.8813 1.2203 2.8514 H 1 UNL1 0.1547 94 H 13.5476 0.0860 -0.8077 H 1 UNL1 0.1500 95 H 14.3475 0.7746 0.6096 H 1 UNL1 0.1541 96 H 13.9459 -0.9507 0.5666 H 1 UNL1 0.1540 97 H 6.9190 2.8404 -0.6278 H 1 UNL1 0.1426 98 H 6.1560 2.6720 0.9580 H 1 UNL1 0.1435 99 H 7.8882 2.9789 0.8427 H 1 UNL1 0.1420 100 H -11.2888 3.0903 -0.8534 H 1 UNL1 0.1369 101 H -11.8199 1.6909 -1.8727 H 1 UNL1 0.1367 102 H -13.0340 2.6483 -0.9450 H 1 UNL1 0.1526 @BOND 1 76 15 1 2 75 15 1 3 74 15 1 4 15 3 1 5 61 33 1 6 27 38 2 7 56 30 1 8 101 22 1 9 54 8 1 10 83 17 1 11 49 6 1 12 52 29 1 13 68 43 1 14 48 7 1 15 58 31 1 16 65 35 1 17 60 32 1 18 90 14 1 19 71 10 1 20 22 102 1 21 22 100 1 22 22 41 1 23 33 62 1 24 33 34 1 25 33 5 1 26 72 44 1 27 30 55 1 28 30 36 1 29 30 2 1 30 38 40 1 31 38 42 1 32 94 20 1 33 69 36 1 34 3 32 1 35 3 5 1 36 3 4 1 37 17 82 1 38 17 81 1 39 17 45 1 40 8 36 1 41 8 45 1 42 8 40 1 43 6 34 1 44 6 2 1 45 6 45 1 46 64 34 1 47 29 31 1 48 29 53 1 49 29 1 1 50 43 42 2 51 43 26 1 52 97 21 1 53 89 14 1 54 32 35 1 55 32 59 1 56 31 4 1 57 31 57 1 58 7 35 1 59 7 4 1 60 7 9 1 61 35 66 1 62 36 70 1 63 34 63 1 64 10 26 ar 65 10 24 ar 66 2 1 1 67 2 28 1 68 14 9 1 69 14 13 1 70 5 1 1 71 5 46 1 72 45 18 1 73 1 28 1 74 4 16 1 75 42 67 1 76 26 12 ar 77 41 24 1 78 44 13 1 79 44 39 2 80 20 96 1 81 20 95 1 82 20 39 1 83 9 21 1 84 9 47 1 85 21 99 1 86 21 98 1 87 24 25 ar 88 13 87 1 89 13 88 1 90 39 19 1 91 12 80 1 92 12 11 ar 93 28 51 1 94 28 50 1 95 18 85 1 96 18 86 1 97 18 84 1 98 25 11 ar 99 25 37 1 100 16 77 1 101 16 78 1 102 16 79 1 103 11 73 1 104 23 37 1 105 19 91 1 106 19 92 1 107 19 93 1