@MOLECULE 2-{(2s,2''r,2'''s,2''''s,5r,5's,5''r,5'''r,5''''r)-5''''-[(1s)-1-hydroxyethyl]-2,2',2''',2'''',5'-pentamethylicosahydro-2,2':5',2'':5'',2''':5''',2''''-quinquefuran-5-yl}-2-propanol 89 93 0 0 0 SMALL USER_CHARGES @ATOM 1 O -1.5791 0.9980 -0.5580 O.3 1 UNL111 -0.4177 2 O 1.3363 1.6273 0.1137 O.3 1 UNL111 -0.4117 3 O -3.7888 -0.7520 -0.0023 O.3 1 UNL111 -0.4261 4 O 3.0617 -0.1826 1.3105 O.3 1 UNL111 -0.4219 5 O 5.2175 -1.2550 -0.2457 O.3 1 UNL111 -0.4430 6 O -4.5961 -2.3503 2.1439 O.3 1 UNL111 -0.5745 7 O 4.8465 -4.1021 -0.4908 O.3 1 UNL111 -0.5709 8 C -2.9119 1.2096 -1.0165 C.3 1 UNL111 0.2531 9 C -0.6356 1.7773 -1.2898 C.3 1 UNL111 0.2461 10 C -3.5213 -0.1952 -1.2902 C.3 1 UNL111 0.2507 11 C 0.2769 2.4926 -0.2567 C.3 1 UNL111 0.0739 12 C -2.8161 2.0883 -2.2842 C.3 1 UNL111 -0.3262 13 C -1.4495 2.7704 -2.1463 C.3 1 UNL111 -0.3272 14 C 2.1973 0.6369 2.0976 C.3 1 UNL111 0.2548 15 C 0.9312 0.8414 1.2373 C.3 1 UNL111 0.0797 16 C -0.4331 2.8537 1.0556 C.3 1 UNL111 -0.3008 17 C -0.2012 1.6157 1.9420 C.3 1 UNL111 -0.2967 18 C -4.8859 -0.1234 -2.0244 C.3 1 UNL111 -0.3288 19 C 4.3490 0.4120 1.1839 C.3 1 UNL111 0.0803 20 C 2.9408 1.9509 2.4031 C.3 1 UNL111 -0.3112 21 C 4.8599 0.1269 -0.2450 C.3 1 UNL111 0.2697 22 C 4.1807 1.9066 1.5002 C.3 1 UNL111 -0.3085 23 C -4.9534 -1.5694 -0.0829 C.3 1 UNL111 0.0452 24 C -3.6670 1.9193 0.1080 C.3 1 UNL111 -0.4816 25 C 0.1956 0.8274 -2.1504 C.3 1 UNL111 -0.4761 26 C -5.8567 -0.9333 -1.1493 C.3 1 UNL111 -0.3054 27 C -2.5406 -1.1261 -1.9969 C.3 1 UNL111 -0.4863 28 C 1.8719 -0.1782 3.3504 C.3 1 UNL111 -0.4881 29 C 3.8109 0.3271 -1.3479 C.3 1 UNL111 -0.3224 30 C -5.5313 -1.6346 1.3518 C.3 1 UNL111 0.3221 31 C 3.9670 -0.8925 -2.2653 C.3 1 UNL111 -0.3063 32 C 4.7680 -1.9018 -1.4294 C.3 1 UNL111 0.0662 33 C 6.1555 0.9016 -0.5166 C.3 1 UNL111 -0.4955 34 C 3.9444 -3.1367 -0.9960 C.3 1 UNL111 0.1457 35 C -6.7944 -2.4960 1.3872 C.3 1 UNL111 -0.4803 36 C -5.7516 -0.2607 1.9811 C.3 1 UNL111 -0.4970 37 C 2.8865 -2.8111 0.0470 C.3 1 UNL111 -0.4892 38 H -3.7046 -1.9519 2.0555 H 1 UNL111 0.3318 39 H 5.3095 -3.7468 0.2958 H 1 UNL111 0.3258 40 H 0.7959 3.3488 -0.7320 H 1 UNL111 0.1315 41 H -3.6388 2.8146 -2.3496 H 1 UNL111 0.1469 42 H -2.8648 1.4798 -3.2019 H 1 UNL111 0.1467 43 H -0.9776 2.9625 -3.1208 H 1 UNL111 0.1498 44 H -1.5459 3.7483 -1.6471 H 1 UNL111 0.1433 45 H 0.5777 -0.1290 0.8251 H 1 UNL111 0.1438 46 H -1.5039 3.0589 0.9107 H 1 UNL111 0.1536 47 H 0.0096 3.7556 1.5064 H 1 UNL111 0.1327 48 H 0.0522 1.8965 2.9733 H 1 UNL111 0.1384 49 H -1.1146 0.9955 1.9908 H 1 UNL111 0.1579 50 H -4.8133 -0.5403 -3.0406 H 1 UNL111 0.1470 51 H -5.2335 0.9140 -2.1431 H 1 UNL111 0.1442 52 H 4.9954 -0.1057 1.9270 H 1 UNL111 0.1353 53 H 3.2187 2.0217 3.4658 H 1 UNL111 0.1402 54 H 2.3128 2.8296 2.1805 H 1 UNL111 0.1547 55 H 4.0011 2.4878 0.5776 H 1 UNL111 0.1534 56 H 5.0698 2.3320 1.9849 H 1 UNL111 0.1411 57 H -4.6145 -2.5847 -0.3904 H 1 UNL111 0.1356 58 H -3.3844 1.4795 1.0772 H 1 UNL111 0.1719 59 H -4.7503 1.8034 0.0018 H 1 UNL111 0.1535 60 H -3.4350 2.9874 0.1453 H 1 UNL111 0.1446 61 H 0.5162 -0.0410 -1.5542 H 1 UNL111 0.1731 62 H 1.1036 1.3141 -2.5222 H 1 UNL111 0.1538 63 H -0.3731 0.4499 -3.0040 H 1 UNL111 0.1448 64 H -6.3989 -1.6951 -1.7293 H 1 UNL111 0.1436 65 H -6.6225 -0.2813 -0.6987 H 1 UNL111 0.1450 66 H -1.6378 -1.2571 -1.3769 H 1 UNL111 0.1844 67 H -2.2248 -0.7313 -2.9654 H 1 UNL111 0.1452 68 H -2.9752 -2.1193 -2.1511 H 1 UNL111 0.1502 69 H 1.3396 -1.1022 3.0898 H 1 UNL111 0.1640 70 H 1.2584 0.3820 4.0598 H 1 UNL111 0.1466 71 H 2.7949 -0.4812 3.8605 H 1 UNL111 0.1599 72 H 3.9403 1.2772 -1.8825 H 1 UNL111 0.1408 73 H 2.7916 0.3601 -0.9067 H 1 UNL111 0.1906 74 H 4.5039 -0.6303 -3.1910 H 1 UNL111 0.1363 75 H 2.9881 -1.2904 -2.5761 H 1 UNL111 0.1462 76 H 5.6998 -2.2319 -1.9392 H 1 UNL111 0.1339 77 H 6.9095 0.6815 0.2479 H 1 UNL111 0.1568 78 H 5.9922 1.9812 -0.5425 H 1 UNL111 0.1464 79 H 6.5824 0.5994 -1.4806 H 1 UNL111 0.1587 80 H 3.5161 -3.6549 -1.8833 H 1 UNL111 0.1311 81 H -6.6014 -3.4978 0.9841 H 1 UNL111 0.1597 82 H -7.6125 -2.0422 0.8237 H 1 UNL111 0.1462 83 H -7.1281 -2.6384 2.4240 H 1 UNL111 0.1660 84 H -4.8207 0.3220 1.9779 H 1 UNL111 0.1654 85 H -6.0688 -0.3632 3.0261 H 1 UNL111 0.1592 86 H -6.5101 0.3188 1.4498 H 1 UNL111 0.1463 87 H 3.3503 -2.4315 0.9717 H 1 UNL111 0.1774 88 H 2.2968 -3.6947 0.3071 H 1 UNL111 0.1494 89 H 2.2092 -2.0180 -0.2907 H 1 UNL111 0.1614 @BOND 1 42 12 1 2 74 31 1 3 43 13 1 4 50 18 1 5 63 25 1 6 67 27 1 7 75 31 1 8 62 25 1 9 41 12 1 10 12 13 1 11 12 8 1 12 31 32 1 13 31 29 1 14 68 27 1 15 25 61 1 16 25 9 1 17 13 44 1 18 13 9 1 19 51 18 1 20 18 10 1 21 18 26 1 22 27 66 1 23 27 10 1 24 76 32 1 25 80 34 1 26 72 29 1 27 64 26 1 28 79 33 1 29 32 34 1 30 32 5 1 31 29 73 1 32 29 21 1 33 10 8 1 34 10 3 1 35 9 1 1 36 9 11 1 37 26 65 1 38 26 23 1 39 8 1 1 40 8 24 1 41 34 7 1 42 34 37 1 43 40 11 1 44 78 33 1 45 33 21 1 46 33 77 1 47 7 39 1 48 57 23 1 49 89 37 1 50 11 2 1 51 11 16 1 52 5 21 1 53 21 19 1 54 23 3 1 55 23 30 1 56 59 24 1 57 37 88 1 58 37 87 1 59 24 60 1 60 24 58 1 61 2 15 1 62 55 22 1 63 82 35 1 64 45 15 1 65 46 16 1 66 81 35 1 67 16 47 1 68 16 17 1 69 19 4 1 70 19 22 1 71 19 52 1 72 15 17 1 73 15 14 1 74 4 14 1 75 30 35 1 76 30 36 1 77 30 6 1 78 35 83 1 79 86 36 1 80 22 56 1 81 22 20 1 82 17 49 1 83 17 48 1 84 84 36 1 85 36 85 1 86 38 6 1 87 14 20 1 88 14 28 1 89 54 20 1 90 20 53 1 91 69 28 1 92 28 71 1 93 28 70 1