@MOLECULE [(2r,3r,4e,6e,9r,11s,12s,13s,14e)-2-ethyl-9,11,13-trimethyl-8,16-dioxo-12-{[3,4,6-trideoxy-3-(dimethylamino)-beta-d-xylo-hexopyranosyl]oxy}oxacyclohexadeca-4,6,14-trien-3-yl]methyl 6-deoxy-2-o-methyl-beta-d-allopyranoside 107 109 0 0 0 SMALL GASTEIGER @ATOM 1 N 2.7756 3.5013 -0.8531 N.3 1 UNL1111111111 -0.4153 2 C -2.0643 -1.0654 0.9650 C.2 1 UNL1111111111 -0.0362 3 O 2.2488 1.4090 2.7338 O.2 1 UNL1111111111 -0.4779 4 C -1.1659 -0.2626 0.3771 C.2 1 UNL1111111111 -0.2418 5 O 2.6399 -0.8073 -0.5545 O.3 1 UNL1111111111 -0.5102 6 C 0.0901 0.1233 0.9882 C.2 1 UNL1111111111 -0.0659 7 O 2.0466 1.4386 -2.9676 O.3 1 UNL1111111111 -0.5646 8 C 0.3682 0.0520 2.2961 C.2 1 UNL1111111111 -0.3159 9 O 4.5555 -0.2394 -1.7247 O.3 1 UNL1111111111 -0.4671 10 C 1.7413 0.3147 2.7710 C.2 1 UNL1111111111 0.4853 11 O -2.3525 -2.8703 -2.1901 O.2 1 UNL1111111111 -0.5166 12 C 2.5087 -0.9085 3.2565 C.3 1 UNL1111111111 -0.1927 13 O -2.1786 -3.5835 -0.0537 O.3 1 UNL1111111111 -0.4454 14 C 3.4544 -0.4952 4.3829 C.3 1 UNL1111111111 -0.4393 15 O -4.1235 0.4901 1.4097 O.3 1 UNL1111111111 -0.4351 16 C 3.2968 -1.4593 2.0539 C.3 1 UNL1111111111 -0.2915 17 O -3.4866 3.2185 2.1257 O.3 1 UNL1111111111 -0.3355 18 C 2.4400 -2.3559 1.1367 C.3 1 UNL1111111111 -0.1146 19 O -3.8995 4.2340 -0.3115 O.3 1 UNL1111111111 -0.5376 20 C 2.5177 -3.8047 1.6128 C.3 1 UNL1111111111 -0.4515 21 O -2.0388 3.8765 -2.2778 O.3 1 UNL1111111111 -0.5576 22 C 2.9154 -2.1863 -0.3303 C.3 1 UNL1111111111 0.1283 23 O -3.6373 0.9749 -0.7569 O.3 1 UNL1111111111 -0.4856 24 C 3.1699 -0.1924 -1.7084 C.3 1 UNL1111111111 0.3174 25 C 2.5213 1.2108 -1.6547 C.3 1 UNL1111111111 0.0798 26 C 3.5379 2.3008 -1.2550 C.3 1 UNL1111111111 -0.0071 27 C 2.2124 3.4246 0.5104 C.3 1 UNL1111111111 -0.2770 28 C 3.5960 4.7240 -0.9949 C.3 1 UNL1111111111 -0.2781 29 C 4.4889 1.6974 -0.2078 C.3 1 UNL1111111111 -0.3914 30 C 5.3271 0.6254 -0.9012 C.3 1 UNL1111111111 0.1697 31 C 6.1057 -0.2484 0.0776 C.3 1 UNL1111111111 -0.4906 32 C 2.1371 -3.0055 -1.3953 C.3 1 UNL1111111111 -0.1566 33 C 2.5850 -4.4647 -1.4410 C.3 1 UNL1111111111 -0.4453 34 C 0.6669 -2.8014 -1.2341 C.2 1 UNL1111111111 -0.0407 35 C -0.2751 -3.7380 -1.3682 C.2 1 UNL1111111111 -0.3071 36 C -1.6962 -3.3465 -1.2993 C.2 1 UNL1111111111 0.6292 37 C -3.4290 -3.0236 0.3546 C.3 1 UNL1111111111 0.1379 38 C -4.5996 -3.5937 -0.4432 C.3 1 UNL1111111111 -0.3117 39 C -4.7218 -5.0983 -0.2164 C.3 1 UNL1111111111 -0.4274 40 C -3.3199 -1.4897 0.2694 C.3 1 UNL1111111111 -0.2472 41 C -4.5170 -0.7796 0.9297 C.3 1 UNL1111111111 -0.0039 42 C -4.0679 1.5417 0.4714 C.3 1 UNL1111111111 0.3061 43 C -2.9848 2.5032 1.0193 C.3 1 UNL1111111111 -0.0082 44 C -3.3145 2.5381 3.3578 C.3 1 UNL1111111111 -0.2137 45 C -2.6808 3.5689 -0.0513 C.3 1 UNL1111111111 0.0993 46 C -2.2177 2.8408 -1.3321 C.3 1 UNL1111111111 0.0338 47 C -3.3483 1.8939 -1.7976 C.3 1 UNL1111111111 0.1099 48 C -2.9169 1.0057 -2.9580 C.3 1 UNL1111111111 -0.4742 49 H -1.9319 -1.4600 1.9711 H 1 UNL1111111111 0.1422 50 H -1.3417 0.1219 -0.6326 H 1 UNL1111111111 0.1710 51 H 0.8649 0.4540 0.2768 H 1 UNL1111111111 0.1651 52 H 1.7794 2.3825 -3.0465 H 1 UNL1111111111 0.3377 53 H -0.3516 -0.2310 3.0563 H 1 UNL1111111111 0.1700 54 H 1.8034 -1.6862 3.6315 H 1 UNL1111111111 0.1537 55 H 2.9024 -0.0953 5.2414 H 1 UNL1111111111 0.1468 56 H 4.0554 -1.3387 4.7371 H 1 UNL1111111111 0.1425 57 H 4.1435 0.2953 4.0522 H 1 UNL1111111111 0.1632 58 H 3.7121 -0.6047 1.4755 H 1 UNL1111111111 0.1659 59 H 4.1775 -2.0239 2.4123 H 1 UNL1111111111 0.1443 60 H 1.3725 -2.0216 1.1844 H 1 UNL1111111111 0.1625 61 H -3.7747 4.8460 -1.0726 H 1 UNL1111111111 0.3282 62 H 2.3807 -3.8682 2.6993 H 1 UNL1111111111 0.1460 63 H 1.7256 -4.4162 1.1617 H 1 UNL1111111111 0.1531 64 H 3.4820 -4.2650 1.3765 H 1 UNL1111111111 0.1421 65 H -1.7325 3.5090 -3.1313 H 1 UNL1111111111 0.3249 66 H 4.0066 -2.3624 -0.4284 H 1 UNL1111111111 0.1324 67 H 2.9114 -0.7553 -2.6372 H 1 UNL1111111111 0.1508 68 H 1.6289 1.2059 -0.9798 H 1 UNL1111111111 0.1512 69 H 4.1305 2.5693 -2.1740 H 1 UNL1111111111 0.1545 70 H 2.9567 3.4703 1.3206 H 1 UNL1111111111 0.1337 71 H 1.5024 4.2581 0.6436 H 1 UNL1111111111 0.1499 72 H 1.6465 2.4882 0.6461 H 1 UNL1111111111 0.1569 73 H 3.9151 4.8323 -2.0440 H 1 UNL1111111111 0.1405 74 H 2.9727 5.6019 -0.7549 H 1 UNL1111111111 0.1493 75 H 4.4882 4.7489 -0.3522 H 1 UNL1111111111 0.1210 76 H 5.1355 2.4719 0.2381 H 1 UNL1111111111 0.1564 77 H 3.9122 1.2714 0.6397 H 1 UNL1111111111 0.1785 78 H 6.0203 1.0849 -1.6506 H 1 UNL1111111111 0.1285 79 H 6.6422 -1.0425 -0.4583 H 1 UNL1111111111 0.1598 80 H 6.8386 0.3392 0.6393 H 1 UNL1111111111 0.1518 81 H 5.4446 -0.7424 0.7980 H 1 UNL1111111111 0.1582 82 H 2.4048 -2.5565 -2.4004 H 1 UNL1111111111 0.1656 83 H 2.1531 -5.0603 -0.6289 H 1 UNL1111111111 0.1528 84 H 2.2821 -4.9393 -2.3832 H 1 UNL1111111111 0.1493 85 H 3.6753 -4.5529 -1.3696 H 1 UNL1111111111 0.1462 86 H 0.3952 -1.7545 -1.0260 H 1 UNL1111111111 0.1720 87 H -0.0892 -4.7898 -1.5558 H 1 UNL1111111111 0.1794 88 H -3.4513 -3.3754 1.4150 H 1 UNL1111111111 0.1419 89 H -5.5385 -3.0851 -0.1537 H 1 UNL1111111111 0.1440 90 H -4.4691 -3.3799 -1.5256 H 1 UNL1111111111 0.1773 91 H -5.5069 -5.5325 -0.8455 H 1 UNL1111111111 0.1420 92 H -3.7831 -5.6118 -0.4623 H 1 UNL1111111111 0.1512 93 H -4.9616 -5.3356 0.8255 H 1 UNL1111111111 0.1384 94 H -3.2901 -1.1937 -0.8165 H 1 UNL1111111111 0.2011 95 H -4.8379 -1.2807 1.8627 H 1 UNL1111111111 0.1334 96 H -5.3694 -0.6892 0.2360 H 1 UNL1111111111 0.1306 97 H -5.0724 1.9888 0.3549 H 1 UNL1111111111 0.1362 98 H -2.0626 1.9354 1.2864 H 1 UNL1111111111 0.1609 99 H -3.7497 3.2400 4.0798 H 1 UNL1111111111 0.1436 100 H -3.8663 1.5920 3.3676 H 1 UNL1111111111 0.1386 101 H -2.2545 2.3727 3.5716 H 1 UNL1111111111 0.1231 102 H -1.9400 4.3158 0.3060 H 1 UNL1111111111 0.1501 103 H -1.2537 2.3119 -1.1827 H 1 UNL1111111111 0.1433 104 H -4.2703 2.4721 -2.0337 H 1 UNL1111111111 0.1406 105 H -3.6652 0.2189 -3.1412 H 1 UNL1111111111 0.1716 106 H -2.8048 1.5754 -3.8846 H 1 UNL1111111111 0.1479 107 H -1.9740 0.4807 -2.7534 H 1 UNL1111111111 0.1668 @BOND 1 1 26 1 2 1 27 1 3 1 28 1 4 2 4 2 5 2 40 1 6 2 49 1 7 3 10 2 8 4 6 1 9 4 50 1 10 5 22 1 11 5 24 1 12 6 8 2 13 6 51 1 14 7 25 1 15 7 52 1 16 8 10 1 17 8 53 1 18 9 24 1 19 9 30 1 20 10 12 1 21 11 36 2 22 12 14 1 23 12 16 1 24 12 54 1 25 13 36 1 26 13 37 1 27 14 55 1 28 14 56 1 29 14 57 1 30 15 41 1 31 15 42 1 32 16 18 1 33 16 58 1 34 16 59 1 35 17 43 1 36 17 44 1 37 18 20 1 38 18 22 1 39 18 60 1 40 19 45 1 41 19 61 1 42 20 62 1 43 20 63 1 44 20 64 1 45 21 46 1 46 21 65 1 47 22 32 1 48 22 66 1 49 23 42 1 50 23 47 1 51 24 25 1 52 24 67 1 53 25 26 1 54 25 68 1 55 26 29 1 56 26 69 1 57 27 70 1 58 27 71 1 59 27 72 1 60 28 73 1 61 28 74 1 62 28 75 1 63 29 30 1 64 29 76 1 65 29 77 1 66 30 31 1 67 30 78 1 68 31 79 1 69 31 80 1 70 31 81 1 71 32 33 1 72 32 34 1 73 32 82 1 74 33 83 1 75 33 84 1 76 33 85 1 77 34 35 2 78 34 86 1 79 35 36 1 80 35 87 1 81 37 38 1 82 37 40 1 83 37 88 1 84 38 39 1 85 38 89 1 86 38 90 1 87 39 91 1 88 39 92 1 89 39 93 1 90 40 41 1 91 40 94 1 92 41 95 1 93 41 96 1 94 42 43 1 95 42 97 1 96 43 45 1 97 43 98 1 98 44 99 1 99 44 100 1 100 44 101 1 101 45 46 1 102 45 102 1 103 46 47 1 104 46 103 1 105 47 48 1 106 47 104 1 107 48 105 1 108 48 106 1 109 48 107 1