@MOLECULE (3beta)-3,24-dihydroxyurs-12-en-28-oic acid 82 86 0 0 0 SMALL GASTEIGER @ATOM 1 O 6.6701 -1.4226 -0.1988 O.3 1 UNL1111111111 -0.5815 2 O 6.8758 1.2738 -0.1189 O.3 1 UNL1111111111 -0.5748 3 O -4.5859 2.9986 0.3205 O.3 1 UNL1111111111 -0.5742 4 O -3.6737 1.8262 1.9683 O.2 1 UNL1111111111 -0.5128 5 C 0.3961 0.8202 -0.1036 C.3 1 UNL1111111111 0.0769 6 C 1.0785 -0.4478 0.4855 C.3 1 UNL1111111111 -0.1472 7 C 2.6196 -0.3637 0.7500 C.3 1 UNL1111111111 0.0732 8 C -1.0288 0.3708 -0.6445 C.3 1 UNL1111111111 0.0522 9 C 3.2650 0.1377 -0.5713 C.3 1 UNL1111111111 -0.1430 10 C 1.2316 1.4057 -1.2620 C.3 1 UNL1111111111 -0.2980 11 C -1.7919 -0.3388 0.4489 C.2 1 UNL1111111111 -0.0280 12 C 2.7165 1.5309 -0.9086 C.3 1 UNL1111111111 -0.2736 13 C 4.8103 0.0642 -0.6457 C.3 1 UNL1111111111 -0.0410 14 C -3.2952 -0.4687 0.3776 C.3 1 UNL1111111111 -0.1408 15 C 0.2973 -0.9014 1.7287 C.3 1 UNL1111111111 -0.2794 16 C -1.8012 1.6148 -1.1339 C.3 1 UNL1111111111 -0.2928 17 C 3.1252 -1.8083 1.0054 C.3 1 UNL1111111111 -0.2928 18 C -4.0001 0.7674 -0.2341 C.3 1 UNL1111111111 -0.0114 19 C 0.2092 1.9127 0.9633 C.3 1 UNL1111111111 -0.4706 20 C -3.2567 1.2970 -1.4692 C.3 1 UNL1111111111 -0.2781 21 C 5.2528 -1.3756 -0.2669 C.3 1 UNL1111111111 0.1439 22 C -1.1750 -0.9049 1.4969 C.2 1 UNL1111111111 -0.1937 23 C 2.9648 0.4945 1.9697 C.3 1 UNL1111111111 -0.4614 24 C 4.6512 -1.8886 1.0431 C.3 1 UNL1111111111 -0.3354 25 C -0.8956 -0.6140 -1.8267 C.3 1 UNL1111111111 -0.4601 26 C -3.7493 -1.7421 -0.3809 C.3 1 UNL1111111111 -0.0921 27 C -5.4603 0.4372 -0.6251 C.3 1 UNL1111111111 -0.2809 28 C -5.2467 -2.0228 -0.0812 C.3 1 UNL1111111111 -0.0916 29 C 5.5180 1.1064 0.2363 C.3 1 UNL1111111111 -0.0048 30 C 5.2458 0.3014 -2.1050 C.3 1 UNL1111111111 -0.4508 31 C -6.0155 -0.7184 0.2060 C.3 1 UNL1111111111 -0.2864 32 C -4.0337 1.8559 0.8216 C.2 1 UNL1111111111 0.6275 33 C -2.9194 -2.9693 0.0073 C.3 1 UNL1111111111 -0.4580 34 C -5.8841 -2.7695 -1.2592 C.3 1 UNL1111111111 -0.4544 35 H 0.9622 -1.2542 -0.2888 H 1 UNL1111111111 0.1367 36 H 2.9009 -0.5654 -1.3734 H 1 UNL1111111111 0.1417 37 H 1.1344 0.7762 -2.1664 H 1 UNL1111111111 0.1384 38 H 0.8333 2.3972 -1.5464 H 1 UNL1111111111 0.1373 39 H 2.8565 2.2320 -0.0670 H 1 UNL1111111111 0.1429 40 H 3.2651 1.9726 -1.7609 H 1 UNL1111111111 0.1396 41 H -3.6677 -0.5710 1.4380 H 1 UNL1111111111 0.1662 42 H 0.6302 -1.9124 2.0387 H 1 UNL1111111111 0.1384 43 H 0.5197 -0.2354 2.5914 H 1 UNL1111111111 0.1567 44 H -1.2977 2.0409 -2.0219 H 1 UNL1111111111 0.1425 45 H -1.7760 2.4117 -0.3652 H 1 UNL1111111111 0.1519 46 H 2.7140 -2.1847 1.9611 H 1 UNL1111111111 0.1433 47 H 2.7367 -2.4884 0.2237 H 1 UNL1111111111 0.1386 48 H 1.1138 2.0586 1.5591 H 1 UNL1111111111 0.1512 49 H -0.6007 1.6616 1.6611 H 1 UNL1111111111 0.1634 50 H -0.0331 2.8830 0.5189 H 1 UNL1111111111 0.1393 51 H -3.3083 0.5520 -2.2858 H 1 UNL1111111111 0.1468 52 H -3.7643 2.2048 -1.8562 H 1 UNL1111111111 0.1568 53 H 5.0366 -2.0770 -1.1073 H 1 UNL1111111111 0.1409 54 H -1.7410 -1.4056 2.2827 H 1 UNL1111111111 0.1458 55 H 2.3489 0.2297 2.8374 H 1 UNL1111111111 0.1486 56 H 4.0070 0.3670 2.2808 H 1 UNL1111111111 0.1435 57 H 2.8169 1.5635 1.7742 H 1 UNL1111111111 0.1524 58 H 5.0473 -1.3194 1.9049 H 1 UNL1111111111 0.1450 59 H 4.9716 -2.9360 1.2096 H 1 UNL1111111111 0.1488 60 H -0.2704 -1.4758 -1.5688 H 1 UNL1111111111 0.1459 61 H -1.8739 -1.0104 -2.1202 H 1 UNL1111111111 0.1503 62 H -0.4642 -0.1340 -2.7101 H 1 UNL1111111111 0.1440 63 H -3.6266 -1.5608 -1.4747 H 1 UNL1111111111 0.1360 64 H -5.5102 0.1696 -1.6992 H 1 UNL1111111111 0.1488 65 H -6.1024 1.3336 -0.5240 H 1 UNL1111111111 0.1551 66 H -5.3143 -2.6688 0.8270 H 1 UNL1111111111 0.1338 67 H 5.4998 0.8380 1.3069 H 1 UNL1111111111 0.1132 68 H 5.0940 2.1193 0.1063 H 1 UNL1111111111 0.1387 69 H 4.6160 -0.2397 -2.8164 H 1 UNL1111111111 0.1405 70 H 5.2160 1.3657 -2.3630 H 1 UNL1111111111 0.1544 71 H 6.2808 -0.0298 -2.2686 H 1 UNL1111111111 0.1599 72 H -7.0924 -0.8563 -0.0053 H 1 UNL1111111111 0.1406 73 H -5.9587 -0.4745 1.2840 H 1 UNL1111111111 0.1431 74 H -2.9429 -3.1491 1.0875 H 1 UNL1111111111 0.1474 75 H -1.8669 -2.8453 -0.2779 H 1 UNL1111111111 0.1543 76 H -3.2891 -3.8730 -0.4884 H 1 UNL1111111111 0.1398 77 H 6.9945 -1.2236 0.7020 H 1 UNL1111111111 0.3216 78 H -5.9188 -2.1468 -2.1595 H 1 UNL1111111111 0.1430 79 H -6.9107 -3.0736 -1.0293 H 1 UNL1111111111 0.1406 80 H -5.3238 -3.6773 -1.5072 H 1 UNL1111111111 0.1418 81 H 7.2463 0.4248 -0.4446 H 1 UNL1111111111 0.3357 82 H -4.6395 3.7284 0.9814 H 1 UNL1111111111 0.3508 @BOND 1 1 21 1 2 1 77 1 3 2 29 1 4 2 81 1 5 3 32 1 6 3 82 1 7 4 32 2 8 5 6 1 9 5 8 1 10 5 10 1 11 5 19 1 12 6 7 1 13 6 15 1 14 6 35 1 15 7 9 1 16 7 17 1 17 7 23 1 18 8 11 1 19 8 16 1 20 8 25 1 21 9 12 1 22 9 13 1 23 9 36 1 24 10 12 1 25 10 37 1 26 10 38 1 27 11 14 1 28 11 22 2 29 12 39 1 30 12 40 1 31 13 21 1 32 13 29 1 33 13 30 1 34 14 18 1 35 14 26 1 36 14 41 1 37 15 22 1 38 15 42 1 39 15 43 1 40 16 20 1 41 16 44 1 42 16 45 1 43 17 24 1 44 17 46 1 45 17 47 1 46 18 20 1 47 18 27 1 48 18 32 1 49 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