@MOLECULE (2z)-2-[(1r)-3-{[(3r,4s,5r,8s,9s,12r)-12-{(2s,3s,6r,8s,9r)-3,9-dimethyl-8-[(3s)-3-methyl-4-oxopentyl]-1,7-dioxaspiro[5.5]undec-2-yl}-5,9-dihydroxy-4-methoxy-2,8-dimethyl-7-oxotridecan-3-yl]oxy}-1-hydroxy-3-oxopropyl]-3-methylbut-2-enedioic acid 123 124 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.3614 -5.4956 -2.2575 C.3 1 UNL1111111111 -0.5619 2 C 5.9288 -4.1292 -2.0001 C.2 1 UNL1111111111 0.4855 3 O 5.2997 -3.1346 -2.2577 O.2 1 UNL1111111111 -0.4575 4 C 7.3239 -4.0678 -1.3968 C.3 1 UNL1111111111 -0.1908 5 C 8.3267 -4.1671 -2.5494 C.3 1 UNL1111111111 -0.4372 6 C 7.4751 -2.7531 -0.6189 C.3 1 UNL1111111111 -0.2589 7 C 8.7381 -2.7312 0.2482 C.3 1 UNL1111111111 -0.3044 8 C 8.8439 -1.3729 0.9567 C.3 1 UNL1111111111 0.1189 9 O 9.0845 -0.4706 -0.1181 O.3 1 UNL1111111111 -0.4699 10 C 10.0068 -1.2672 1.9643 C.3 1 UNL1111111111 -0.1405 11 C 9.8005 -2.2214 3.1410 C.3 1 UNL1111111111 -0.4517 12 C 10.0566 0.1879 2.4655 C.3 1 UNL1111111111 -0.2647 13 C 10.2090 1.1571 1.2904 C.3 1 UNL1111111111 -0.3407 14 C 9.1152 0.8903 0.2420 C.3 1 UNL1111111111 0.4669 15 O 7.9141 1.2633 0.8712 O.3 1 UNL1111111111 -0.4662 16 C 9.3329 1.6358 -1.0849 C.3 1 UNL1111111111 -0.3326 17 C 8.0738 1.5692 -1.9528 C.3 1 UNL1111111111 -0.2646 18 C 6.8178 1.9787 -1.1610 C.3 1 UNL1111111111 -0.1296 19 C 6.8539 3.4581 -0.7786 C.3 1 UNL1111111111 -0.4443 20 C 6.7454 1.0655 0.0802 C.3 1 UNL1111111111 0.0986 21 C 5.5867 1.3582 1.0600 C.3 1 UNL1111111111 -0.1119 22 C 5.6347 0.3352 2.2010 C.3 1 UNL1111111111 -0.4485 23 C 4.2560 1.2945 0.2945 C.3 1 UNL1111111111 -0.2787 24 C 3.0362 1.3648 1.2199 C.3 1 UNL1111111111 -0.3293 25 C 1.7866 1.6737 0.3899 C.3 1 UNL1111111111 0.1597 26 O 1.7862 3.0336 -0.0026 O.3 1 UNL1111111111 -0.5685 27 C 0.4622 1.4076 1.1394 C.3 1 UNL1111111111 -0.2627 28 C 0.3531 -0.0230 1.6632 C.3 1 UNL1111111111 -0.4352 29 C -0.6728 1.5954 0.1417 C.2 1 UNL1111111111 0.5031 30 O -0.6132 1.1240 -0.9650 O.2 1 UNL1111111111 -0.4592 31 C -1.8680 2.3880 0.6072 C.3 1 UNL1111111111 -0.4197 32 C -3.1270 1.9255 -0.1340 C.3 1 UNL1111111111 0.1657 33 O -3.5613 0.7811 0.5715 O.3 1 UNL1111111111 -0.5564 34 C -4.2175 3.0266 -0.1565 C.3 1 UNL1111111111 -0.0222 35 O -4.6489 3.1036 1.1881 O.3 1 UNL1111111111 -0.3507 36 C -5.4342 4.2425 1.4914 C.3 1 UNL1111111111 -0.2217 37 C -5.3976 2.6743 -1.0868 C.3 1 UNL1111111111 0.0625 38 C -4.9979 2.4901 -2.5656 C.3 1 UNL1111111111 -0.0981 39 C -6.2445 2.1679 -3.3926 C.3 1 UNL1111111111 -0.4530 40 C -4.3182 3.7552 -3.0937 C.3 1 UNL1111111111 -0.4556 41 O -5.8766 1.3832 -0.6838 O.3 1 UNL1111111111 -0.4479 42 C -7.0881 1.2914 -0.0896 C.2 1 UNL1111111111 0.6409 43 O -7.7811 2.2403 0.1697 O.2 1 UNL1111111111 -0.5218 44 C -7.3875 -0.1538 0.1852 C.3 1 UNL1111111111 -0.4089 45 C -8.7844 -0.4829 -0.3778 C.3 1 UNL1111111111 0.1987 46 O -8.7111 -0.5227 -1.7762 O.3 1 UNL1111111111 -0.5491 47 C -9.2881 -1.7767 0.2148 C.2 1 UNL1111111111 -0.1618 48 C -8.5659 -2.9961 -0.2235 C.2 1 UNL1111111111 0.6387 49 O -7.8539 -3.7039 0.4329 O.2 1 UNL1111111111 -0.4502 50 O -8.7314 -3.2066 -1.5585 O.3 1 UNL1111111111 -0.5684 51 C -10.2843 -1.8409 1.1104 C.2 1 UNL1111111111 0.0165 52 C -10.9809 -0.6802 1.7116 C.3 1 UNL1111111111 -0.4453 53 C -10.7722 -3.1695 1.5743 C.2 1 UNL1111111111 0.6050 54 O -10.7045 -4.2180 0.9886 O.2 1 UNL1111111111 -0.4681 55 O -11.3633 -3.0767 2.7906 O.3 1 UNL1111111111 -0.5396 56 H 6.1231 -6.2241 -2.5547 H 1 UNL1111111111 0.1660 57 H 4.8626 -5.8796 -1.3566 H 1 UNL1111111111 0.1758 58 H 4.5992 -5.4633 -3.0508 H 1 UNL1111111111 0.1807 59 H 7.4701 -4.9270 -0.7004 H 1 UNL1111111111 0.1467 60 H 9.3583 -4.1323 -2.1782 H 1 UNL1111111111 0.1537 61 H 8.2116 -5.0981 -3.1138 H 1 UNL1111111111 0.1378 62 H 8.2119 -3.3315 -3.2538 H 1 UNL1111111111 0.1599 63 H 7.4926 -1.8980 -1.3282 H 1 UNL1111111111 0.1701 64 H 6.5793 -2.5872 0.0116 H 1 UNL1111111111 0.1421 65 H 8.7213 -3.5472 0.9900 H 1 UNL1111111111 0.1396 66 H 9.6366 -2.8881 -0.3794 H 1 UNL1111111111 0.1531 67 H 7.8819 -1.0991 1.4447 H 1 UNL1111111111 0.1330 68 H 10.9615 -1.5096 1.4433 H 1 UNL1111111111 0.1444 69 H 9.8584 -3.2687 2.8264 H 1 UNL1111111111 0.1420 70 H 10.5673 -2.0717 3.9096 H 1 UNL1111111111 0.1450 71 H 8.8252 -2.0699 3.6175 H 1 UNL1111111111 0.1466 72 H 9.1294 0.4274 3.0244 H 1 UNL1111111111 0.1498 73 H 10.8885 0.3200 3.1795 H 1 UNL1111111111 0.1350 74 H 10.1430 2.2024 1.6415 H 1 UNL1111111111 0.1546 75 H 11.1995 1.0393 0.8156 H 1 UNL1111111111 0.1519 76 H 9.5965 2.6873 -0.8695 H 1 UNL1111111111 0.1511 77 H 10.1917 1.1917 -1.6223 H 1 UNL1111111111 0.1529 78 H 8.1911 2.2131 -2.8427 H 1 UNL1111111111 0.1368 79 H 7.9469 0.5359 -2.3367 H 1 UNL1111111111 0.1483 80 H 5.9219 1.7896 -1.8022 H 1 UNL1111111111 0.1426 81 H 7.1047 4.0890 -1.6367 H 1 UNL1111111111 0.1393 82 H 5.8856 3.7965 -0.3925 H 1 UNL1111111111 0.1407 83 H 7.5997 3.6426 0.0049 H 1 UNL1111111111 0.1545 84 H 6.7119 -0.0017 -0.2433 H 1 UNL1111111111 0.1329 85 H 5.7285 2.3788 1.4876 H 1 UNL1111111111 0.1443 86 H 5.4035 -0.6744 1.8474 H 1 UNL1111111111 0.1432 87 H 6.6352 0.3094 2.6546 H 1 UNL1111111111 0.1535 88 H 4.9286 0.5864 2.9981 H 1 UNL1111111111 0.1386 89 H 4.2084 2.1313 -0.4340 H 1 UNL1111111111 0.1534 90 H 4.2095 0.3658 -0.3092 H 1 UNL1111111111 0.1497 91 H 2.9202 0.4055 1.7587 H 1 UNL1111111111 0.1549 92 H 3.1808 2.1329 2.0004 H 1 UNL1111111111 0.1381 93 H 1.7941 1.1443 -0.5956 H 1 UNL1111111111 0.1697 94 H 2.0498 3.6203 0.7290 H 1 UNL1111111111 0.3095 95 H 0.3690 2.1271 1.9829 H 1 UNL1111111111 0.1502 96 H 0.5688 -0.7569 0.8753 H 1 UNL1111111111 0.1635 97 H 1.0390 -0.2084 2.4961 H 1 UNL1111111111 0.1449 98 H -0.6630 -0.2366 2.0271 H 1 UNL1111111111 0.1614 99 H -2.0373 2.2673 1.6992 H 1 UNL1111111111 0.1901 100 H -1.6749 3.4651 0.4460 H 1 UNL1111111111 0.1731 101 H -2.8891 1.6009 -1.1785 H 1 UNL1111111111 0.1533 102 H -4.5124 0.6367 0.3937 H 1 UNL1111111111 0.3318 103 H -3.7793 4.0007 -0.4718 H 1 UNL1111111111 0.1363 104 H -5.5156 4.1894 2.5844 H 1 UNL1111111111 0.1472 105 H -4.9409 5.1700 1.1922 H 1 UNL1111111111 0.1199 106 H -6.4314 4.1569 1.0430 H 1 UNL1111111111 0.1411 107 H -6.2095 3.4301 -0.9872 H 1 UNL1111111111 0.1536 108 H -4.2897 1.6257 -2.6442 H 1 UNL1111111111 0.1568 109 H -6.9720 2.9858 -3.3765 H 1 UNL1111111111 0.1452 110 H -5.9868 1.9739 -4.4394 H 1 UNL1111111111 0.1476 111 H -6.7559 1.2714 -3.0134 H 1 UNL1111111111 0.1632 112 H -3.3261 3.9049 -2.6526 H 1 UNL1111111111 0.1487 113 H -4.1716 3.6917 -4.1802 H 1 UNL1111111111 0.1565 114 H -4.9175 4.6517 -2.9033 H 1 UNL1111111111 0.1442 115 H -6.6197 -0.8183 -0.2701 H 1 UNL1111111111 0.1970 116 H -7.3391 -0.3342 1.2811 H 1 UNL1111111111 0.1941 117 H -9.4967 0.3684 -0.2022 H 1 UNL1111111111 0.1742 118 H -8.5923 -1.4351 -2.1191 H 1 UNL1111111111 0.3456 119 H -8.2871 -4.0314 -1.8880 H 1 UNL1111111111 0.3687 120 H -12.0737 -0.7408 1.5733 H 1 UNL1111111111 0.1762 121 H -10.8157 -0.6480 2.8061 H 1 UNL1111111111 0.1882 122 H -10.6590 0.2944 1.3145 H 1 UNL1111111111 0.1724 123 H -11.6830 -3.9497 3.1382 H 1 UNL1111111111 0.3603 @BOND 1 1 2 1 2 1 56 1 3 1 57 1 4 1 58 1 5 2 4 1 6 3 2 2 7 4 5 1 8 4 59 1 9 5 60 1 10 5 61 1 11 5 62 1 12 6 4 1 13 6 63 1 14 6 64 1 15 7 6 1 16 7 65 1 17 7 66 1 18 8 7 1 19 8 9 1 20 8 67 1 21 10 8 1 22 10 68 1 23 11 10 1 24 11 69 1 25 11 70 1 26 11 71 1 27 12 10 1 28 12 13 1 29 12 72 1 30 12 73 1 31 13 14 1 32 13 74 1 33 13 75 1 34 14 9 1 35 14 16 1 36 15 14 1 37 15 20 1 38 16 17 1 39 16 76 1 40 16 77 1 41 17 78 1 42 17 79 1 43 18 17 1 44 18 80 1 45 19 18 1 46 19 81 1 47 19 82 1 48 19 83 1 49 20 18 1 50 20 84 1 51 21 20 1 52 21 23 1 53 21 85 1 54 22 21 1 55 22 86 1 56 22 87 1 57 22 88 1 58 23 89 1 59 23 90 1 60 24 23 1 61 24 25 1 62 24 91 1 63 24 92 1 64 25 26 1 65 25 93 1 66 26 94 1 67 27 25 1 68 27 29 1 69 27 95 1 70 28 27 1 71 28 96 1 72 28 97 1 73 28 98 1 74 29 30 2 75 31 29 1 76 31 32 1 77 31 99 1 78 31 100 1 79 32 34 1 80 32 101 1 81 33 32 1 82 33 102 1 83 34 35 1 84 34 37 1 85 34 103 1 86 36 35 1 87 36 104 1 88 36 105 1 89 36 106 1 90 37 38 1 91 37 107 1 92 38 39 1 93 38 40 1 94 38 108 1 95 39 109 1 96 39 110 1 97 39 111 1 98 40 112 1 99 40 113 1 100 40 114 1 101 41 37 1 102 42 41 1 103 43 42 2 104 44 42 1 105 44 115 1 106 44 116 1 107 45 44 1 108 45 117 1 109 46 45 1 110 46 118 1 111 47 45 1 112 48 47 1 113 48 50 1 114 49 48 2 115 50 119 1 116 51 47 2 117 51 52 1 118 52 120 1 119 52 121 1 120 52 122 1 121 53 51 1 122 53 55 1 123 54 53 2 124 55 123 1