HMDB0039058 RDKit 3D (R)-Heraclenol 2'-(3-methyl-2-butenoate) 50 52 0 0 0 0 0 0 0 0999 V2000 -3.3366 1.4188 -2.0948 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3091 2.2201 -1.3219 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2803 3.0747 -2.0657 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3017 2.1668 -0.0066 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3382 1.3215 0.6695 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3759 1.3078 1.9475 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3882 0.5329 0.0924 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4721 -0.2742 0.8236 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0837 0.2298 0.5044 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9126 -0.5086 1.1844 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2609 -0.2221 1.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9353 0.6682 1.8522 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5204 1.4045 2.8690 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5060 2.1177 3.3593 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6564 1.8608 2.6462 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2768 0.9335 1.6872 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9738 0.2935 0.6835 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3338 -0.6051 -0.1488 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0380 -1.2397 -1.1487 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3675 -2.1284 -1.9584 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0258 -2.3444 -1.7351 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3975 -3.1602 -2.4739 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3953 -1.7215 -0.7754 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9900 -0.8522 0.0385 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6860 -1.6951 0.4021 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4932 -1.8868 -1.0818 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8183 -2.6672 1.1741 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0082 -2.0234 0.7020 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5020 1.5824 -3.1939 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3006 1.7430 -1.8896 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4882 0.3105 -1.9434 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9545 2.4287 -2.6703 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7859 3.8651 -2.6495 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9249 3.5777 -1.3150 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0207 2.7609 0.5190 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6109 -0.1956 1.9032 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1364 0.1941 -0.5759 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0327 1.2856 0.8224 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4544 2.8134 4.1988 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6467 2.2519 2.7547 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0211 0.4697 0.5182 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0949 -1.0356 -1.2845 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8510 -2.6584 -2.7563 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5573 -2.4525 -1.2811 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4570 -0.9266 -1.6341 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3258 -2.4819 -1.5041 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3567 -3.6401 1.2146 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7143 -2.3097 2.2096 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1491 -2.8618 0.6750 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0860 -2.9422 1.0729 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 2 3 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 21 23 1 0 23 24 1 0 8 25 1 0 25 26 1 0 25 27 1 0 25 28 1 0 24 11 1 0 16 12 1 0 24 18 2 0 1 29 1 0 1 30 1 0 1 31 1 0 3 32 1 0 3 33 1 0 3 34 1 0 4 35 1 0 8 36 1 0 9 37 1 0 9 38 1 0 14 39 1 0 15 40 1 0 17 41 1 0 19 42 1 0 20 43 1 0 26 44 1 0 26 45 1 0 26 46 1 0 27 47 1 0 27 48 1 0 27 49 1 0 28 50 1 0 M END