@MOLECULE 4-{(5r,11ar)-3,11a-di[(2s)-2-butanyl]-4-hydroxy-2-methoxy-5-oxido-1-oxo-1,11a-dihydro-2h-pyrazino[1,2-b][1,4,2]benzodioxazin-9-yl}-4',5,6-trihydroxy-2,3-biphenyldiyl diacetate 88 92 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O -2.2595 0.5997 -0.9541 O.3 1 UNL1 -0.2391 2 O -3.1708 0.0785 1.6995 O.3 1 UNL1 -0.3275 3 O -3.9370 1.9036 0.6377 O.3 1 UNL1 -0.5290 4 O -5.7115 -0.1690 2.1674 O.2 1 UNL1 -0.4139 5 O -6.7760 0.9142 -2.3003 O.3 1 UNL1 -0.0446 6 O -4.1619 1.1228 -2.7977 O.2 1 UNL1 -0.3527 7 O 2.3714 -1.6948 0.4270 O.3 1 UNL1 -0.3744 8 O 2.2838 3.0146 0.9804 O.3 1 UNL1 -0.4074 9 O 4.9516 -1.5926 -0.4139 O.3 1 UNL1 -0.3714 10 O 4.9464 3.1545 0.4654 O.3 1 UNL1 -0.4766 11 O 1.3931 -1.4525 -1.6007 O.2 1 UNL1 -0.4684 12 O 6.0500 -1.8238 1.5509 O.2 1 UNL1 -0.4807 13 O 10.5314 0.8146 -1.0254 O.3 1 UNL1 -0.4704 14 N -4.0333 0.6426 0.6200 N.4 1 UNL1 0.3531 15 N -5.8529 0.3196 -1.4562 N.am 1 UNL1 -0.3513 16 C -3.5190 0.0337 -0.7021 C.3 1 UNL1 0.1613 17 C -3.5099 -1.5117 -0.8529 C.3 1 UNL1 -0.1292 18 C -4.4926 0.6185 -1.7674 C.2 1 UNL1 0.5126 19 C -5.4090 0.1777 0.9047 C.2 1 UNL1 0.1486 20 C -3.1452 -2.2988 0.4125 C.3 1 UNL1 -0.2581 21 C -6.3008 0.1474 -0.1136 C.2 1 UNL1 0.0727 22 C -2.5445 -1.8264 -2.0003 C.3 1 UNL1 -0.4437 23 C -7.7547 -0.1917 0.0776 C.3 1 UNL1 -0.0594 24 C -1.4040 0.5309 0.1244 C.ar 1 UNL1 0.1085 25 C -1.8551 0.3438 1.4396 C.ar 1 UNL1 0.1266 26 C -3.3017 -3.8045 0.1938 C.3 1 UNL1 -0.4358 27 C -8.3787 0.7510 1.1262 C.3 1 UNL1 -0.2596 28 C -7.8670 -1.6616 0.5002 C.3 1 UNL1 -0.4445 29 C -0.0532 0.6855 -0.1533 C.ar 1 UNL1 -0.1556 30 C -0.9600 0.3224 2.5035 C.ar 1 UNL1 -0.1916 31 C 0.8463 0.6289 0.9159 C.ar 1 UNL1 0.0189 32 C -9.9001 0.7852 1.0044 C.3 1 UNL1 -0.4413 33 C 0.4000 0.4597 2.2290 C.ar 1 UNL1 -0.1284 34 C -6.9097 2.3267 -2.1247 C.3 1 UNL1 -0.3217 35 C 2.2817 0.6953 0.6350 C.ar 1 UNL1 -0.0986 36 C 2.9902 -0.4733 0.3227 C.ar 1 UNL1 0.1685 37 C 2.9833 1.9012 0.6657 C.ar 1 UNL1 0.2101 38 C 4.3511 -0.4375 0.0210 C.ar 1 UNL1 0.1494 39 C 4.3669 1.9266 0.3854 C.ar 1 UNL1 0.1363 40 C 5.0660 0.7669 0.0629 C.ar 1 UNL1 -0.1128 41 C 6.5028 0.8011 -0.2073 C.ar 1 UNL1 -0.1099 42 C 1.5325 -2.0819 -0.5912 C.2 1 UNL1 0.6284 43 C 7.4018 0.6754 0.8559 C.ar 1 UNL1 -0.0467 44 C 6.9686 0.9284 -1.5212 C.ar 1 UNL1 -0.0648 45 C 5.8288 -2.2169 0.4403 C.2 1 UNL1 0.6291 46 C 8.7722 0.6854 0.6186 C.ar 1 UNL1 -0.3235 47 C 8.3323 0.9384 -1.7802 C.ar 1 UNL1 -0.2635 48 C 0.8795 -3.3578 -0.1900 C.3 1 UNL1 -0.5186 49 C 9.2139 0.8135 -0.7001 C.ar 1 UNL1 0.3008 50 C 6.4032 -3.3934 -0.2661 C.3 1 UNL1 -0.5123 51 H -4.5426 -1.8368 -1.1554 H 1 UNL1 0.1645 52 H -2.1116 -2.0689 0.7326 H 1 UNL1 0.1485 53 H -3.8015 -1.9976 1.2565 H 1 UNL1 0.1569 54 H -2.7397 -1.2020 -2.8843 H 1 UNL1 0.1664 55 H -2.6279 -2.8701 -2.3185 H 1 UNL1 0.1473 56 H -1.4979 -1.6431 -1.7178 H 1 UNL1 0.1671 57 H -8.3024 -0.0600 -0.8935 H 1 UNL1 0.1654 58 H -3.1233 -4.3543 1.1250 H 1 UNL1 0.1396 59 H -2.5987 -4.1867 -0.5534 H 1 UNL1 0.1402 60 H -4.3134 -4.0592 -0.1430 H 1 UNL1 0.1443 61 H -8.0820 0.4313 2.1449 H 1 UNL1 0.1536 62 H -7.9713 1.7741 1.0072 H 1 UNL1 0.1434 63 H -8.9140 -1.9535 0.6341 H 1 UNL1 0.1448 64 H -7.3498 -1.8504 1.4501 H 1 UNL1 0.1607 65 H -7.4318 -2.3263 -0.2546 H 1 UNL1 0.1481 66 H 0.2925 0.8281 -1.1795 H 1 UNL1 0.1970 67 H -5.1421 0.3409 2.8184 H 1 UNL1 0.3556 68 H -1.3205 0.2000 3.5208 H 1 UNL1 0.1678 69 H -10.3422 1.4354 1.7683 H 1 UNL1 0.1438 70 H -10.3382 -0.2109 1.1324 H 1 UNL1 0.1426 71 H -10.2195 1.1626 0.0265 H 1 UNL1 0.1420 72 H 1.1221 0.4349 3.0448 H 1 UNL1 0.1662 73 H -5.9749 2.8509 -2.3561 H 1 UNL1 0.1647 74 H -7.6725 2.5708 -2.8737 H 1 UNL1 0.1581 75 H -7.2573 2.5815 -1.1206 H 1 UNL1 0.1446 76 H 2.8676 3.8220 0.9344 H 1 UNL1 0.3372 77 H 5.9047 3.1185 0.2029 H 1 UNL1 0.3485 78 H 7.0213 0.5453 1.8736 H 1 UNL1 0.1758 79 H 6.2543 1.0094 -2.3431 H 1 UNL1 0.1665 80 H 9.4748 0.5832 1.4383 H 1 UNL1 0.1655 81 H 8.7226 1.0343 -2.7901 H 1 UNL1 0.1787 82 H -0.2190 -3.2588 -0.2400 H 1 UNL1 0.1902 83 H 1.1698 -4.1751 -0.8677 H 1 UNL1 0.1838 84 H 1.1385 -3.6661 0.8361 H 1 UNL1 0.1890 85 H 5.8641 -3.6380 -1.1957 H 1 UNL1 0.1888 86 H 6.3883 -4.2827 0.3834 H 1 UNL1 0.1860 87 H 7.4545 -3.1994 -0.5389 H 1 UNL1 0.1896 88 H 11.1132 0.7398 -0.2302 H 1 UNL1 0.3289 @BOND 1 54 22 1 2 74 34 1 3 6 18 2 4 81 47 1 5 73 34 1 6 79 44 1 7 55 22 1 8 5 34 1 9 5 15 1 10 34 75 1 11 22 56 1 12 22 17 1 13 47 44 ar 14 47 49 ar 15 18 15 am 16 18 16 1 17 11 42 2 18 44 41 ar 19 15 21 1 20 85 50 1 21 66 29 1 22 51 17 1 23 13 49 1 24 13 88 1 25 1 16 1 26 1 24 1 27 57 23 1 28 83 48 1 29 17 16 1 30 17 20 1 31 16 14 1 32 49 46 ar 33 42 48 1 34 42 7 1 35 59 26 1 36 87 50 1 37 9 38 1 38 9 45 1 39 50 86 1 40 50 45 1 41 65 28 1 42 82 48 1 43 41 40 1 44 41 43 ar 45 48 84 1 46 29 24 ar 47 29 31 ar 48 60 26 1 49 21 23 1 50 21 19 2 51 38 40 ar 52 38 36 ar 53 71 32 1 54 40 39 ar 55 23 28 1 56 23 27 1 57 24 25 ar 58 26 20 1 59 26 58 1 60 77 10 1 61 36 7 1 62 36 35 ar 63 39 10 1 64 39 37 ar 65 20 52 1 66 20 53 1 67 45 12 2 68 28 63 1 69 28 64 1 70 46 43 ar 71 46 80 1 72 14 3 1 73 14 19 1 74 14 2 1 75 35 37 ar 76 35 31 1 77 37 8 1 78 43 78 1 79 19 4 1 80 31 33 ar 81 76 8 1 82 32 27 1 83 32 70 1 84 32 69 1 85 62 27 1 86 27 61 1 87 25 2 1 88 25 30 ar 89 4 67 1 90 33 30 ar 91 33 72 1 92 30 68 1