@MOLECULE (3alpha,4beta,9s)-6'-methoxycinchonan-9-ol 48 51 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C 1.2117 0.1387 0.3603 C.3 1 UNL1 -0.0115 2 C 3.5429 0.4031 -0.5250 C.3 1 UNL1 -0.0847 3 C 3.6765 -1.1436 -0.5275 C.3 1 UNL1 -0.1771 4 C 0.3150 1.1419 1.1345 C.3 1 UNL1 0.1223 5 C -0.9221 2.7926 -0.2815 C.ar 1 UNL1 -0.2183 6 C -1.9938 -0.6702 0.6183 C.ar 1 UNL1 -0.2767 7 C -2.0404 3.1395 -1.0986 C.ar 1 UNL1 0.0479 8 C -4.0966 0.1862 -1.0506 C.ar 1 UNL1 -0.0800 9 C -4.1343 -1.0702 -0.5073 C.ar 1 UNL1 -0.2639 10 C -4.0820 -3.6020 0.7327 C.3 1 UNL1 -0.2072 11 H 1.6704 2.5828 0.9054 H 1 UNL1 0.3147 12 C -0.8621 1.5441 0.2799 C.ar 1 UNL1 -0.0210 13 C -3.0718 -1.4878 0.3337 C.ar 1 UNL1 0.2478 14 O 1.0042 2.2906 1.5640 O.3 1 UNL1 -0.5443 15 O -2.9986 -2.7062 0.9344 O.3 1 UNL1 -0.3011 16 C 3.3342 -1.7065 -1.8699 C.2 1 UNL1 -0.1277 17 C 2.0730 0.8113 -0.7388 C.3 1 UNL1 -0.3255 18 C 2.7364 -1.7095 0.5784 C.3 1 UNL1 -0.1237 19 C 3.9925 0.9075 0.8606 C.3 1 UNL1 -0.3297 20 C 3.0827 0.2543 1.9327 C.3 1 UNL1 -0.1204 21 C 4.2470 -2.2270 -2.6894 C.2 1 UNL1 -0.3316 22 C -1.9350 0.6240 0.0563 C.ar 1 UNL1 -0.0241 23 C -3.0008 1.0566 -0.7769 C.ar 1 UNL1 0.0900 24 N -3.0342 2.3099 -1.3448 N.ar 1 UNL1 -0.3612 25 N 2.0515 -0.6217 1.3242 N.3 1 UNL1 -0.3868 26 H 0.5295 -0.6120 -0.1269 H 1 UNL1 0.1559 27 H 4.1802 0.8349 -1.3239 H 1 UNL1 0.1365 28 H 4.7304 -1.3990 -0.2638 H 1 UNL1 0.1436 29 H 1.7265 0.5013 -1.7404 H 1 UNL1 0.1511 30 H 1.9742 1.9101 -0.7320 H 1 UNL1 0.1356 31 H -0.0211 0.7007 2.1100 H 1 UNL1 0.1800 32 H 1.9680 -2.3862 0.1523 H 1 UNL1 0.1470 33 H 3.3127 -2.3180 1.3038 H 1 UNL1 0.1393 34 H 5.0501 0.6552 1.0405 H 1 UNL1 0.1394 35 H 3.9341 2.0061 0.9139 H 1 UNL1 0.1379 36 H 3.6807 -0.3566 2.6387 H 1 UNL1 0.1349 37 H 2.5716 1.0246 2.5499 H 1 UNL1 0.1646 38 H 2.2785 -1.6602 -2.1385 H 1 UNL1 0.1477 39 H -0.1495 3.5381 -0.1085 H 1 UNL1 0.1713 40 H -1.2064 -1.0277 1.2823 H 1 UNL1 0.1895 41 H -2.1014 4.1339 -1.5561 H 1 UNL1 0.1681 42 H -4.8945 0.5559 -1.6988 H 1 UNL1 0.1732 43 H 5.2987 -2.2908 -2.4596 H 1 UNL1 0.1447 44 H 4.0101 -2.6319 -3.6612 H 1 UNL1 0.1474 45 H -4.9672 -1.7355 -0.7145 H 1 UNL1 0.1646 46 H -3.7739 -4.4719 1.3295 H 1 UNL1 0.1528 47 H -5.0154 -3.1860 1.1235 H 1 UNL1 0.1353 48 H -4.1726 -3.8785 -0.3218 H 1 UNL1 0.1336 @BOND 1 44 21 1 2 21 43 1 3 21 16 2 4 38 16 1 5 16 3 1 6 29 17 1 7 42 8 1 8 41 7 1 9 24 7 ar 10 24 23 ar 11 27 2 1 12 7 5 ar 13 8 23 ar 14 8 9 ar 15 23 22 ar 16 17 30 1 17 17 2 1 18 17 1 1 19 45 9 1 20 3 2 1 21 3 28 1 22 3 18 1 23 2 19 1 24 9 13 ar 25 48 10 1 26 5 39 1 27 5 12 ar 28 26 1 1 29 22 12 ar 30 22 6 ar 31 32 18 1 32 12 4 1 33 13 6 ar 34 13 15 1 35 1 4 1 36 1 25 1 37 18 33 1 38 18 25 1 39 6 40 1 40 10 15 1 41 10 47 1 42 10 46 1 43 19 35 1 44 19 34 1 45 19 20 1 46 11 14 1 47 4 14 1 48 4 31 1 49 25 20 1 50 20 37 1 51 20 36 1