HMDB0094503 RDKit 3D DG(i-22:0/0:0/i-21:0) 141140 0 0 0 0 0 0 0 0999 V2000 13.8779 1.3850 -3.2236 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0336 1.0346 -2.3181 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2400 0.7345 -3.1849 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7429 -0.2181 -1.5060 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5269 -0.0433 -0.6363 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6484 1.0808 0.3588 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4263 1.2587 1.2125 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0759 0.0507 2.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8066 0.3980 2.8313 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3876 -0.7535 3.6574 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0584 -2.0405 3.0869 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9401 -2.4497 2.2912 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4348 -1.9152 1.0337 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7648 -0.5785 1.0175 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5532 -0.6220 1.9620 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8336 0.6810 1.9642 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6325 0.6456 2.9092 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6488 -0.4157 2.5425 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0311 -0.2884 1.1912 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2216 0.9642 1.0164 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0611 1.0626 1.9879 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0841 -0.0303 1.8440 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8290 -0.1524 2.6891 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1686 -0.9077 0.7971 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7894 -1.9744 0.6723 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3839 -2.7168 -0.5735 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1319 -3.8152 -0.8912 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3907 -1.6846 -1.7134 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7693 -1.3887 -1.9374 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1308 -0.4712 -2.8828 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2848 0.1311 -3.5517 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5968 -0.1965 -3.1132 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6595 0.8531 -4.1599 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9432 1.3599 -4.6484 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9019 0.4968 -5.3387 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5619 -0.6362 -4.6811 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4234 -0.1717 -3.4834 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0419 -1.3971 -2.9258 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9747 -1.2942 -1.7910 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2663 -0.6072 -1.9493 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3333 0.8050 -2.3259 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6475 1.8299 -1.5289 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0056 2.1178 -0.1417 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8941 1.0697 0.9071 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2492 1.6680 2.2350 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5683 2.2672 2.4383 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8193 1.5199 2.4323 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2243 0.7464 1.2508 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.6247 0.1399 1.5367 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.5536 -0.7396 2.7476 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.9673 -0.6956 0.3281 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1795 2.1284 -2.7325 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3226 0.4874 -3.5520 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2253 1.8775 -4.1490 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3062 1.9087 -1.6862 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1900 0.9206 -2.6884 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2286 1.3894 -4.1029 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2292 -0.2933 -3.5784 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6533 -0.5123 -0.9944 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4763 -0.9968 -2.2604 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4103 -0.9986 -0.0530 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6183 0.0408 -1.2589 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7799 2.0266 -0.2323 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5216 0.9717 1.0180 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6563 2.0827 1.9555 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5351 1.5857 0.6646 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7773 -0.8070 1.3712 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8579 -0.2383 2.7443 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1999 1.1939 3.5593 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0791 0.8920 2.2461 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1063 -0.8411 4.5560 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4394 -0.3850 4.2099 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1360 -2.7874 3.9886 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0117 -2.4193 2.5186 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0150 -2.6069 3.0140 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0905 -3.6054 2.0641 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2761 -1.8634 0.2483 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6587 -2.6280 0.6000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4031 0.2477 1.2425 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3803 -0.3853 -0.0348 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9058 -1.4358 1.5201 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8667 -0.9203 2.9604 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5131 1.4626 2.3526 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5296 0.9940 0.9397 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2268 1.6505 2.9679 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0380 0.3840 3.9142 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9048 -0.4847 3.3636 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1766 -1.4086 2.5781 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4373 -1.1760 0.9567 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8472 -0.2516 0.4323 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7787 0.9983 -0.0017 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8230 1.8728 1.1310 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5315 2.0184 1.7527 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4190 1.1781 3.0369 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7542 -2.6526 1.5416 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8248 -1.5923 0.5783 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6977 -3.0146 -0.4126 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8369 -4.5800 -0.3615 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1349 -0.8031 -1.2889 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1208 -2.1105 -2.5704 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0827 -1.1471 -3.3381 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9967 0.1357 -2.1244 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0108 1.7156 -3.7598 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9924 0.4955 -5.0260 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4661 1.9576 -3.8136 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6933 2.2055 -5.3859 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3972 0.1195 -6.2941 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7390 1.1728 -5.7192 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2980 -1.0569 -5.4635 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9842 -1.5130 -4.3989 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6830 0.2661 -2.7405 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0636 0.6343 -3.7909 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5488 -1.9884 -3.7515 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1661 -2.0827 -2.6510 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2140 -2.3537 -1.4586 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3856 -0.9015 -0.9100 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7657 -1.1682 -2.8559 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9545 -0.9477 -1.1361 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2083 0.9132 -3.4412 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4736 1.0612 -2.2538 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5166 1.6903 -1.5593 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7704 2.8168 -2.1077 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0353 2.5739 -0.0334 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3272 2.9694 0.2119 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8112 0.7300 1.0270 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5404 0.2329 0.7094 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0769 0.9048 3.0705 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4533 2.4449 2.4993 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6541 3.1954 1.7688 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5188 2.7776 3.4751 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8316 0.8469 3.3508 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.6536 2.2902 2.6108 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.3437 1.3621 0.3666 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6173 -0.1857 1.0943 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.3183 0.9635 1.6921 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.2808 -1.5938 2.6354 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5617 -1.1754 2.9455 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.9432 -0.1540 3.6189 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.6950 -1.5109 0.5832 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.0629 -1.2459 -0.0494 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.3960 -0.0603 -0.4601 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 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 26 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 45 46 1 0 46 47 1 0 47 48 1 0 48 49 1 0 49 50 1 0 49 51 1 0 1 52 1 0 1 53 1 0 1 54 1 0 2 55 1 0 3 56 1 0 3 57 1 0 3 58 1 0 4 59 1 0 4 60 1 0 5 61 1 0 5 62 1 0 6 63 1 0 6 64 1 0 7 65 1 0 7 66 1 0 8 67 1 0 8 68 1 0 9 69 1 0 9 70 1 0 10 71 1 0 10 72 1 0 11 73 1 0 11 74 1 0 12 75 1 0 12 76 1 0 13 77 1 0 13 78 1 0 14 79 1 0 14 80 1 0 15 81 1 0 15 82 1 0 16 83 1 0 16 84 1 0 17 85 1 0 17 86 1 0 18 87 1 0 18 88 1 0 19 89 1 0 19 90 1 0 20 91 1 0 20 92 1 0 21 93 1 0 21 94 1 0 25 95 1 0 25 96 1 0 26 97 1 1 27 98 1 0 28 99 1 0 28100 1 0 32101 1 0 32102 1 0 33103 1 0 33104 1 0 34105 1 0 34106 1 0 35107 1 0 35108 1 0 36109 1 0 36110 1 0 37111 1 0 37112 1 0 38113 1 0 38114 1 0 39115 1 0 39116 1 0 40117 1 0 40118 1 0 41119 1 0 41120 1 0 42121 1 0 42122 1 0 43123 1 0 43124 1 0 44125 1 0 44126 1 0 45127 1 0 45128 1 0 46129 1 0 46130 1 0 47131 1 0 47132 1 0 48133 1 0 48134 1 0 49135 1 0 50136 1 0 50137 1 0 50138 1 0 51139 1 0 51140 1 0 51141 1 0 M END