@MOLECULE (5xi,18alpha,22beta)-22-{[(2s)-2-methylbutanoyl]oxy}-3-oxoolean-12-en-28-oic acid 94 98 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.5802 0.5533 -0.0871 O.3 1 UNL11 -0.4569 2 O -8.1667 -0.2881 -0.5632 O.2 1 UNL11 -0.4722 3 O 2.3416 1.3682 -1.7344 O.3 1 UNL11 -0.5548 4 O 2.2975 -0.7760 -2.2723 O.2 1 UNL11 -0.5287 5 O 5.4811 1.1555 1.8806 O.2 1 UNL11 -0.5202 6 C -1.9386 0.6098 -0.0690 C.3 1 UNL11 0.0732 7 C -2.8644 -0.6307 0.0551 C.3 1 UNL11 -0.1481 8 C -0.5836 0.2639 0.6811 C.3 1 UNL11 0.0519 9 C -4.3765 -0.4402 -0.2953 C.3 1 UNL11 0.0682 10 C -4.8847 0.8240 0.4490 C.3 1 UNL11 -0.1381 11 C -2.6003 1.8375 0.5893 C.3 1 UNL11 -0.3036 12 C -0.0234 -1.0489 0.1686 C.2 1 UNL11 -0.0465 13 C 1.4173 -1.3298 0.5234 C.3 1 UNL11 -0.1102 14 C -4.0304 2.0459 0.0896 C.3 1 UNL11 -0.2693 15 C 2.3263 -0.1491 0.1034 C.3 1 UNL11 -0.0596 16 C 0.4019 1.4391 0.4879 C.3 1 UNL11 -0.2937 17 C -2.2414 -1.7919 -0.7366 C.3 1 UNL11 -0.2797 18 C -6.3958 1.1089 0.2448 C.3 1 UNL11 -0.0173 19 C -5.1243 -1.6928 0.2610 C.3 1 UNL11 -0.2876 20 C 1.8494 1.1062 0.8494 C.3 1 UNL11 -0.2673 21 C -1.6398 0.9401 -1.5416 C.3 1 UNL11 -0.4672 22 C -0.7883 -1.9593 -0.4453 C.2 1 UNL11 -0.1858 23 C -0.8003 0.0677 2.1997 C.3 1 UNL11 -0.4588 24 C 1.9428 -2.6664 -0.0217 C.3 1 UNL11 -0.3224 25 C -4.6534 -0.3698 -1.7999 C.3 1 UNL11 -0.4653 26 C 3.7850 -0.4641 0.5267 C.3 1 UNL11 0.1245 27 C 3.3981 -2.9581 0.3969 C.3 1 UNL11 0.1290 28 C -6.5482 -1.4136 0.7500 C.3 1 UNL11 -0.3859 29 C 4.3017 -1.7875 -0.0318 C.3 1 UNL11 -0.3463 30 C -7.1393 -0.2118 0.0614 C.2 1 UNL11 0.4728 31 C -6.7108 2.0253 -0.9399 C.3 1 UNL11 -0.4497 32 C -6.9716 1.7459 1.5241 C.3 1 UNL11 -0.4554 33 C 2.3107 0.0493 -1.3952 C.2 1 UNL11 0.6607 34 C 3.4980 -3.1966 1.9108 C.3 1 UNL11 -0.4679 35 C 3.8699 -4.2286 -0.3335 C.3 1 UNL11 -0.4672 36 C 5.3955 1.3081 0.6903 C.2 1 UNL11 0.6121 37 C 6.1271 2.2992 -0.1844 C.3 1 UNL11 -0.1546 38 C 7.5178 1.7216 -0.5004 C.3 1 UNL11 -0.2533 39 C 6.2275 3.6233 0.5696 C.3 1 UNL11 -0.4456 40 C 7.4251 0.5603 -1.4875 C.3 1 UNL11 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-3.4918 0.3291 H 1 UNL11 0.1443 64 H 1.8749 -2.6698 -1.1311 H 1 UNL11 0.1767 65 H -4.2115 -1.2141 -2.3405 H 1 UNL11 0.1477 66 H -5.7308 -0.3965 -2.0102 H 1 UNL11 0.1554 67 H -4.2567 0.5499 -2.2457 H 1 UNL11 0.1508 68 H 3.8852 -0.4216 1.6362 H 1 UNL11 0.1586 69 H -6.5581 -1.2430 1.8449 H 1 UNL11 0.1602 70 H -7.1913 -2.3020 0.5823 H 1 UNL11 0.1687 71 H 4.3482 -1.7356 -1.1404 H 1 UNL11 0.1723 72 H 5.3416 -1.9561 0.3025 H 1 UNL11 0.1522 73 H -7.7935 2.0446 -1.1388 H 1 UNL11 0.1664 74 H -6.3950 3.0564 -0.7547 H 1 UNL11 0.1449 75 H -6.2289 1.6883 -1.8631 H 1 UNL11 0.1517 76 H -6.4755 2.6983 1.7430 H 1 UNL11 0.1527 77 H -8.0433 1.9542 1.4128 H 1 UNL11 0.1574 78 H -6.8479 1.1015 2.4001 H 1 UNL11 0.1425 79 H 2.8716 -4.0397 2.2206 H 1 UNL11 0.1449 80 H 3.1797 -2.3244 2.4897 H 1 UNL11 0.1436 81 H 4.5270 -3.4251 2.2093 H 1 UNL11 0.1471 82 H 4.9096 -4.4667 -0.0887 H 1 UNL11 0.1436 83 H 3.8058 -4.1130 -1.4218 H 1 UNL11 0.1517 84 H 3.2602 -5.0951 -0.0599 H 1 UNL11 0.1435 85 H 2.3718 1.5114 -2.7115 H 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