@MOLECULE gamma-(cholesteryloxy)butyric acid 80 83 0 0 0 SMALL GASTEIGER @ATOM 1 O 5.5800 0.1544 0.7006 O.3 1 UNL111111 -0.4357 2 O 10.9106 -1.2890 -0.9177 O.co2 1 UNL111111 -0.6470 3 O 10.6605 -0.2308 1.0664 O.co2 1 UNL111111 -0.6994 4 C -2.9532 1.0089 -0.3034 C.3 1 UNL111111 0.0770 5 C -2.1429 -0.1370 -0.9792 C.3 1 UNL111111 -0.1436 6 C -0.6662 0.2229 -1.1436 C.3 1 UNL111111 -0.1156 7 C -0.0685 0.4585 0.2645 C.3 1 UNL111111 -0.1357 8 C -4.3988 0.4248 -0.4120 C.3 1 UNL111111 -0.1561 9 C -2.4018 1.1416 1.1223 C.3 1 UNL111111 -0.3035 10 C 1.4286 0.8891 0.1600 C.3 1 UNL111111 0.0644 11 C -2.9473 -0.4563 -2.2455 C.3 1 UNL111111 -0.2739 12 C -0.8984 1.4714 1.0773 C.3 1 UNL111111 -0.2748 13 C -4.4184 -0.2284 -1.8259 C.3 1 UNL111111 -0.2816 14 C 0.0774 -0.9363 -1.8282 C.3 1 UNL111111 -0.2814 15 C -5.5570 1.4203 -0.2329 C.3 1 UNL111111 -0.0913 16 C -2.8490 2.3432 -1.0476 C.3 1 UNL111111 -0.4552 17 C 2.1666 -0.0282 -0.7897 C.2 1 UNL111111 0.0034 18 C 2.0423 0.7883 1.5812 C.3 1 UNL111111 -0.2886 19 C 1.5547 -0.8201 -1.6781 C.2 1 UNL111111 -0.2208 20 C 1.5723 2.3229 -0.3779 C.3 1 UNL111111 -0.4528 21 C 3.6631 0.0207 -0.7512 C.3 1 UNL111111 -0.3468 22 C 3.5662 0.9313 1.5920 C.3 1 UNL111111 -0.2996 23 C -6.9288 0.7559 -0.4979 C.3 1 UNL111111 -0.2859 24 C 4.1951 -0.1380 0.6844 C.3 1 UNL111111 0.1432 25 C -5.5498 2.0586 1.1602 C.3 1 UNL111111 -0.4558 26 C -7.2149 -0.4237 0.4395 C.3 1 UNL111111 -0.2960 27 C -8.5881 -1.0261 0.1268 C.3 1 UNL111111 -0.2444 28 C 6.4297 -0.9252 0.3084 C.3 1 UNL111111 -0.0069 29 C -8.8781 -2.2820 1.0042 C.3 1 UNL111111 -0.4970 30 C 7.8403 -0.3203 0.3201 C.3 1 UNL111111 -0.4346 31 C -7.9226 -3.4484 0.6874 C.3 1 UNL111111 -0.4073 32 C -8.7102 -1.8638 2.3524 C.3 1 UNL111111 0.6969 33 C 8.8789 -1.3415 0.3239 C.3 1 UNL111111 0.1223 34 C 10.3019 -0.9212 0.0884 C.2 1 UNL111111 0.5711 35 H -2.1947 -1.0346 -0.3104 H 1 UNL111111 0.1320 36 H -0.5527 1.1416 -1.7605 H 1 UNL111111 0.1460 37 H -0.0964 -0.5202 0.8040 H 1 UNL111111 0.1363 38 H -4.4944 -0.3706 0.3585 H 1 UNL111111 0.1169 39 H -2.5671 0.2074 1.6866 H 1 UNL111111 0.1288 40 H -2.9322 1.9315 1.6811 H 1 UNL111111 0.1321 41 H -2.6619 0.2075 -3.0781 H 1 UNL111111 0.1465 42 H -2.7742 -1.4846 -2.5940 H 1 UNL111111 0.1356 43 H -0.5109 1.5162 2.1130 H 1 UNL111111 0.1384 44 H -0.7667 2.4883 0.6605 H 1 UNL111111 0.1472 45 H -4.9235 0.4259 -2.5536 H 1 UNL111111 0.1364 46 H -4.9775 -1.1731 -1.8117 H 1 UNL111111 0.1151 47 H -0.2543 -1.9084 -1.4059 H 1 UNL111111 0.1413 48 H -0.1986 -0.9683 -2.9016 H 1 UNL111111 0.1414 49 H -5.4398 2.2374 -0.9916 H 1 UNL111111 0.1527 50 H -3.2774 2.2783 -2.0531 H 1 UNL111111 0.1458 51 H -1.8030 2.6563 -1.1663 H 1 UNL111111 0.1623 52 H -3.3639 3.1442 -0.5089 H 1 UNL111111 0.1389 53 H 1.7643 -0.1846 2.0294 H 1 UNL111111 0.1353 54 H 1.5952 1.5629 2.2311 H 1 UNL111111 0.1346 55 H 2.1231 -1.4537 -2.3574 H 1 UNL111111 0.1503 56 H 1.0768 2.4367 -1.3472 H 1 UNL111111 0.1432 57 H 2.6315 2.5803 -0.5150 H 1 UNL111111 0.1625 58 H 1.1547 3.0631 0.3090 H 1 UNL111111 0.1401 59 H 4.1149 -0.7534 -1.4050 H 1 UNL111111 0.1536 60 H 4.0236 0.9890 -1.1623 H 1 UNL111111 0.1715 61 H 3.8750 1.9396 1.2548 H 1 UNL111111 0.1578 62 H 3.9617 0.8336 2.6202 H 1 UNL111111 0.1506 63 H -7.7209 1.5223 -0.3954 H 1 UNL111111 0.1409 64 H -6.9729 0.4174 -1.5513 H 1 UNL111111 0.1469 65 H 4.0055 -1.1594 1.0747 H 1 UNL111111 0.1124 66 H -5.4382 1.3140 1.9530 H 1 UNL111111 0.1357 67 H -6.4652 2.6279 1.3528 H 1 UNL111111 0.1401 68 H -4.7126 2.7638 1.2599 H 1 UNL111111 0.1629 69 H -6.4171 -1.1835 0.3117 H 1 UNL111111 0.1590 70 H -7.1523 -0.0794 1.4899 H 1 UNL111111 0.1380 71 H -9.3858 -0.2741 0.2621 H 1 UNL111111 0.1553 72 H -8.6426 -1.3105 -0.9475 H 1 UNL111111 0.1818 73 H 6.3299 -1.7473 1.0358 H 1 UNL111111 0.1221 74 H 6.1484 -1.2802 -0.6950 H 1 UNL111111 0.1096 75 H -9.9295 -2.6263 0.7725 H 1 UNL111111 0.2362 76 H 7.9747 0.2776 1.2653 H 1 UNL111111 0.2188 77 H 7.9418 0.4396 -0.4825 H 1 UNL111111 0.1750 78 H -7.8899 -3.6524 -0.3970 H 1 UNL111111 0.1887 79 H -8.2407 -4.3831 1.1687 H 1 UNL111111 0.1661 80 H -6.8842 -3.2441 0.9879 H 1 UNL111111 0.1705 @BOND 1 79 31 1 2 78 31 1 3 75 29 1 4 31 29 1 5 31 80 1 6 29 27 1 7 29 32 1 8 72 27 1 9 27 71 1 10 27 26 1 11 46 13 1 12 42 11 1 13 69 26 1 14 64 23 1 15 26 23 1 16 26 70 1 17 13 45 1 18 13 11 1 19 13 8 1 20 11 41 1 21 11 5 1 22 47 14 1 23 23 63 1 24 23 15 1 25 48 14 1 26 38 8 1 27 35 5 1 28 14 19 1 29 14 6 1 30 8 15 1 31 8 4 1 32 55 19 1 33 5 6 1 34 5 4 1 35 15 49 1 36 15 25 1 37 19 17 2 38 6 36 1 39 6 7 1 40 4 16 1 41 4 9 1 42 50 16 1 43 66 25 1 44 37 7 1 45 39 9 1 46 25 67 1 47 25 68 1 48 59 21 1 49 16 51 1 50 16 52 1 51 17 21 1 52 17 10 1 53 7 12 1 54 7 10 1 55 9 40 1 56 9 12 1 57 74 28 1 58 65 24 1 59 21 24 1 60 21 60 1 61 12 43 1 62 12 44 1 63 10 18 1 64 10 20 1 65 73 28 1 66 53 18 1 67 24 1 1 68 24 22 1 69 56 20 1 70 28 1 1 71 28 30 1 72 18 22 1 73 18 54 1 74 33 30 1 75 33 34 1 76 20 57 1 77 20 58 1 78 2 34 ar 79 22 62 1 80 22 61 1 81 30 77 1 82 30 76 1 83 34 3 ar