@MOLECULE (17alpha)-7-ethyl-3,7-dihydroxycholan-24-oic acid 74 77 0 0 0 SMALL USER_CHARGES @ATOM 1 O 2.0468 2.9365 1.0572 O.3 1 UNL11111111 -0.5884 2 O 5.5184 -1.8446 -1.8647 O.3 1 UNL11111111 -0.5653 3 O -7.4649 -1.5204 0.2104 O.3 1 UNL11111111 -0.5772 4 O -5.7151 -2.7892 -0.3204 O.2 1 UNL11111111 -0.5109 5 C 1.0239 0.8075 0.6326 C.3 1 UNL11111111 -0.1934 6 C -0.3743 1.2583 0.2009 C.3 1 UNL11111111 -0.1323 7 C 1.2762 -0.6027 0.0368 C.3 1 UNL11111111 -0.1343 8 C -1.4825 0.3042 0.7318 C.3 1 UNL11111111 0.0733 9 C 2.6793 -1.1542 0.4396 C.3 1 UNL11111111 0.0618 10 C 2.1428 1.7987 0.2108 C.3 1 UNL11111111 0.3077 11 C 3.7386 -0.1368 -0.0598 C.3 1 UNL11111111 -0.1129 12 C -2.7932 1.0777 0.3563 C.3 1 UNL11111111 -0.1402 13 C 0.1598 -1.5829 0.4470 C.3 1 UNL11111111 -0.2733 14 C -1.2447 -1.0678 0.0941 C.3 1 UNL11111111 -0.2957 15 C -0.8531 2.6400 0.6667 C.3 1 UNL11111111 -0.2866 16 C 3.5233 1.2306 0.5879 C.3 1 UNL11111111 -0.3253 17 C -2.3937 2.5638 0.5862 C.3 1 UNL11111111 -0.2798 18 C 2.9345 -2.4869 -0.3071 C.3 1 UNL11111111 -0.2872 19 C -1.4790 0.1550 2.2640 C.3 1 UNL11111111 -0.4618 20 C 5.1730 -0.6195 0.1927 C.3 1 UNL11111111 -0.3422 21 C -3.3229 0.7774 -1.0639 C.3 1 UNL11111111 -0.0914 22 C 2.7698 -1.3875 1.9520 C.3 1 UNL11111111 -0.4556 23 C 2.0431 2.2317 -1.2650 C.3 1 UNL11111111 -0.3215 24 C 4.3561 -3.0157 -0.0958 C.3 1 UNL11111111 -0.3300 25 C 5.4292 -1.9826 -0.4621 C.3 1 UNL11111111 0.1691 26 C -4.1757 -0.5117 -1.0758 C.3 1 UNL11111111 -0.2800 27 C -4.1506 1.9224 -1.6650 C.3 1 UNL11111111 -0.4523 28 C 3.1413 3.2157 -1.6611 C.3 1 UNL11111111 -0.4276 29 C -5.5231 -0.3527 -0.3655 C.3 1 UNL11111111 -0.3404 30 C -6.1703 -1.6852 -0.1812 C.2 1 UNL11111111 0.6474 31 H 1.0578 0.7527 1.7483 H 1 UNL11111111 0.1629 32 H -0.4179 1.2340 -0.9172 H 1 UNL11111111 0.1344 33 H 1.2535 -0.5105 -1.0763 H 1 UNL11111111 0.1313 34 H 3.6095 -0.0240 -1.1666 H 1 UNL11111111 0.1306 35 H -3.5935 0.8111 1.0809 H 1 UNL11111111 0.1325 36 H 0.2161 -1.7890 1.5321 H 1 UNL11111111 0.1436 37 H 0.3156 -2.5578 -0.0530 H 1 UNL11111111 0.1353 38 H -1.3491 -1.0149 -1.0052 H 1 UNL11111111 0.1387 39 H -2.0008 -1.7960 0.4446 H 1 UNL11111111 0.1424 40 H -0.4635 3.4516 0.0349 H 1 UNL11111111 0.1230 41 H -0.5159 2.8469 1.6975 H 1 UNL11111111 0.1499 42 H 3.6000 1.1692 1.6914 H 1 UNL11111111 0.1612 43 H 4.3157 1.9423 0.2915 H 1 UNL11111111 0.1556 44 H -2.8480 2.9343 1.5191 H 1 UNL11111111 0.1320 45 H -2.7649 3.2261 -0.2075 H 1 UNL11111111 0.1385 46 H 2.7404 -2.3538 -1.3873 H 1 UNL11111111 0.1322 47 H 2.2127 -3.2536 0.0330 H 1 UNL11111111 0.1399 48 H -1.6596 1.1116 2.7649 H 1 UNL11111111 0.1468 49 H -2.2536 -0.5466 2.5899 H 1 UNL11111111 0.1423 50 H -0.5196 -0.2201 2.6361 H 1 UNL11111111 0.1502 51 H 5.8922 0.1180 -0.2158 H 1 UNL11111111 0.1529 52 H 5.3807 -0.6766 1.2760 H 1 UNL11111111 0.1491 53 H -2.4429 0.6122 -1.7353 H 1 UNL11111111 0.1380 54 H 2.4542 -0.5042 2.5191 H 1 UNL11111111 0.1505 55 H 2.1381 -2.2243 2.2679 H 1 UNL11111111 0.1426 56 H 3.7937 -1.6212 2.2627 H 1 UNL11111111 0.1470 57 H 1.0539 2.6929 -1.4519 H 1 UNL11111111 0.1427 58 H 2.0799 1.3384 -1.9163 H 1 UNL11111111 0.1463 59 H 4.4922 -3.3316 0.9550 H 1 UNL11111111 0.1455 60 H 4.5090 -3.9262 -0.7085 H 1 UNL11111111 0.1486 61 H 6.4489 -2.3604 -0.2134 H 1 UNL11111111 0.1309 62 H 1.4187 3.5941 0.7121 H 1 UNL11111111 0.3176 63 H -4.3419 -0.8295 -2.1240 H 1 UNL11111111 0.1464 64 H -3.6131 -1.3469 -0.6102 H 1 UNL11111111 0.1621 65 H -4.8782 2.3198 -0.9500 H 1 UNL11111111 0.1446 66 H -3.5129 2.7526 -1.9887 H 1 UNL11111111 0.1432 67 H -4.7024 1.5880 -2.5515 H 1 UNL11111111 0.1445 68 H 3.2678 4.0000 -0.9033 H 1 UNL11111111 0.1531 69 H 4.1109 2.7166 -1.7753 H 1 UNL11111111 0.1453 70 H 2.9124 3.7055 -2.6134 H 1 UNL11111111 0.1375 71 H 4.6765 -1.5265 -2.2406 H 1 UNL11111111 0.3139 72 H -5.3959 0.1368 0.6266 H 1 UNL11111111 0.1829 73 H -6.1964 0.3266 -0.9325 H 1 UNL11111111 0.1823 74 H -7.9479 -2.3682 0.3574 H 1 UNL11111111 0.3553 @BOND 1 70 28 1 2 67 27 1 3 71 2 1 4 63 26 1 5 66 27 1 6 58 23 1 7 2 25 1 8 69 28 1 9 53 21 1 10 27 21 1 11 27 65 1 12 28 23 1 13 28 68 1 14 57 23 1 15 46 18 1 16 23 10 1 17 34 11 1 18 33 7 1 19 26 21 1 20 26 64 1 21 26 29 1 22 21 12 1 23 38 14 1 24 73 29 1 25 32 6 1 26 60 24 1 27 25 61 1 28 25 24 1 29 25 20 1 30 29 30 1 31 29 72 1 32 4 30 2 33 18 24 1 34 18 47 1 35 18 9 1 36 51 20 1 37 45 17 1 38 30 3 1 39 24 59 1 40 11 20 1 41 11 9 1 42 11 16 1 43 37 13 1 44 40 15 1 45 7 9 1 46 7 13 1 47 7 5 1 48 14 39 1 49 14 13 1 50 14 8 1 51 20 52 1 52 6 5 1 53 6 15 1 54 6 8 1 55 3 74 1 56 10 16 1 57 10 5 1 58 10 1 1 59 43 16 1 60 12 17 1 61 12 8 1 62 12 35 1 63 9 22 1 64 13 36 1 65 17 15 1 66 17 44 1 67 16 42 1 68 5 31 1 69 15 41 1 70 62 1 1 71 8 19 1 72 22 56 1 73 22 55 1 74 22 54 1 75 19 49 1 76 19 50 1 77 19 48 1