HMDB0029471 RDKit 3D Isocycloheterophyllin 67 71 0 0 0 0 0 0 0 0999 V2000 4.9734 -3.7326 -0.2374 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1632 -2.4316 -0.9554 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8908 -2.4263 -2.2661 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7136 -1.2931 -0.4759 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9871 -1.2065 0.8059 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6114 -0.6433 0.6241 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5512 0.7244 0.4263 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3007 1.3094 0.2516 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1572 0.5183 0.2795 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0210 1.0921 0.1119 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1332 0.3844 0.1302 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1667 -0.9805 0.3205 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9214 -1.5896 0.4980 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8419 -2.8186 0.6775 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2468 -0.8427 0.4784 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4869 -1.4359 0.6533 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5288 -2.7947 0.8483 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2081 -1.9978 0.3878 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5105 -1.6604 -0.1704 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3906 -2.6431 -0.1213 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0628 -3.9683 0.4560 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7613 -2.4414 -0.6544 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9667 -0.4566 -0.7481 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5399 0.8473 -0.4710 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5263 1.8074 -0.6235 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3067 3.1370 -0.3996 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2967 4.0926 -0.5538 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0467 3.5270 -0.0058 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7396 4.8571 0.2421 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0418 2.5862 0.1542 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2818 1.2493 -0.0763 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2359 2.7458 0.0429 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3276 3.4770 0.0193 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6601 2.8953 0.1999 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2752 3.5609 1.4282 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4821 3.1899 -1.0379 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6854 1.5141 0.3981 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0056 -4.2140 -0.5055 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1444 -3.6638 0.8442 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7529 -4.4504 -0.6303 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5838 -3.2920 -2.2611 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4847 -1.4929 -2.3067 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2051 -2.5261 -3.1220 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8687 -0.3866 -1.0172 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5308 -0.4928 1.4996 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9080 -2.1434 1.3678 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3436 -3.3548 0.9871 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3811 -2.3686 1.4337 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8274 -2.8901 -0.1940 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1783 -4.4379 -0.0575 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8839 -4.6722 0.3592 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8385 -3.8272 1.5314 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7669 -1.9944 -1.6693 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2272 -1.6554 0.0075 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3798 -3.3322 -0.5589 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4992 1.4550 -0.9339 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1554 5.0601 -0.3958 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8160 5.1438 0.5309 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0503 2.8623 0.4622 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2410 3.1778 -0.0925 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2463 4.5550 -0.1398 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7697 4.5299 1.6538 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0579 2.8930 2.2984 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3564 3.6825 1.3187 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5185 2.8422 -0.8760 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4147 4.2580 -1.3270 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0581 2.5827 -1.8638 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 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 2 0 16 17 1 0 12 18 1 0 18 19 1 0 19 20 2 3 20 21 1 0 20 22 1 0 19 23 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 1 0 26 28 2 0 28 29 1 0 28 30 1 0 30 31 2 0 8 32 1 0 32 33 2 0 33 34 1 0 34 35 1 0 34 36 1 0 34 37 1 0 16 6 1 0 31 24 1 0 37 7 1 0 15 9 1 0 31 11 1 0 1 38 1 0 1 39 1 0 1 40 1 0 3 41 1 0 3 42 1 0 3 43 1 0 4 44 1 0 5 45 1 0 5 46 1 0 17 47 1 0 18 48 1 0 18 49 1 0 21 50 1 0 21 51 1 0 21 52 1 0 22 53 1 0 22 54 1 0 22 55 1 0 25 56 1 0 27 57 1 0 29 58 1 0 30 59 1 0 32 60 1 0 33 61 1 0 35 62 1 0 35 63 1 0 35 64 1 0 36 65 1 0 36 66 1 0 36 67 1 0 M END