@MOLECULE (2beta,3beta,5beta,9beta,11alpha)-2,3,11,14,20,25-hexahydroxycholest-7-en-6-one 78 81 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C 0.4228 -0.1102 0.3422 C.3 1 UNL1 0.0695 2 C -0.4574 -1.1746 -0.3903 C.3 1 UNL1 0.2435 3 C 1.7806 -0.3726 -0.3735 C.3 1 UNL1 -0.2007 4 C -2.3649 0.0231 0.7599 C.3 1 UNL1 -0.2228 5 C -3.8970 0.0422 1.0554 C.3 1 UNL1 0.1036 6 C -1.7495 1.2630 0.0575 C.3 1 UNL1 0.1791 7 C -4.7367 -0.8212 0.0883 C.3 1 UNL1 -0.2266 8 C 3.0539 0.2419 0.2531 C.3 1 UNL1 0.3229 9 C -4.7940 2.0907 -0.2460 C.3 1 UNL1 0.0972 10 C -5.5673 1.1557 -1.1999 C.3 1 UNL1 0.1130 11 C 4.2751 -0.0904 -0.6402 C.3 1 UNL1 -0.3511 12 C 5.5959 0.2340 0.0641 C.3 1 UNL1 -0.2457 13 C 6.7881 -0.1355 -0.8233 C.3 1 UNL1 -0.3492 14 C 0.5460 -0.4162 1.8388 C.3 1 UNL1 -0.4629 15 C -4.0732 -0.5804 2.4666 C.3 1 UNL1 -0.4817 16 C 2.9180 1.7530 0.4581 C.3 1 UNL1 -0.4739 17 C 8.4281 -0.3409 1.1320 C.3 1 UNL1 -0.4744 18 C 9.2690 0.1502 -1.2055 C.3 1 UNL1 -0.5164 19 H -0.8922 -1.4414 -2.3242 H 1 UNL1 0.3247 20 H -1.6465 0.6295 -1.7974 H 1 UNL1 0.3504 21 H 3.4440 -1.2206 1.5431 H 1 UNL1 0.3115 22 H -5.7846 3.7614 -0.6977 H 1 UNL1 0.3193 23 H -7.1416 1.6176 -0.0933 H 1 UNL1 0.3319 24 H 7.8290 2.2527 -0.6591 H 1 UNL1 0.3120 25 O -4.8039 -3.2061 0.0125 O.2 1 UNL1 -0.4451 26 C -0.1987 1.2746 0.1348 C.3 1 UNL1 -0.3628 27 C 0.3915 -2.4518 -0.3549 C.3 1 UNL1 -0.3227 28 C 1.8412 -1.9254 -0.4796 C.3 1 UNL1 -0.2585 29 C -4.5045 1.4564 1.1179 C.3 1 UNL1 -0.3162 30 C -4.8718 -0.2030 -1.3053 C.3 1 UNL1 -0.2957 31 O -0.5014 -0.7430 -1.7607 O.3 1 UNL1 -0.5773 32 O -2.1378 1.3235 -1.2917 O.3 1 UNL1 -0.5952 33 O 3.2806 -0.2599 1.5561 O.3 1 UNL1 -0.5680 34 O -5.6519 3.1844 0.0763 O.3 1 UNL1 -0.5855 35 O -6.8778 0.9123 -0.7241 O.3 1 UNL1 -0.5628 36 O 8.0269 1.7136 0.1264 O.3 1 UNL1 -0.5741 37 C -4.1351 -2.2035 -0.0396 C.2 1 UNL1 0.4731 38 C -2.6793 -2.2477 -0.2727 C.2 1 UNL1 -0.3384 39 C 8.1205 0.3363 -0.2041 C.3 1 UNL1 0.3529 40 C -1.8975 -1.2123 0.0500 C.2 1 UNL1 0.0359 41 H 1.6986 0.0459 -1.4091 H 1 UNL1 0.1622 42 H -1.8725 0.0137 1.7832 H 1 UNL1 0.1767 43 H 0.1217 1.9638 0.9364 H 1 UNL1 0.1517 44 H 0.1805 1.7233 -0.8074 H 1 UNL1 0.1692 45 H 0.2379 -3.0124 0.5818 H 1 UNL1 0.1573 46 H 0.1385 -3.1441 -1.1725 H 1 UNL1 0.1480 47 H -2.1551 2.2086 0.4815 H 1 UNL1 0.1395 48 H 2.2816 -2.2241 -1.4444 H 1 UNL1 0.1391 49 H 2.4766 -2.3606 0.3064 H 1 UNL1 0.1292 50 H -5.7773 -0.9169 0.5094 H 1 UNL1 0.1923 51 H 0.9996 -1.3954 2.0255 H 1 UNL1 0.1533 52 H 1.2046 0.3159 2.3312 H 1 UNL1 0.1753 53 H -0.4147 -0.3953 2.3640 H 1 UNL1 0.1406 54 H -5.4673 1.4129 1.6773 H 1 UNL1 0.1670 55 H -3.8650 2.1316 1.7158 H 1 UNL1 0.1487 56 H -2.3113 -3.1612 -0.7327 H 1 UNL1 0.1736 57 H -3.8816 -0.0799 -1.7855 H 1 UNL1 0.1632 58 H -5.4704 -0.8719 -1.9571 H 1 UNL1 0.1618 59 H -3.6053 0.0318 3.2429 H 1 UNL1 0.1462 60 H -5.1325 -0.6815 2.7309 H 1 UNL1 0.1573 61 H -3.6370 -1.5845 2.5180 H 1 UNL1 0.1540 62 H -3.8829 2.4922 -0.7390 H 1 UNL1 0.1501 63 H -5.6948 1.6236 -2.2021 H 1 UNL1 0.1218 64 H 4.2649 -1.1575 -0.9243 H 1 UNL1 0.1394 65 H 4.1971 0.4746 -1.5870 H 1 UNL1 0.1482 66 H 3.8754 2.1983 0.7598 H 1 UNL1 0.1637 67 H 2.5801 2.2537 -0.4531 H 1 UNL1 0.1500 68 H 2.2112 1.9756 1.2673 H 1 UNL1 0.1614 69 H 5.6446 1.3094 0.3302 H 1 UNL1 0.1560 70 H 5.6529 -0.2985 1.0332 H 1 UNL1 0.1493 71 H 6.8237 -1.2274 -0.9860 H 1 UNL1 0.1448 72 H 6.6631 0.3153 -1.8250 H 1 UNL1 0.1394 73 H 7.6965 -0.0426 1.8955 H 1 UNL1 0.1655 74 H 8.4130 -1.4298 1.0453 H 1 UNL1 0.1473 75 H 9.4120 -0.0348 1.5085 H 1 UNL1 0.1595 76 H 10.1924 0.5971 -0.8151 H 1 UNL1 0.1642 77 H 9.4671 -0.9082 -1.3958 H 1 UNL1 0.1540 78 H 9.0576 0.6309 -2.1647 H 1 UNL1 0.1463 @BOND 1 19 31 1 2 63 10 1 3 78 18 1 4 58 30 1 5 72 13 1 6 20 32 1 7 57 30 1 8 31 2 1 9 65 11 1 10 48 28 1 11 41 3 1 12 77 18 1 13 30 10 1 14 30 7 1 15 32 6 1 16 18 76 1 17 18 39 1 18 10 35 1 19 10 9 1 20 46 27 1 21 71 13 1 22 64 11 1 23 13 39 1 24 13 12 1 25 44 26 1 26 62 9 1 27 56 38 1 28 35 23 1 29 22 34 1 30 24 36 1 31 11 12 1 32 11 8 1 33 28 3 1 34 28 27 1 35 28 49 1 36 67 16 1 37 2 27 1 38 2 40 1 39 2 1 1 40 3 8 1 41 3 1 1 42 27 45 1 43 38 37 1 44 38 40 2 45 9 34 1 46 9 29 1 47 39 36 1 48 39 17 1 49 37 25 2 50 37 7 1 51 40 4 1 52 6 26 1 53 6 47 1 54 6 4 1 55 12 69 1 56 12 70 1 57 7 50 1 58 7 5 1 59 26 1 1 60 26 43 1 61 8 16 1 62 8 33 1 63 1 14 1 64 16 66 1 65 16 68 1 66 4 5 1 67 4 42 1 68 74 17 1 69 5 29 1 70 5 15 1 71 29 54 1 72 29 55 1 73 17 75 1 74 17 73 1 75 21 33 1 76 14 51 1 77 14 52 1 78 14 53 1 79 15 61 1 80 15 60 1 81 15 59 1