@MOLECULE (3as,4r,7s,9r,10r,11r,13r,15r,15ar)-4-ethyl-11-methoxy-3a,7,9,11,13,15-hexamethyl-2,6,8,14-tetraoxo-1-{4-[4-(3-pyridinyl)-1h-imidazol-1-yl]butyl}tetradecahydro-2h-oxacyclotetradecino[4,3-d][1,3]oxazol-10-yl 3,4,6-trideoxy-3-(dimethylamino)-beta-d-xylo-hexopyranoside 123 127 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.0997 1.7080 -0.4739 C.3 1 UNL1111111111 -0.4719 2 C 5.3903 0.6120 0.2849 C.3 1 UNL1111111111 0.2066 3 C 4.4361 -0.3373 -0.5303 C.3 1 UNL1111111111 0.0100 4 C 4.6496 1.1515 1.5447 C.3 1 UNL1111111111 0.0771 5 O 6.4060 -0.2609 0.8066 O.3 1 UNL1111111111 -0.4184 6 N 4.8600 -1.6674 -0.0613 N.am 1 UNL1111111111 -0.5233 7 C 4.5494 -0.2199 -2.0681 C.3 1 UNL1111111111 -0.2105 8 C 5.5933 1.7771 2.5697 C.3 1 UNL1111111111 -0.2852 9 O 3.8253 2.2331 1.0885 O.3 1 UNL1111111111 -0.4295 10 C 5.9951 -1.5820 0.7403 C.2 1 UNL1111111111 0.6936 11 C 3.8661 -2.7198 0.1424 C.3 1 UNL1111111111 -0.0563 12 C 5.8090 -0.8788 -2.6269 C.3 1 UNL1111111111 -0.4319 13 C 3.3331 -0.8784 -2.7136 C.2 1 UNL1111111111 0.4458 14 C 4.9127 1.9026 3.9297 C.3 1 UNL1111111111 -0.4335 15 C 2.4856 2.0616 1.0780 C.2 1 UNL1111111111 0.6183 16 O 6.6153 -2.4617 1.2697 O.2 1 UNL1111111111 -0.4557 17 C 2.8885 -2.4051 1.2919 C.3 1 UNL1111111111 -0.3204 18 O 3.3434 -2.0440 -3.0190 O.2 1 UNL1111111111 -0.4485 19 C 2.0681 -0.0642 -2.9756 C.3 1 UNL1111111111 -0.1905 20 O 1.9604 0.9963 1.2886 O.2 1 UNL1111111111 -0.5309 21 C 1.8090 3.3674 0.7724 C.3 1 UNL1111111111 -0.2934 22 C 1.5228 -3.0296 1.0174 C.3 1 UNL1111111111 -0.2858 23 C 2.3937 1.2943 -3.5898 C.3 1 UNL1111111111 -0.4480 24 C 1.3015 0.0528 -1.6561 C.3 1 UNL1111111111 -0.3504 25 C 2.4825 4.0934 -0.3838 C.3 1 UNL1111111111 -0.4233 26 C 0.3112 3.1337 0.5195 C.2 1 UNL1111111111 0.4765 27 C 0.5291 -2.6231 2.1247 C.3 1 UNL1111111111 -0.0815 28 C -0.2397 0.1871 -1.7534 C.3 1 UNL1111111111 0.2910 29 O -0.4542 3.4116 1.4043 O.2 1 UNL1111111111 -0.4319 30 C -0.1367 2.6038 -0.8227 C.3 1 UNL1111111111 -0.2482 31 N -0.8159 -3.0329 1.7553 N.ar 1 UNL1111111111 -0.2678 32 O -0.7874 -1.0381 -1.2878 O.3 1 UNL1111111111 -0.4193 33 C -0.8122 0.5760 -3.1066 C.3 1 UNL1111111111 -0.4904 34 C -0.7416 1.1809 -0.6393 C.3 1 UNL1111111111 0.0863 35 C -1.1343 3.5964 -1.4175 C.3 1 UNL1111111111 -0.4411 36 C -1.6993 -2.2652 1.0138 C.ar 1 UNL1111111111 -0.0727 37 C -1.3701 -4.3125 1.8847 C.ar 1 UNL1111111111 0.0582 38 C -0.7467 -2.1350 -2.1782 C.3 1 UNL1111111111 -0.1958 39 O -2.1384 1.2149 -0.8386 O.3 1 UNL1111111111 -0.3714 40 C -2.7871 -3.0977 0.7185 C.ar 1 UNL1111111111 -0.0027 41 N -2.5631 -4.3568 1.2787 N.ar 1 UNL1111111111 -0.3828 42 C -2.8998 1.6248 0.2720 C.3 1 UNL1111111111 0.2853 43 C -3.9720 -2.7811 -0.0401 C.ar 1 UNL1111111111 -0.0629 44 C -4.2866 1.9319 -0.3380 C.3 1 UNL1111111111 0.0738 45 O -2.9439 0.4888 1.1252 O.3 1 UNL1111111111 -0.4890 46 C -5.1021 -3.6024 0.0019 C.ar 1 UNL1111111111 -0.0706 47 C -4.0099 -1.6290 -0.8534 C.ar 1 UNL1111111111 0.0506 48 O -4.1477 3.2136 -0.9239 O.3 1 UNL1111111111 -0.5766 49 C -5.3619 2.0022 0.7769 C.3 1 UNL1111111111 -0.0095 50 C -3.8674 0.6116 2.1995 C.3 1 UNL1111111111 0.1745 51 C -6.2220 -3.2596 -0.7521 C.ar 1 UNL1111111111 -0.2481 52 N -5.0874 -1.3020 -1.5837 N.ar 1 UNL1111111111 -0.4005 53 N -6.6623 2.3007 0.1370 N.3 1 UNL1111111111 -0.4134 54 C -5.2850 0.7219 1.6216 C.3 1 UNL1111111111 -0.3860 55 C -3.6796 -0.6597 3.0177 C.3 1 UNL1111111111 -0.4763 56 C -6.1716 -2.1035 -1.5362 C.ar 1 UNL1111111111 0.0300 57 C -7.2329 1.1632 -0.6106 C.3 1 UNL1111111111 -0.2887 58 C -7.6401 2.8049 1.1256 C.3 1 UNL1111111111 -0.2758 59 H 6.8542 2.1986 0.1611 H 1 UNL1111111111 0.1723 60 H 6.6466 1.3251 -1.3469 H 1 UNL1111111111 0.1721 61 H 5.3998 2.4843 -0.8087 H 1 UNL1111111111 0.1637 62 H 3.3727 -0.1334 -0.2346 H 1 UNL1111111111 0.1680 63 H 4.0294 0.3498 2.0087 H 1 UNL1111111111 0.1591 64 H 4.5602 0.8662 -2.3304 H 1 UNL1111111111 0.1582 65 H 5.9312 2.7726 2.2185 H 1 UNL1111111111 0.1546 66 H 6.5137 1.1589 2.6574 H 1 UNL1111111111 0.1758 67 H 3.3239 -2.8690 -0.8231 H 1 UNL1111111111 0.1693 68 H 4.4095 -3.6755 0.3408 H 1 UNL1111111111 0.1665 69 H 5.9541 -0.6419 -3.6854 H 1 UNL1111111111 0.1427 70 H 6.7099 -0.5787 -2.0792 H 1 UNL1111111111 0.1549 71 H 5.7488 -1.9780 -2.5447 H 1 UNL1111111111 0.1830 72 H 5.5751 2.3852 4.6587 H 1 UNL1111111111 0.1489 73 H 3.9992 2.5054 3.8699 H 1 UNL1111111111 0.1446 74 H 4.6401 0.9229 4.3409 H 1 UNL1111111111 0.1498 75 H 3.3034 -2.7726 2.2493 H 1 UNL1111111111 0.1512 76 H 2.7737 -1.3087 1.4219 H 1 UNL1111111111 0.1604 77 H 1.4515 -0.6497 -3.7105 H 1 UNL1111111111 0.1751 78 H 1.8934 4.0088 1.6988 H 1 UNL1111111111 0.2011 79 H 1.1291 -2.6956 0.0324 H 1 UNL1111111111 0.1655 80 H 1.5960 -4.1307 0.9502 H 1 UNL1111111111 0.1481 81 H 3.0140 1.1885 -4.4887 H 1 UNL1111111111 0.1496 82 H 1.4774 1.8162 -3.8973 H 1 UNL1111111111 0.1579 83 H 2.9228 1.9560 -2.8961 H 1 UNL1111111111 0.1390 84 H 1.7200 0.8908 -1.0710 H 1 UNL1111111111 0.1449 85 H 1.4918 -0.8503 -1.0265 H 1 UNL1111111111 0.1744 86 H 3.4951 4.4234 -0.1071 H 1 UNL1111111111 0.1640 87 H 2.5862 3.4635 -1.2759 H 1 UNL1111111111 0.1524 88 H 1.9198 4.9910 -0.6747 H 1 UNL1111111111 0.1590 89 H 0.8102 -3.0838 3.0974 H 1 UNL1111111111 0.1460 90 H 0.5486 -1.5144 2.2731 H 1 UNL1111111111 0.1706 91 H 0.7312 2.5345 -1.5232 H 1 UNL1111111111 0.1590 92 H -0.5523 1.6013 -3.3843 H 1 UNL1111111111 0.1462 93 H -0.4910 -0.0873 -3.9145 H 1 UNL1111111111 0.1476 94 H -1.9167 0.5277 -3.0695 H 1 UNL1111111111 0.1898 95 H -0.5028 0.7652 0.3663 H 1 UNL1111111111 0.1573 96 H -0.6397 4.4668 -1.8529 H 1 UNL1111111111 0.1294 97 H -1.7557 3.1256 -2.1971 H 1 UNL1111111111 0.1845 98 H -1.8612 3.9593 -0.6714 H 1 UNL1111111111 0.1855 99 H -1.5301 -1.2273 0.7705 H 1 UNL1111111111 0.2203 100 H -0.8973 -5.1177 2.4138 H 1 UNL1111111111 0.1816 101 H -1.0795 -2.9691 -1.5420 H 1 UNL1111111111 0.1531 102 H -1.4573 -1.9919 -2.9983 H 1 UNL1111111111 0.1311 103 H 0.2633 -2.3185 -2.5538 H 1 UNL1111111111 0.1262 104 H -2.4450 2.4744 0.8192 H 1 UNL1111111111 0.1456 105 H -4.5388 1.2050 -1.1441 H 1 UNL1111111111 0.1702 106 H -5.0919 -4.5045 0.6183 H 1 UNL1111111111 0.1776 107 H -3.1469 -0.9396 -0.9187 H 1 UNL1111111111 0.2157 108 H -5.0479 3.5690 -1.1118 H 1 UNL1111111111 0.3423 109 H -5.1160 2.8871 1.4280 H 1 UNL1111111111 0.1465 110 H -3.5950 1.5156 2.7907 H 1 UNL1111111111 0.1170 111 H -7.1116 -3.8797 -0.7355 H 1 UNL1111111111 0.1585 112 H -5.5005 -0.1687 0.9976 H 1 UNL1111111111 0.1727 113 H -6.0388 0.7258 2.4241 H 1 UNL1111111111 0.1492 114 H -2.6256 -0.7961 3.2916 H 1 UNL1111111111 0.1613 115 H -4.2725 -0.6362 3.9361 H 1 UNL1111111111 0.1499 116 H -3.9723 -1.5534 2.4477 H 1 UNL1111111111 0.1705 117 H -7.0163 -1.7936 -2.1576 H 1 UNL1111111111 0.1578 118 H -8.0907 1.5245 -1.2008 H 1 UNL1111111111 0.1416 119 H -6.4859 0.7747 -1.3296 H 1 UNL1111111111 0.1740 120 H -7.5679 0.3251 0.0174 H 1 UNL1111111111 0.1225 121 H -8.5667 3.0894 0.6000 H 1 UNL1111111111 0.1428 122 H -7.8996 2.0845 1.9152 H 1 UNL1111111111 0.1212 123 H -7.2434 3.7173 1.5988 H 1 UNL1111111111 0.1418 @BOND 1 1 2 1 2 1 59 1 3 1 60 1 4 1 61 1 5 2 3 1 6 2 4 1 7 2 5 1 8 3 6 1 9 3 7 1 10 3 62 1 11 4 8 1 12 4 9 1 13 4 63 1 14 5 10 1 15 6 10 am 16 6 11 1 17 7 12 1 18 7 13 1 19 7 64 1 20 8 14 1 21 8 65 1 22 8 66 1 23 9 15 1 24 10 16 2 25 11 17 1 26 11 67 1 27 11 68 1 28 12 69 1 29 12 70 1 30 12 71 1 31 13 18 2 32 13 19 1 33 14 72 1 34 14 73 1 35 14 74 1 36 15 20 2 37 15 21 1 38 17 22 1 39 17 75 1 40 17 76 1 41 19 23 1 42 19 24 1 43 19 77 1 44 21 25 1 45 21 26 1 46 21 78 1 47 22 27 1 48 22 79 1 49 22 80 1 50 23 81 1 51 23 82 1 52 23 83 1 53 24 28 1 54 24 84 1 55 24 85 1 56 25 86 1 57 25 87 1 58 25 88 1 59 26 29 2 60 26 30 1 61 27 31 1 62 27 89 1 63 27 90 1 64 28 32 1 65 28 33 1 66 28 34 1 67 30 34 1 68 30 35 1 69 30 91 1 70 31 36 ar 71 31 37 ar 72 32 38 1 73 33 92 1 74 33 93 1 75 33 94 1 76 34 39 1 77 34 95 1 78 35 96 1 79 35 97 1 80 35 98 1 81 36 40 ar 82 36 99 1 83 37 41 ar 84 37 100 1 85 38 101 1 86 38 102 1 87 38 103 1 88 39 42 1 89 40 41 ar 90 40 43 1 91 42 44 1 92 42 45 1 93 42 104 1 94 43 46 ar 95 43 47 ar 96 44 48 1 97 44 49 1 98 44 105 1 99 45 50 1 100 46 51 ar 101 46 106 1 102 47 52 ar 103 47 107 1 104 48 108 1 105 49 53 1 106 49 54 1 107 49 109 1 108 50 54 1 109 50 55 1 110 50 110 1 111 51 56 ar 112 51 111 1 113 52 56 ar 114 53 57 1 115 53 58 1 116 54 112 1 117 54 113 1 118 55 114 1 119 55 115 1 120 55 116 1 121 56 117 1 122 57 118 1 123 57 119 1 124 57 120 1 125 58 121 1 126 58 122 1 127 58 123 1