@MOLECULE (2s)-3-[(hydroxy{[(1s,2r,3s,4s,5r,6r)-2,3,4,6-tetrahydroxy-5-(phosphonooxy)cyclohexyl]oxy}phosphoryl)oxy]-1,2-propanediyl dibutanoate 67 67 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.6224 0.4649 0.9466 C.3 1 UNL1111111111 0.0392 2 O 1.2697 0.0755 0.6213 O.3 1 UNL1111111111 -0.2401 3 P 0.2075 0.0823 1.8391 P.3 1 UNL1111111111 0.3443 4 C 2.8379 1.9555 0.5991 C.3 1 UNL1111111111 0.0801 5 O 2.5684 2.0811 -0.7803 O.3 1 UNL1111111111 -0.5393 6 C 4.3136 2.3032 0.8792 C.3 1 UNL1111111111 0.0582 7 O 4.4348 3.6614 0.5026 O.3 1 UNL1111111111 -0.5706 8 C 5.2534 1.4522 0.0081 C.3 1 UNL1111111111 0.0681 9 O 6.5329 1.7195 0.5504 O.3 1 UNL1111111111 -0.5859 10 C 4.9649 -0.0679 0.0908 C.3 1 UNL1111111111 0.0856 11 O 5.6097 -0.5211 -1.0915 O.3 1 UNL1111111111 -0.4245 12 P 6.3604 -1.9443 -1.2940 P.3 1 UNL1111111111 0.3475 13 C 3.4538 -0.3988 -0.0348 C.3 1 UNL1111111111 0.1023 14 O 3.3799 -1.7576 0.3656 O.3 1 UNL1111111111 -0.5987 15 C -2.3542 -0.1459 1.6729 C.3 1 UNL1111111111 -0.0650 16 C -3.3818 -0.3741 0.5468 C.3 1 UNL1111111111 0.0951 17 C -4.5338 -1.2148 1.1161 C.3 1 UNL1111111111 -0.0712 18 C -6.7570 -1.6489 0.4676 C.2 1 UNL1111111111 0.6036 19 C -7.6615 -1.7020 -0.7204 C.3 1 UNL1111111111 -0.3499 20 O 0.1307 1.5946 2.3444 O.3 1 UNL1111111111 -0.3893 21 C -9.0320 -2.2475 -0.3042 C.3 1 UNL1111111111 -0.2322 22 O 0.4627 -0.8470 2.9248 O.2 1 UNL1111111111 -0.2676 23 C -10.0147 -2.1906 -1.4696 C.3 1 UNL1111111111 -0.4383 24 O -1.1038 -0.1338 0.9289 O.3 1 UNL1111111111 -0.2331 25 C -4.1980 1.2559 -1.0108 C.2 1 UNL1111111111 0.6224 26 O -3.9120 0.9211 0.2788 O.3 1 UNL1111111111 -0.4614 27 C -4.8506 2.6064 -1.0069 C.3 1 UNL1111111111 -0.3547 28 O -5.4956 -1.3223 0.0695 O.3 1 UNL1111111111 -0.4184 29 C -5.4288 2.9172 -2.3906 C.3 1 UNL1111111111 -0.2324 30 O -7.0276 -1.8483 1.6239 O.2 1 UNL1111111111 -0.5111 31 C -6.0035 4.3310 -2.4325 C.3 1 UNL1111111111 -0.4395 32 O -3.9327 0.5562 -1.9488 O.2 1 UNL1111111111 -0.4881 33 O 7.7486 -1.9343 -0.8833 O.2 1 UNL1111111111 -0.2415 34 O 5.4765 -3.0946 -0.6719 O.3 1 UNL1111111111 -0.2924 35 O 6.0550 -2.0946 -2.8522 O.3 1 UNL1111111111 -0.2986 36 H 2.9486 0.2569 1.9984 H 1 UNL1111111111 0.1617 37 H 2.1634 2.6482 1.1501 H 1 UNL1111111111 0.1498 38 H 2.8848 2.9601 -1.0953 H 1 UNL1111111111 0.3319 39 H 4.5702 2.2167 1.9590 H 1 UNL1111111111 0.1480 40 H 5.3864 3.9181 0.5103 H 1 UNL1111111111 0.3436 41 H 5.2446 1.7939 -1.0542 H 1 UNL1111111111 0.1568 42 H 7.1988 1.0980 0.1794 H 1 UNL1111111111 0.3510 43 H 5.3706 -0.4895 1.0426 H 1 UNL1111111111 0.1575 44 H 3.0772 -0.3137 -1.0799 H 1 UNL1111111111 0.1719 45 H 2.4472 -2.0482 0.4597 H 1 UNL1111111111 0.3566 46 H -2.5623 0.8248 2.1794 H 1 UNL1111111111 0.1566 47 H -2.3930 -0.9649 2.4238 H 1 UNL1111111111 0.1510 48 H -2.9325 -0.8168 -0.3726 H 1 UNL1111111111 0.1845 49 H -4.2125 -2.2391 1.3782 H 1 UNL1111111111 0.1462 50 H -4.9930 -0.7300 2.0010 H 1 UNL1111111111 0.1569 51 H -7.7563 -0.6885 -1.1659 H 1 UNL1111111111 0.1793 52 H -7.2122 -2.3251 -1.5240 H 1 UNL1111111111 0.1835 53 H -0.1655 2.1942 1.5732 H 1 UNL1111111111 0.3210 54 H -8.9304 -3.2874 0.0652 H 1 UNL1111111111 0.1476 55 H -9.6486 -2.7503 -2.3375 H 1 UNL1111111111 0.1456 56 H -10.9832 -2.6221 -1.1891 H 1 UNL1111111111 0.1460 57 H -5.6419 2.6484 -0.2283 H 1 UNL1111111111 0.1775 58 H -4.1055 3.3762 -0.7102 H 1 UNL1111111111 0.1767 59 H -4.6449 2.7965 -3.1661 H 1 UNL1111111111 0.1548 60 H -6.8199 4.4608 -1.7135 H 1 UNL1111111111 0.1439 61 H -5.2417 5.0870 -2.2082 H 1 UNL1111111111 0.1439 62 H 4.5491 -2.6932 -0.4144 H 1 UNL1111111111 0.3504 63 H 6.2974 -1.2018 -3.3067 H 1 UNL1111111111 0.3133 64 H -9.4234 -1.6719 0.5611 H 1 UNL1111111111 0.1533 65 H -10.2025 -1.1603 -1.7930 H 1 UNL1111111111 0.1439 66 H -6.2085 2.1773 -2.6542 H 1 UNL1111111111 0.1460 67 H -6.4070 4.5628 -3.4265 H 1 UNL1111111111 0.1467 @BOND 1 1 2 1 2 1 4 1 3 1 36 1 4 2 3 1 5 3 22 2 6 3 20 1 7 4 37 1 8 5 4 1 9 5 38 1 10 6 4 1 11 6 7 1 12 6 39 1 13 7 40 1 14 8 6 1 15 8 41 1 16 9 8 1 17 9 42 1 18 10 8 1 19 10 13 1 20 10 43 1 21 11 10 1 22 12 11 1 23 12 35 1 24 12 34 1 25 13 1 1 26 13 44 1 27 14 13 1 28 14 45 1 29 15 24 1 30 15 46 1 31 15 47 1 32 16 15 1 33 16 26 1 34 16 48 1 35 17 16 1 36 17 49 1 37 17 50 1 38 18 19 1 39 18 28 1 40 19 51 1 41 19 52 1 42 20 53 1 43 21 19 1 44 21 23 1 45 21 54 1 46 21 64 1 47 23 55 1 48 23 56 1 49 23 65 1 50 24 3 1 51 25 27 1 52 26 25 1 53 27 29 1 54 27 57 1 55 27 58 1 56 28 17 1 57 29 59 1 58 29 66 1 59 30 18 2 60 31 29 1 61 31 60 1 62 31 61 1 63 31 67 1 64 32 25 2 65 33 12 2 66 34 62 1 67 35 63 1