@MOLECULE 3-acetyl aleuritolic acid 86 90 0 0 0 SMALL GASTEIGER @ATOM 1 O -6.4525 -0.2983 0.1595 O.3 1 UNL1111111111 -0.4461 2 O 5.3646 1.5390 -1.2738 O.3 1 UNL1111111111 -0.5627 3 O 6.0060 2.4116 0.6558 O.2 1 UNL1111111111 -0.5349 4 O -6.8665 -2.1038 1.4355 O.2 1 UNL1111111111 -0.5239 5 C -0.7971 -0.2338 -0.3676 C.3 1 UNL1111111111 -0.1444 6 C -2.3098 -0.1314 -0.7621 C.3 1 UNL1111111111 0.0768 7 C -0.0104 1.1006 -0.4465 C.3 1 UNL1111111111 0.0788 8 C -2.9376 0.9118 0.2063 C.3 1 UNL1111111111 -0.1466 9 C 2.0460 -0.4634 -0.0141 C.3 1 UNL1111111111 0.0754 10 C 1.3571 0.8750 0.1780 C.2 1 UNL1111111111 -0.0356 11 C 3.5355 -0.1253 -0.3772 C.3 1 UNL1111111111 -0.1289 12 C -0.0943 -1.3738 -1.1240 C.3 1 UNL1111111111 -0.2768 13 C -0.7758 2.1722 0.3745 C.3 1 UNL1111111111 -0.2966 14 C -4.4863 1.0114 0.1742 C.3 1 UNL1111111111 0.0669 15 C 1.4266 -1.2170 -1.2105 C.3 1 UNL1111111111 -0.2937 16 C -2.2579 2.2718 0.0056 C.3 1 UNL1111111111 -0.2736 17 C 4.2664 0.6932 0.7070 C.3 1 UNL1111111111 0.0058 18 C -2.9627 -1.5091 -0.4737 C.3 1 UNL1111111111 -0.2938 19 C -5.0403 -0.4201 0.4019 C.3 1 UNL1111111111 0.1153 20 C 4.3901 -1.2897 -0.9225 C.3 1 UNL1111111111 -0.3091 21 C -2.4936 0.2046 -2.2450 C.3 1 UNL1111111111 -0.4570 22 C 0.2240 1.6352 -1.8688 C.3 1 UNL1111111111 -0.4527 23 C -4.4877 -1.4608 -0.5695 C.3 1 UNL1111111111 -0.3199 24 C 3.3086 1.6020 1.5212 C.3 1 UNL1111111111 -0.2889 25 C 1.9961 1.8360 0.8581 C.2 1 UNL1111111111 -0.2198 26 C 1.8738 -1.3021 1.2546 C.3 1 UNL1111111111 -0.4548 27 C 5.3815 -2.0302 0.0016 C.3 1 UNL1111111111 0.1241 28 C 5.0648 -0.1819 1.6924 C.3 1 UNL1111111111 -0.2822 29 C 6.0811 -1.0543 0.9610 C.3 1 UNL1111111111 -0.2965 30 C -5.0566 1.6195 -1.1078 C.3 1 UNL1111111111 -0.4505 31 C -4.9614 1.8721 1.3645 C.3 1 UNL1111111111 -0.4678 32 C 5.2898 1.6316 0.0800 C.2 1 UNL1111111111 0.6283 33 C 4.7024 -3.1589 0.7915 C.3 1 UNL1111111111 -0.4685 34 C 6.4598 -2.6810 -0.8964 C.3 1 UNL1111111111 -0.4731 35 C -7.2680 -1.2113 0.7324 C.2 1 UNL1111111111 0.6289 36 C -8.6840 -0.9257 0.3589 C.3 1 UNL1111111111 -0.5132 37 H -0.7855 -0.5116 0.7227 H 1 UNL1111111111 0.1375 38 H -2.6835 0.5637 1.2454 H 1 UNL1111111111 0.1392 39 H 3.4103 0.5722 -1.2629 H 1 UNL1111111111 0.1615 40 H -0.4988 -1.4662 -2.1508 H 1 UNL1111111111 0.1384 41 H -0.3341 -2.3334 -0.6246 H 1 UNL1111111111 0.1341 42 H -0.3000 3.1603 0.2277 H 1 UNL1111111111 0.1395 43 H -0.6815 1.9408 1.4532 H 1 UNL1111111111 0.1413 44 H 1.8837 -2.2231 -1.2919 H 1 UNL1111111111 0.1386 45 H 1.6928 -0.6905 -2.1481 H 1 UNL1111111111 0.1410 46 H -2.7404 3.0437 0.6344 H 1 UNL1111111111 0.1370 47 H -2.3776 2.6219 -1.0357 H 1 UNL1111111111 0.1403 48 H -2.6669 -1.8625 0.5324 H 1 UNL1111111111 0.1408 49 H -2.5773 -2.2626 -1.1855 H 1 UNL1111111111 0.1431 50 H -4.8844 -0.7400 1.4572 H 1 UNL1111111111 0.1411 51 H 3.7348 -2.0456 -1.3931 H 1 UNL1111111111 0.1417 52 H 4.9835 -0.8608 -1.7632 H 1 UNL1111111111 0.1523 53 H -1.6970 -0.2268 -2.8616 H 1 UNL1111111111 0.1454 54 H -3.4409 -0.1800 -2.6385 H 1 UNL1111111111 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