@MOLECULE 4-[(3beta)-cholest-5-en-3-yloxy]-4-oxobutanoic acid 85 88 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C -4.3716 -0.4752 0.6841 C.3 1 UNL1 0.1651 2 C -1.4656 -0.6168 0.0801 C.3 1 UNL1 0.0658 3 C -0.0467 -0.3638 0.6808 C.3 1 UNL1 -0.1311 4 C 0.5966 0.8703 0.0036 C.3 1 UNL1 -0.1181 5 C 2.0260 1.0244 0.5177 C.3 1 UNL1 -0.1447 6 C 2.8940 -0.2269 0.1863 C.3 1 UNL1 0.0754 7 C 4.3021 0.2644 0.6427 C.3 1 UNL1 -0.1459 8 C 5.5088 -0.4998 0.0661 C.3 1 UNL1 -0.0911 9 C 6.8324 0.1259 0.5607 C.3 1 UNL1 -0.2907 10 C 7.9775 -0.1846 -0.4129 C.3 1 UNL1 -0.2688 11 C 9.2889 0.4469 0.0694 C.3 1 UNL1 -0.2896 12 C -7.9307 -0.4140 -0.2688 C.3 1 UNL1 -0.3382 13 C -9.0787 0.5607 -0.0323 C.3 1 UNL1 -0.3325 14 C 11.5946 1.1693 -0.6297 C.3 1 UNL1 -0.4579 15 C 10.9213 -1.2336 -0.8983 C.3 1 UNL1 -0.4538 16 C 5.4774 -1.9799 0.4699 C.3 1 UNL1 -0.4534 17 C 2.9020 -0.5715 -1.3078 C.3 1 UNL1 -0.4573 18 C -1.3812 -1.1744 -1.3518 C.3 1 UNL1 -0.4541 19 O -6.5436 1.1052 1.0229 O.2 1 UNL1 -0.5157 20 O -10.4138 -0.8091 -1.5426 O.2 1 UNL1 -0.5084 21 C -3.6566 -1.8257 0.6298 C.3 1 UNL1 -0.3062 22 C -2.1894 -1.6261 1.0070 C.3 1 UNL1 -0.2851 23 C 4.3172 1.7643 0.2190 C.3 1 UNL1 -0.2793 24 C 2.8535 2.1955 -0.0259 C.3 1 UNL1 -0.2804 25 C 2.2999 -1.3801 1.0060 C.3 1 UNL1 -0.2982 26 C 0.8387 -1.6226 0.5908 C.3 1 UNL1 -0.2795 27 C -0.2342 2.1178 0.3515 C.3 1 UNL1 -0.2847 28 C -3.7213 0.5587 -0.2373 C.3 1 UNL1 -0.3421 29 O -11.3309 0.9522 -0.5311 O.3 1 UNL1 -0.5638 30 C -6.6795 0.0912 0.3882 C.2 1 UNL1 0.6168 31 C -10.2876 0.1211 -0.7912 C.2 1 UNL1 0.6455 32 O -5.6779 -0.7840 0.1603 O.3 1 UNL1 -0.4636 33 H -12.1602 0.7129 -1.0129 H 1 UNL1 0.3569 34 C 10.4305 0.2185 -0.9401 C.3 1 UNL1 -0.0600 35 C -1.6911 1.8868 0.1411 C.2 1 UNL1 -0.1896 36 C -2.2493 0.6758 0.0268 C.2 1 UNL1 -0.0217 37 H -4.4823 -0.0933 1.7214 H 1 UNL1 0.1404 38 H -0.1758 -0.1166 1.7637 H 1 UNL1 0.1392 39 H 0.5983 0.7367 -1.1013 H 1 UNL1 0.1432 40 H 1.9794 1.1277 1.6319 H 1 UNL1 0.1370 41 H 4.3501 0.2023 1.7527 H 1 UNL1 0.1327 42 H 5.4774 -0.4298 -1.0475 H 1 UNL1 0.1372 43 H -4.1425 -2.5467 1.3132 H 1 UNL1 0.1474 44 H -3.7499 -2.2673 -0.3819 H 1 UNL1 0.1586 45 H -1.6666 -2.6005 0.9760 H 1 UNL1 0.1433 46 H -2.1192 -1.2752 2.0553 H 1 UNL1 0.1436 47 H 4.7804 2.3794 1.0046 H 1 UNL1 0.1305 48 H 4.9186 1.9100 -0.6919 H 1 UNL1 0.1377 49 H 2.6602 2.3590 -1.0978 H 1 UNL1 0.1375 50 H 2.6141 3.1406 0.4817 H 1 UNL1 0.1318 51 H 6.7324 1.2207 0.6681 H 1 UNL1 0.1385 52 H 7.0739 -0.2477 1.5720 H 1 UNL1 0.1389 53 H 8.0999 -1.2783 -0.5201 H 1 UNL1 0.1367 54 H 7.7263 0.1926 -1.4221 H 1 UNL1 0.1346 55 H 9.1428 1.5323 0.2258 H 1 UNL1 0.1370 56 H 9.5684 0.0366 1.0561 H 1 UNL1 0.1378 57 H 10.0526 0.4406 -1.9671 H 1 UNL1 0.1286 58 H 11.9767 1.0150 0.3849 H 1 UNL1 0.1444 59 H 12.4284 1.0149 -1.3225 H 1 UNL1 0.1425 60 H 11.2876 2.2168 -0.7132 H 1 UNL1 0.1409 61 H 10.1147 -1.9354 -1.1342 H 1 UNL1 0.1420 62 H 11.7257 -1.4008 -1.6222 H 1 UNL1 0.1408 63 H 11.3084 -1.4971 0.0915 H 1 UNL1 0.1440 64 H 6.4153 -2.4820 0.2074 H 1 UNL1 0.1439 65 H 5.3326 -2.0985 1.5487 H 1 UNL1 0.1429 66 H 4.6699 -2.5172 -0.0388 H 1 UNL1 0.1424 67 H 2.8821 -2.3071 0.8630 H 1 UNL1 0.1389 68 H 2.3572 -1.1529 2.0858 H 1 UNL1 0.1366 69 H 0.4119 -2.4174 1.2311 H 1 UNL1 0.1315 70 H 0.8254 -2.0248 -0.4399 H 1 UNL1 0.1433 71 H 3.3678 0.2259 -1.8972 H 1 UNL1 0.1472 72 H 3.4542 -1.4973 -1.4990 H 1 UNL1 0.1431 73 H 1.8894 -0.7131 -1.7005 H 1 UNL1 0.1467 74 H -0.0582 2.4140 1.4077 H 1 UNL1 0.1506 75 H 0.1140 2.9756 -0.2590 H 1 UNL1 0.1454 76 H -2.2889 2.7959 0.0926 H 1 UNL1 0.1466 77 H -3.8868 0.2745 -1.2988 H 1 UNL1 0.1641 78 H -4.2367 1.5352 -0.1141 H 1 UNL1 0.1647 79 H -2.3712 -1.2389 -1.8164 H 1 UNL1 0.1482 80 H -0.7657 -0.5308 -1.9904 H 1 UNL1 0.1492 81 H -0.9517 -2.1807 -1.3708 H 1 UNL1 0.1446 82 H -8.1803 -1.4312 0.1099 H 1 UNL1 0.1907 83 H -7.7531 -0.5696 -1.3589 H 1 UNL1 0.1959 84 H -9.3111 0.6548 1.0542 H 1 UNL1 0.1966 85 H -8.7930 1.5985 -0.3293 H 1 UNL1 0.2001 @BOND 1 80 18 1 2 57 34 1 3 71 17 1 4 79 18 1 5 73 17 1 6 62 15 1 7 20 31 2 8 72 17 1 9 54 10 1 10 81 18 1 11 83 12 1 12 18 2 1 13 59 14 1 14 17 6 1 15 77 28 1 16 61 15 1 17 39 4 1 18 49 24 1 19 42 8 1 20 33 29 1 21 34 15 1 22 34 14 1 23 34 11 1 24 15 63 1 25 31 29 1 26 31 13 1 27 60 14 1 28 48 23 1 29 14 58 1 30 53 10 1 31 70 26 1 32 10 11 1 33 10 9 1 34 44 21 1 35 85 13 1 36 12 13 1 37 12 82 1 38 12 30 1 39 75 27 1 40 28 78 1 41 28 36 1 42 28 1 1 43 66 16 1 44 13 84 1 45 24 23 1 46 24 50 1 47 24 5 1 48 4 27 1 49 4 5 1 50 4 3 1 51 36 2 1 52 36 35 2 53 8 16 1 54 8 9 1 55 8 7 1 56 11 55 1 57 11 56 1 58 2 3 1 59 2 22 1 60 76 35 1 61 35 27 1 62 32 30 1 63 32 1 1 64 6 5 1 65 6 7 1 66 6 25 1 67 64 16 1 68 23 7 1 69 23 47 1 70 27 74 1 71 30 19 2 72 16 65 1 73 5 40 1 74 9 51 1 75 9 52 1 76 26 3 1 77 26 25 1 78 26 69 1 79 21 1 1 80 21 22 1 81 21 43 1 82 7 41 1 83 3 38 1 84 1 37 1 85 67 25 1 86 45 22 1 87 25 68 1 88 22 46 1