@MOLECULE (3beta)-3-(sulfooxy)chol-5-en-24-oic acid 69 72 0 0 0 SMALL GASTEIGER @ATOM 1 S -7.1011 0.6143 0.3695 S.O2 1 UNL1111111111 2.5581 2 O -5.9355 -0.5323 0.3785 O.3 1 UNL1111111111 -0.7373 3 O 8.2275 1.6616 2.3220 O.3 1 UNL1111111111 -0.5788 4 O -7.0132 1.0779 1.9504 O.3 1 UNL1111111111 -0.8326 5 O 8.9761 1.1411 0.2910 O.2 1 UNL1111111111 -0.5081 6 O -6.6822 1.7130 -0.4458 O.2 1 UNL1111111111 -0.8688 7 O -8.3693 -0.0361 0.2178 O.2 1 UNL1111111111 -0.8792 8 C 2.6400 -0.6917 -0.4823 C.3 1 UNL1111111111 0.0722 9 C 1.8145 0.6172 -0.6660 C.3 1 UNL1111111111 -0.1476 10 C 0.3575 0.3286 -1.0205 C.3 1 UNL1111111111 -0.1162 11 C -0.2759 -0.4750 0.1408 C.3 1 UNL1111111111 -0.1356 12 C 4.0660 -0.0917 -0.2865 C.3 1 UNL1111111111 -0.1431 13 C 2.0499 -1.4008 0.7444 C.3 1 UNL1111111111 -0.3002 14 C -1.7497 -0.8571 -0.2035 C.3 1 UNL1111111111 0.0604 15 C 2.6452 1.4373 -1.6619 C.3 1 UNL1111111111 -0.2812 16 C 0.5618 -1.7144 0.5117 C.3 1 UNL1111111111 -0.2786 17 C 4.1081 1.0825 -1.3095 C.3 1 UNL1111111111 -0.2766 18 C -0.4071 1.6511 -1.2000 C.3 1 UNL1111111111 -0.2883 19 C 2.5994 -1.6097 -1.7077 C.3 1 UNL1111111111 -0.4584 20 C 5.2558 -1.0473 -0.4762 C.3 1 UNL1111111111 -0.0906 21 C -2.4902 0.3493 -0.7351 C.2 1 UNL1111111111 -0.0242 22 C -2.4166 -1.3522 1.1065 C.3 1 UNL1111111111 -0.2917 23 C -1.8820 1.4524 -1.1866 C.2 1 UNL1111111111 -0.1931 24 C -1.8146 -1.9553 -1.2791 C.3 1 UNL1111111111 -0.4560 25 C -3.9851 0.2505 -0.8038 C.3 1 UNL1111111111 -0.3533 26 C -3.9281 -1.5362 0.9778 C.3 1 UNL1111111111 -0.3033 27 C -4.5531 -0.2060 0.5416 C.3 1 UNL1111111111 0.2326 28 C 6.5997 -0.2985 -0.3377 C.3 1 UNL1111111111 -0.2712 29 C 5.2096 -2.2176 0.5134 C.3 1 UNL1111111111 -0.4540 30 C 6.7896 0.3428 1.0384 C.3 1 UNL1111111111 -0.3420 31 C 8.1004 1.0531 1.1085 C.2 1 UNL1111111111 0.6464 32 H 1.8210 1.1665 0.3112 H 1 UNL1111111111 0.1370 33 H 0.2950 -0.2586 -1.9632 H 1 UNL1111111111 0.1437 34 H -0.3028 0.1988 1.0333 H 1 UNL1111111111 0.1385 35 H 4.1122 0.3264 0.7453 H 1 UNL1111111111 0.1316 36 H 2.1694 -0.7726 1.6455 H 1 UNL1111111111 0.1365 37 H 2.5930 -2.3389 0.9565 H 1 UNL1111111111 0.1389 38 H 2.4514 2.5154 -1.5702 H 1 UNL1111111111 0.1340 39 H 2.4071 1.1646 -2.7021 H 1 UNL1111111111 0.1386 40 H 0.4788 -2.4798 -0.2831 H 1 UNL1111111111 0.1441 41 H 0.1468 -2.1801 1.4253 H 1 UNL1111111111 0.1326 42 H 4.6612 0.7963 -2.2176 H 1 UNL1111111111 0.1372 43 H 4.6347 1.9483 -0.8822 H 1 UNL1111111111 0.1333 44 H -0.0904 2.1333 -2.1477 H 1 UNL1111111111 0.1484 45 H -0.1290 2.3668 -0.3964 H 1 UNL1111111111 0.1511 46 H 3.1362 -2.5454 -1.5214 H 1 UNL1111111111 0.1427 47 H 1.5731 -1.8753 -1.9846 H 1 UNL1111111111 0.1483 48 H 3.0538 -1.1294 -2.5813 H 1 UNL1111111111 0.1485 49 H 5.2162 -1.4647 -1.5141 H 1 UNL1111111111 0.1395 50 H -2.1990 -0.6340 1.9207 H 1 UNL1111111111 0.1413 51 H -1.9560 -2.3092 1.4157 H 1 UNL1111111111 0.1417 52 H -2.4531 2.2977 -1.5710 H 1 UNL1111111111 0.1503 53 H -1.4061 -2.9041 -0.9183 H 1 UNL1111111111 0.1451 54 H -2.8479 -2.1476 -1.5899 H 1 UNL1111111111 0.1501 55 H -1.2546 -1.6632 -2.1747 H 1 UNL1111111111 0.1505 56 H -4.4398 1.2204 -1.1079 H 1 UNL1111111111 0.1808 57 H -4.2811 -0.4626 -1.6029 H 1 UNL1111111111 0.1682 58 H -4.1751 -2.3299 0.2464 H 1 UNL1111111111 0.1598 59 H -4.3673 -1.8721 1.9353 H 1 UNL1111111111 0.1481 60 H -4.4497 0.5739 1.3288 H 1 UNL1111111111 0.1282 61 H 7.4329 -1.0021 -0.5412 H 1 UNL1111111111 0.1522 62 H 6.6837 0.4748 -1.1272 H 1 UNL1111111111 0.1519 63 H 5.0190 -1.8790 1.5368 H 1 UNL1111111111 0.1434 64 H 4.4186 -2.9291 0.2499 H 1 UNL1111111111 0.1444 65 H 6.1532 -2.7749 0.5160 H 1 UNL1111111111 0.1459 66 H 5.9653 1.0563 1.2629 H 1 UNL1111111111 0.1833 67 H 6.7336 -0.4225 1.8438 H 1 UNL1111111111 0.1831 68 H 9.0761 2.1505 2.4360 H 1 UNL1111111111 0.3553 69 H -7.7239 0.7658 2.5294 H 1 UNL1111111111 0.3921 @BOND 1 1 2 1 2 1 4 1 3 1 6 2 4 1 7 2 5 2 27 1 6 3 31 1 7 3 68 1 8 4 69 1 9 5 31 2 10 8 9 1 11 8 12 1 12 8 13 1 13 8 19 1 14 9 10 1 15 9 15 1 16 9 32 1 17 10 11 1 18 10 18 1 19 10 33 1 20 11 14 1 21 11 16 1 22 11 34 1 23 12 17 1 24 12 20 1 25 12 35 1 26 13 16 1 27 13 36 1 28 13 37 1 29 14 21 1 30 14 22 1 31 14 24 1 32 15 17 1 33 15 38 1 34 15 39 1 35 16 40 1 36 16 41 1 37 17 42 1 38 17 43 1 39 18 23 1 40 18 44 1 41 18 45 1 42 19 46 1 43 19 47 1 44 19 48 1 45 20 28 1 46 20 29 1 47 20 49 1 48 21 23 2 49 21 25 1 50 22 26 1 51 22 50 1 52 22 51 1 53 23 52 1 54 24 53 1 55 24 54 1 56 24 55 1 57 25 27 1 58 25 56 1 59 25 57 1 60 26 27 1 61 26 58 1 62 26 59 1 63 27 60 1 64 28 30 1 65 28 61 1 66 28 62 1 67 29 63 1 68 29 64 1 69 29 65 1 70 30 31 1 71 30 66 1 72 30 67 1