@MOLECULE (13alpha,18alpha)-2-cyano-3-hydroxy-12-oxooleana-2,9(11)-dien-28-oic acid 79 83 0 0 0 SMALL GASTEIGER @ATOM 1 C -5.5136 2.5804 -0.4435 C.3 1 UNL111111111 -0.4616 2 C -4.8617 2.0240 0.8287 C.3 1 UNL111111111 0.1168 3 C -4.9185 3.1087 1.9224 C.3 1 UNL111111111 -0.4732 4 C -5.6082 0.7748 1.3380 C.3 1 UNL111111111 -0.2904 5 C -5.4745 -0.4033 0.3734 C.3 1 UNL111111111 -0.2807 6 C -4.0047 -0.7572 0.0660 C.3 1 UNL111111111 -0.0124 7 C -3.3175 -1.4249 1.2656 C.3 1 UNL111111111 -0.2720 8 C -1.8809 -1.8426 0.9304 C.3 1 UNL111111111 -0.3004 9 C -1.0115 -0.6532 0.4736 C.3 1 UNL111111111 0.0844 10 C -0.7273 0.2474 1.6868 C.3 1 UNL111111111 -0.4731 11 C -1.7432 0.1058 -0.6574 C.3 1 UNL111111111 -0.2772 12 C -3.2147 0.4902 -0.3967 C.3 1 UNL111111111 -0.0840 13 C -3.3852 1.6613 0.5781 C.3 1 UNL111111111 -0.3126 14 C -0.9113 1.2785 -1.1201 C.2 1 UNL111111111 0.4862 15 O -1.4098 2.2729 -1.5941 O.2 1 UNL111111111 -0.4670 16 C 0.5528 1.1386 -1.0274 C.2 1 UNL111111111 -0.3731 17 C 1.1815 0.0562 -0.5371 C.2 1 UNL111111111 0.0898 18 C 0.3714 -1.1581 -0.1181 C.3 1 UNL111111111 0.0297 19 C 0.1769 -2.0050 -1.3951 C.3 1 UNL111111111 -0.4604 20 C 1.0681 -2.0529 0.9260 C.3 1 UNL111111111 -0.2922 21 C 2.5564 -2.2348 0.6347 C.3 1 UNL111111111 -0.2745 22 C 3.2251 -0.8587 0.6472 C.3 1 UNL111111111 -0.1376 23 C 4.7722 -0.9796 0.7302 C.3 1 UNL111111111 0.0645 24 C 5.1704 -1.2465 2.1957 C.3 1 UNL111111111 -0.4533 25 C 5.3618 -2.0852 -0.1536 C.3 1 UNL111111111 -0.4529 26 C 5.4048 0.3327 0.3353 C.2 1 UNL111111111 0.3230 27 O 6.7430 0.2724 0.4961 O.2 1 UNL111111111 -0.4656 28 C 4.7564 1.4325 -0.1095 C.2 1 UNL111111111 -0.2693 29 C 3.2725 1.4435 -0.2949 C.3 1 UNL111111111 -0.2465 30 C 2.7041 0.0148 -0.5228 C.3 1 UNL111111111 0.0496 31 C 3.1364 -0.4705 -1.9145 C.3 1 UNL111111111 -0.4525 32 C 5.4331 2.6288 -0.4212 C.1 1 UNL111111111 0.1382 33 N 5.9928 3.6116 -0.6764 N.1 1 UNL111111111 -0.2757 34 C -4.0645 -1.7651 -1.0699 C.2 1 UNL111111111 0.6234 35 O -3.6653 -1.6748 -2.2015 O.2 1 UNL111111111 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-0.2088 1.1706 1.4041 H 1 UNL111111111 0.1590 56 H -1.6549 0.5424 2.1940 H 1 UNL111111111 0.1551 57 H -2.8540 2.5485 0.1748 H 1 UNL111111111 0.1676 58 H -2.9025 1.4362 1.5464 H 1 UNL111111111 0.1400 59 H 1.0839 2.0131 -1.4067 H 1 UNL111111111 0.1818 60 H -0.1380 -1.3991 -2.2542 H 1 UNL111111111 0.1599 61 H 1.1092 -2.5014 -1.6869 H 1 UNL111111111 0.1515 62 H -0.5733 -2.7903 -1.2537 H 1 UNL111111111 0.1511 63 H 0.9488 -1.6320 1.9441 H 1 UNL111111111 0.1446 64 H 0.5698 -3.0411 0.9566 H 1 UNL111111111 0.1422 65 H 3.0091 -2.8970 1.3967 H 1 UNL111111111 0.1367 66 H 2.7112 -2.7445 -0.3336 H 1 UNL111111111 0.1457 67 H 6.2599 -1.3474 2.2963 H 1 UNL111111111 0.1648 68 H 4.8587 -0.4315 2.8584 H 1 UNL111111111 0.1512 69 H 4.7211 -2.1722 2.5689 H 1 UNL111111111 0.1493 70 H 5.0602 -1.9865 -1.2010 H 1 UNL111111111 0.1547 71 H 6.4611 -2.0649 -0.1286 H 1 UNL111111111 0.1646 72 H 5.0546 -3.0798 0.1869 H 1 UNL111111111 0.1503 73 H 2.7862 1.9052 0.5910 H 1 UNL111111111 0.1579 74 H 2.9418 -1.5380 -2.0559 H 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70 58 13 1 71 59 16 1 72 60 19 1 73 62 19 1 74 64 20 1 75 65 21 1 76 66 21 1 77 67 24 1 78 70 25 1 79 71 25 1 80 72 25 1 81 75 31 1 82 76 31 1 83 77 27 1