@MOLECULE (3beta,4beta,5xi,9xi,14xi,15alpha,16beta)-4,14,15,16,20-pentahydroxy-4,9-epoxycevan-3-yl (2z)-2-methyl-2-butenoate 90 96 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C 0.8869 -0.3489 0.0947 C.3 1 UNL1 0.2644 2 C -0.8014 -1.9445 0.6832 C.3 1 UNL1 0.2518 3 C 3.1517 -0.9082 0.3524 C.3 1 UNL1 0.4671 4 C 0.1378 -1.5742 -0.4817 C.3 1 UNL1 -0.2315 5 C -3.6396 -1.1476 0.3368 C.3 1 UNL1 -0.2417 6 C 1.7224 0.3608 -1.0018 C.3 1 UNL1 0.0190 7 C -4.8814 -0.5468 -0.3715 C.3 1 UNL1 0.3032 8 C -1.3067 -0.5651 1.2036 C.3 1 UNL1 -0.1692 9 C -1.8845 -2.9762 0.3365 C.3 1 UNL1 0.0941 10 C -2.5537 -0.0700 0.4537 C.3 1 UNL1 -0.1172 11 C -3.0847 -2.3682 -0.4174 C.3 1 UNL1 0.1437 12 C 2.8192 -0.7438 -1.1505 C.3 1 UNL1 -0.1989 13 C -5.3987 0.7095 0.4129 C.3 1 UNL1 -0.0259 14 C 3.9896 0.2726 0.8960 C.3 1 UNL1 0.0846 15 C -5.8728 3.6340 0.2845 C.3 1 UNL1 -0.0873 16 C -5.9814 -1.5870 -0.5681 C.3 1 UNL1 -0.4898 17 C 0.9574 0.6682 -2.2785 C.3 1 UNL1 -0.4584 18 C 6.7878 0.5007 -1.9963 C.3 1 UNL1 -0.4236 19 C 8.8251 2.2328 0.8137 C.3 1 UNL1 -0.4627 20 C -5.4825 4.0550 -1.1341 C.3 1 UNL1 -0.4444 21 H 0.7766 -2.0731 1.8713 H 1 UNL1 0.3611 22 H 3.1080 -2.8049 0.8643 H 1 UNL1 0.3398 23 H -4.1181 0.7646 -1.6459 H 1 UNL1 0.3520 24 H -1.7859 -3.6045 2.2080 H 1 UNL1 0.3461 25 H -3.2049 -1.3287 -2.0747 H 1 UNL1 0.3581 26 O 6.1937 1.6488 1.4379 O.2 1 UNL1 -0.5275 27 C -0.1216 0.4070 0.9603 C.3 1 UNL1 -0.3290 28 C -3.1320 1.1504 1.2016 C.3 1 UNL1 -0.1406 29 C -4.6761 2.9976 1.0219 C.3 1 UNL1 -0.1243 30 C -6.6196 1.3040 -0.3157 C.3 1 UNL1 -0.2827 31 C -7.0443 2.6428 0.2875 C.3 1 UNL1 -0.2827 32 O -0.0634 -2.5643 1.7210 O.3 1 UNL1 -0.6142 33 O 3.7719 -2.0948 0.7001 O.3 1 UNL1 -0.5494 34 O -4.5153 -0.1403 -1.6840 O.3 1 UNL1 -0.5962 35 O -2.4725 -3.5149 1.5083 O.3 1 UNL1 -0.5674 36 O -2.6096 -2.0288 -1.7024 O.3 1 UNL1 -0.5993 37 C 6.1506 1.1046 0.3604 C.2 1 UNL1 0.6156 38 C 7.1800 1.1071 -0.6942 C.2 1 UNL1 -0.1416 39 O 5.0686 0.3838 -0.0339 O.3 1 UNL1 -0.4249 40 C 8.3985 1.6253 -0.4690 C.2 1 UNL1 -0.0411 41 C 1.1141 -2.6554 -0.9303 C.3 1 UNL1 -0.2601 42 C 2.3777 1.6667 -0.4990 C.3 1 UNL1 -0.2840 43 C 2.2795 -2.0511 -1.7396 C.3 1 UNL1 -0.2722 44 C 3.1256 1.5345 0.8359 C.3 1 UNL1 -0.3100 45 N -4.2818 1.6936 0.4313 N.3 1 UNL1 -0.4490 46 O 1.8851 -0.8365 1.0218 O.3 1 UNL1 -0.5276 47 H -0.4958 -1.2652 -1.3523 H 1 UNL1 0.1888 48 H -5.6995 0.3984 1.4426 H 1 UNL1 0.1244 49 H -3.9404 -1.4938 1.3573 H 1 UNL1 0.1739 50 H -2.2528 0.2412 -0.5788 H 1 UNL1 0.1584 51 H -1.5262 -0.6623 2.2888 H 1 UNL1 0.1591 52 H 3.6912 -0.3906 -1.7319 H 1 UNL1 0.1664 53 H -1.4419 -3.8240 -0.2341 H 1 UNL1 0.1431 54 H -3.8652 -3.1538 -0.5526 H 1 UNL1 0.1356 55 H 0.3400 0.7076 1.9189 H 1 UNL1 0.1651 56 H -0.4376 1.3391 0.4650 H 1 UNL1 0.1550 57 H -3.4055 0.8706 2.2411 H 1 UNL1 0.1223 58 H -2.3567 1.9443 1.2746 H 1 UNL1 0.1425 59 H 4.3904 0.0671 1.9115 H 1 UNL1 0.1662 60 H 1.4992 -3.2116 -0.0533 H 1 UNL1 0.1425 61 H 0.5863 -3.4114 -1.5444 H 1 UNL1 0.1462 62 H 3.0856 2.0239 -1.2733 H 1 UNL1 0.1454 63 H 1.6063 2.4541 -0.4063 H 1 UNL1 0.1416 64 H 1.9584 -1.8778 -2.7842 H 1 UNL1 0.1420 65 H 3.1058 -2.7882 -1.7971 H 1 UNL1 0.1489 66 H -3.7974 3.6764 0.9380 H 1 UNL1 0.1398 67 H -4.9205 2.9081 2.1030 H 1 UNL1 0.1134 68 H -6.3844 1.4332 -1.3923 H 1 UNL1 0.1615 69 H -7.4650 0.5921 -0.2709 H 1 UNL1 0.1392 70 H 2.4051 1.5141 1.6787 H 1 UNL1 0.1610 71 H 3.7616 2.4266 1.0045 H 1 UNL1 0.1613 72 H 9.1558 1.6187 -1.2569 H 1 UNL1 0.1465 73 H -6.3443 -1.9772 0.3871 H 1 UNL1 0.1563 74 H -6.8313 -1.1742 -1.1254 H 1 UNL1 0.1618 75 H -5.6221 -2.4331 -1.1717 H 1 UNL1 0.1710 76 H 0.1079 1.3350 -2.0852 H 1 UNL1 0.1520 77 H 1.6015 1.1555 -3.0204 H 1 UNL1 0.1492 78 H 0.5567 -0.2355 -2.7569 H 1 UNL1 0.1609 79 H -7.4096 2.4958 1.3213 H 1 UNL1 0.1342 80 H -7.8980 3.0590 -0.2791 H 1 UNL1 0.1402 81 H -6.1773 4.5488 0.8513 H 1 UNL1 0.1275 82 H 5.8989 0.9955 -2.4176 H 1 UNL1 0.1591 83 H 7.5822 0.5547 -2.7508 H 1 UNL1 0.1472 84 H 6.5236 -0.5640 -1.8714 H 1 UNL1 0.1723 85 H 8.6875 1.5373 1.6614 H 1 UNL1 0.1824 86 H 9.8726 2.5540 0.8121 H 1 UNL1 0.1482 87 H 8.2037 3.1101 1.0701 H 1 UNL1 0.1810 88 H -6.3493 4.4069 -1.7018 H 1 UNL1 0.1413 89 H -4.7389 4.8584 -1.1215 H 1 UNL1 0.1398 90 H -5.0401 3.2149 -1.6859 H 1 UNL1 0.1590 @BOND 1 77 17 1 2 64 43 1 3 78 17 1 4 83 18 1 5 82 18 1 6 17 76 1 7 17 6 1 8 25 36 1 9 18 84 1 10 18 38 1 11 65 43 1 12 43 12 1 13 43 41 1 14 52 12 1 15 36 11 1 16 88 20 1 17 90 20 1 18 34 23 1 19 34 7 1 20 61 41 1 21 68 30 1 22 47 4 1 23 62 42 1 24 72 40 1 25 75 16 1 26 12 6 1 27 12 3 1 28 20 89 1 29 20 15 1 30 74 16 1 31 6 42 1 32 6 1 1 33 41 4 1 34 41 60 1 35 38 40 2 36 38 37 1 37 50 10 1 38 16 7 1 39 16 73 1 40 54 11 1 41 42 63 1 42 42 44 1 43 4 1 1 44 4 2 1 45 40 19 1 46 11 9 1 47 11 5 1 48 7 5 1 49 7 13 1 50 30 69 1 51 30 31 1 52 30 13 1 53 80 31 1 54 53 9 1 55 39 37 1 56 39 14 1 57 1 27 1 58 1 46 1 59 15 31 1 60 15 81 1 61 15 29 1 62 31 79 1 63 9 2 1 64 9 35 1 65 5 10 1 66 5 49 1 67 3 33 1 68 3 14 1 69 3 46 1 70 37 26 2 71 13 45 1 72 13 48 1 73 45 29 1 74 45 28 1 75 10 28 1 76 10 8 1 77 56 27 1 78 2 8 1 79 2 32 1 80 33 22 1 81 86 19 1 82 19 87 1 83 19 85 1 84 44 14 1 85 44 71 1 86 44 70 1 87 14 59 1 88 66 29 1 89 27 8 1 90 27 55 1 91 29 67 1 92 28 58 1 93 28 57 1 94 8 51 1 95 35 24 1 96 32 21 1