HMDB0093095 RDKit 3D DG(12:0/19:0/0:0) 105104 0 0 0 0 0 0 0 0999 V2000 13.2381 0.1718 -2.5254 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7432 -0.4457 -1.2777 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7640 -1.0159 -0.3237 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8280 -0.0800 0.3235 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9560 0.6579 -0.6421 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0115 1.5664 0.1665 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1265 0.8055 1.0941 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2346 -0.1794 0.3554 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4188 -0.9415 1.3338 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5293 -0.1671 2.2266 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4691 0.6619 1.5343 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6971 1.3432 2.6429 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5933 2.2182 2.2312 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4788 1.7521 1.4171 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6122 0.6207 1.8907 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2322 -0.6997 1.9831 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3877 -1.8224 2.4666 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1783 -2.0953 1.6811 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9283 -1.1412 1.7828 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0625 -0.3639 2.7639 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9092 -1.0574 0.7603 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9649 -0.1161 0.9022 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8060 0.8649 -0.2371 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7924 1.8417 -0.2122 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3149 -0.7565 0.9254 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5496 -1.4208 -0.3026 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7209 -2.1237 -0.5256 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5462 -2.1243 0.4617 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0020 -2.8020 -1.7571 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2843 -2.0133 -2.9554 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4432 -1.0390 -2.9454 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2851 0.1157 -2.0647 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3452 1.1146 -1.9409 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6607 0.8549 -1.3349 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5352 -0.1476 -1.9241 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8647 -0.4586 -1.3868 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9841 0.4610 -1.2698 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8379 1.5944 -0.3447 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.1321 2.4442 -0.2931 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3859 1.2681 -2.6085 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8806 -0.2348 -3.3824 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2248 -0.1726 -2.8012 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3664 0.3299 -0.7150 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4526 -1.2888 -1.5470 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3275 -1.5943 0.4734 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1960 -1.8454 -0.8793 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1952 -0.6357 1.0940 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3620 0.6730 0.9860 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3815 0.0511 -1.3354 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5712 1.4157 -1.2154 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6481 2.2364 0.7822 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4817 2.2076 -0.5618 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4053 1.5349 1.5578 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7074 0.3401 1.8868 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6809 0.2885 -0.4579 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9384 -0.9266 -0.1203 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8749 -1.7810 0.8088 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1526 -1.4968 1.9931 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9663 -0.9151 2.8585 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0681 0.4678 2.9608 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9953 1.4493 0.9620 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8772 -0.0137 0.9173 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5313 0.7229 3.5177 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5036 2.0929 3.0568 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1319 2.6021 3.2173 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9905 3.2033 1.8117 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7536 1.5447 0.3442 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7583 2.6310 1.3018 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7430 0.5420 1.1711 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1461 0.9179 2.8810 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1686 -0.7349 2.6006 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6077 -1.0371 0.9443 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0175 -2.7530 2.6197 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0708 -1.5503 3.5383 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4197 -2.1391 0.5620 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1736 -3.1504 1.8678 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7840 0.4362 1.8540 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8358 1.4106 -0.1200 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8620 0.3231 -1.1926 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7010 2.4066 -1.0166 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0906 0.0478 0.9949 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4761 -1.4191 1.7831 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0685 -3.4353 -2.0047 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7992 -3.6248 -1.5984 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3692 -1.3983 -3.2196 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4525 -2.6444 -3.8715 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3551 -1.6347 -2.9038 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4424 -0.6350 -4.0240 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3810 0.7046 -2.5453 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8286 -0.1104 -1.0599 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4797 1.6001 -2.9782 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9235 2.0221 -1.3480 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4844 0.6003 -0.2373 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1420 1.8885 -1.2856 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6430 0.0453 -3.0276 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9885 -1.1577 -1.8420 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6635 -0.9552 -0.3641 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2260 -1.3828 -1.9790 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.3875 0.7889 -2.2858 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.9054 -0.1222 -0.8819 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9888 2.2418 -0.4607 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7549 1.1607 0.7013 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.1938 3.0332 -1.2102 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.1300 3.0816 0.5936 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.9813 1.7577 -0.2407 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 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 2 0 19 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 22 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 29 30 1 0 30 31 1 0 31 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 1 40 1 0 1 41 1 0 1 42 1 0 2 43 1 0 2 44 1 0 3 45 1 0 3 46 1 0 4 47 1 0 4 48 1 0 5 49 1 0 5 50 1 0 6 51 1 0 6 52 1 0 7 53 1 0 7 54 1 0 8 55 1 0 8 56 1 0 9 57 1 0 9 58 1 0 10 59 1 0 10 60 1 0 11 61 1 0 11 62 1 0 12 63 1 0 12 64 1 0 13 65 1 0 13 66 1 0 14 67 1 0 14 68 1 0 15 69 1 0 15 70 1 0 16 71 1 0 16 72 1 0 17 73 1 0 17 74 1 0 18 75 1 0 18 76 1 0 22 77 1 1 23 78 1 0 23 79 1 0 24 80 1 0 25 81 1 0 25 82 1 0 29 83 1 0 29 84 1 0 30 85 1 0 30 86 1 0 31 87 1 0 31 88 1 0 32 89 1 0 32 90 1 0 33 91 1 0 33 92 1 0 34 93 1 0 34 94 1 0 35 95 1 0 35 96 1 0 36 97 1 0 36 98 1 0 37 99 1 0 37100 1 0 38101 1 0 38102 1 0 39103 1 0 39104 1 0 39105 1 0 M END