HMDB0034518 RDKit 3D Theasapogenol E 84 88 0 0 0 0 0 0 0 0999 V2000 5.4890 1.1313 -1.9814 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7150 1.4782 -0.7255 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0104 2.9393 -0.4362 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2402 1.2900 -1.0095 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5877 0.5154 0.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1066 0.3431 -0.1410 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5111 0.9538 -1.1234 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9105 0.8946 -1.4836 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5954 -0.3199 -0.9368 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1112 -0.1820 -0.9279 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6659 -1.3334 -1.7843 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5826 1.0801 -1.5974 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9515 2.2102 -0.7005 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2048 1.8029 0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2580 1.8076 -0.8842 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0246 0.4539 0.6463 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2816 -0.3722 0.3124 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1161 0.6576 2.1336 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8834 1.7213 2.6787 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7875 -0.2880 0.3808 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8040 -0.1226 1.5598 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9016 -1.2929 1.3915 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9811 -1.0219 0.1861 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7397 -2.4991 -0.2390 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3107 -0.5137 0.7663 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1230 0.3584 1.9967 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1352 -1.7029 1.1668 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5727 -1.4881 1.4618 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1716 -2.7561 1.5238 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2230 -0.8082 0.2550 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0214 -1.6090 -0.9857 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5746 -2.8831 -0.9417 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7150 -0.7092 0.4856 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4193 -1.5324 -0.3864 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2348 0.6856 0.4210 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0531 1.3605 1.6500 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8993 1.4754 -2.8456 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4378 1.7281 -1.9700 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7087 0.0693 -2.0563 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4606 3.0906 0.5642 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0629 3.5417 -0.4405 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6987 3.3971 -1.1709 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7858 2.3200 -0.9619 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0551 0.8983 -2.0091 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7280 1.1697 1.0157 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2073 1.5824 -1.7395 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4329 1.8451 -1.2296 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8998 0.9288 -2.6227 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3998 -1.0117 -1.8416 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4718 -0.9873 -2.4622 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0354 -2.1619 -1.1568 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8792 -1.7559 -2.4444 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9895 1.4393 -2.4315 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5796 0.8250 -2.0899 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2342 3.0604 -1.3621 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2556 2.5710 0.0269 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4345 2.6088 0.7604 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0450 2.2819 -1.7202 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1405 0.2873 0.1133 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1168 -1.0258 -0.5406 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5694 -1.0090 1.1778 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4025 -0.1835 2.7433 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1160 -1.3743 0.5494 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3575 0.8557 1.4378 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3569 -0.2629 2.5091 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6031 -2.1649 1.1584 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3584 -1.6569 2.2494 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5641 -3.1552 0.5999 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1633 -2.5913 -1.1438 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8004 -2.7879 -0.5712 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0475 1.4342 1.6971 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5403 0.0154 2.7587 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1516 0.4020 2.4692 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6709 -2.2644 2.0137 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1918 -2.3816 0.2584 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8078 -0.9921 2.3950 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5392 -3.4526 1.8216 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6111 -1.0663 -1.7998 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9845 -1.5669 -1.3576 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0007 -3.1346 -1.7880 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9246 -1.0997 1.5108 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2708 -1.8270 0.0191 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3495 0.6198 0.3029 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8325 1.2172 2.2501 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 14 16 1 0 16 17 1 0 16 18 1 0 18 19 2 0 16 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 23 25 1 0 25 26 1 0 25 27 1 0 27 28 1 0 28 29 1 0 28 30 1 0 30 31 1 0 31 32 1 0 30 33 1 0 33 34 1 0 33 35 1 0 35 36 1 0 35 2 1 0 30 5 1 0 25 6 1 0 23 9 1 0 20 10 1 0 1 37 1 0 1 38 1 0 1 39 1 0 3 40 1 0 3 41 1 0 3 42 1 0 4 43 1 0 4 44 1 0 5 45 1 0 7 46 1 0 8 47 1 0 8 48 1 0 9 49 1 0 11 50 1 0 11 51 1 0 11 52 1 0 12 53 1 0 12 54 1 0 13 55 1 0 13 56 1 0 14 57 1 0 15 58 1 0 17 59 1 0 17 60 1 0 17 61 1 0 18 62 1 0 20 63 1 0 21 64 1 0 21 65 1 0 22 66 1 0 22 67 1 0 24 68 1 0 24 69 1 0 24 70 1 0 26 71 1 0 26 72 1 0 26 73 1 0 27 74 1 0 27 75 1 0 28 76 1 0 29 77 1 0 31 78 1 0 31 79 1 0 32 80 1 0 33 81 1 0 34 82 1 0 35 83 1 0 36 84 1 0 M END