@MOLECULE 3-hydroxy-3-methyl-5-oxo-5-{[(2alpha,3beta,5xi,24r)-3,24,25-trihydroxylanost-8-en-2-yl]oxy}pentanoic acid 44 48 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C 7.6420 -0.4013 0.3071 C.3 1 UNL1 0.5360 2 C 6.3434 -0.2551 0.0990 C.2 1 UNL1 -0.5524 3 C 5.4586 0.9126 -0.1469 C.2 1 UNL1 0.0748 4 C 5.6595 2.2032 -0.2740 C.2 1 UNL1 -0.0135 5 C 5.4897 3.5948 -0.4489 C.2 1 UNL1 0.5158 6 C 4.9199 4.7352 -0.6679 C.1 1 UNL1 -0.7533 7 C 3.0723 2.4506 2.5153 C.2 1 UNL1 0.4721 8 C 4.3552 5.8653 -0.8836 C.1 1 UNL1 0.4353 9 O 4.0983 2.6408 2.0526 O.2 1 UNL1 -0.4723 10 O 6.7615 3.0878 -0.2337 O.2 1 UNL1 -0.2473 11 C 5.2050 -1.1682 0.0009 C.2 1 UNL1 0.0998 12 C 4.8100 -2.4204 -0.0254 C.3 1 UNL1 -0.0607 13 C 3.7277 -3.1379 0.1874 C.3 1 UNL1 0.0612 14 C 2.6130 -2.3282 0.6178 C.3 1 UNL1 -0.0943 15 C 4.2589 0.0590 -0.1639 C.2 1 UNL1 0.0325 16 C 2.9220 0.1296 -0.0881 C.3 1 UNL1 0.0268 17 C 1.8160 0.9835 -0.3334 C.2 1 UNL1 0.0130 18 C 1.1895 -1.5631 -0.9796 C.3 1 UNL1 0.0566 19 C 1.5756 -2.8341 -1.3301 C.3 1 UNL1 -0.1309 20 C 0.9749 -3.9531 -0.6936 C.3 1 UNL1 -0.0088 21 C -0.3466 -3.7807 -0.4967 C.3 1 UNL1 0.0694 22 C -0.9568 -2.4047 -0.8226 C.3 1 UNL1 0.1941 23 C -0.2195 -1.2492 -0.9683 C.3 1 UNL1 -0.1586 24 C -0.5733 0.1768 -0.8486 C.3 1 UNL1 0.3715 25 C -1.8160 0.6348 -0.8742 C.1 1 UNL1 -0.4408 26 C -3.4918 -2.4638 -0.4409 C.1 1 UNL1 0.5306 27 C -2.2510 -2.9237 -0.4365 C.2 1 UNL1 -0.3185 28 C -2.0824 -5.3547 0.5203 C.2 1 UNL1 0.4616 29 C -1.6548 -4.2364 -0.0325 C.2 1 UNL1 -0.4625 30 O -4.5821 -2.0958 -0.4909 O.2 1 UNL1 -0.1527 31 O -3.8295 0.8361 3.1897 O.2 2 UNL2 -0.3058 32 C -3.8117 -0.1079 2.5062 C.1 2 UNL2 0.6884 33 O -3.7428 -1.0650 1.8348 O.2 2 UNL2 -0.3837 34 C -3.0033 1.0631 -0.8410 C.1 1 UNL1 0.4431 35 C -4.2367 1.4407 -0.7278 C.1 1 UNL1 -0.6894 36 C -5.4470 1.7770 -0.5482 C.1 1 UNL1 0.2971 37 C -6.9521 1.6448 1.1584 C.2 3 UNL3 0.4852 38 C -8.2591 2.9893 -1.2830 C.1 4 UNL4 0.6650 39 O -9.1560 2.5568 -0.6702 O.2 4 UNL4 -0.3399 40 O -7.3892 3.4359 -1.9225 O.2 4 UNL4 -0.3251 41 O -6.3000 0.8954 1.7326 O.2 3 UNL3 -0.5079 42 C 0.6185 0.9182 -0.6104 C.2 1 UNL1 -0.0932 43 C 2.2306 -1.1647 0.0264 C.3 1 UNL1 -0.0020 44 C 2.3754 -3.5409 -0.2889 C.3 1 UNL1 -0.0165 @BOND 1 40 38 2 2 19 18 1 3 19 20 1 4 19 44 1 5 38 39 2 6 18 23 1 7 18 43 1 8 23 24 1 9 23 22 1 10 8 6 3 11 25 24 1 12 25 34 3 13 24 42 1 14 34 35 1 15 22 21 1 16 22 27 1 17 35 36 3 18 20 21 1 19 20 44 1 20 6 5 1 21 42 17 2 22 21 29 1 23 30 26 2 24 5 4 2 25 5 10 1 26 26 27 2 27 27 29 1 28 17 16 1 29 44 13 1 30 44 14 1 31 4 10 1 32 4 3 1 33 15 3 2 34 15 16 1 35 15 11 1 36 3 2 1 37 16 43 1 38 29 28 2 39 12 11 1 40 12 13 1 41 11 2 2 42 43 14 1 43 2 1 1 44 13 14 1 45 37 41 2 46 33 32 2 47 9 7 2 48 32 31 2