HMDB0095101 RDKit 3D TG(i-12:0/a-13:0/a-15:0)[rac] 131130 0 0 0 0 0 0 0 0999 V2000 3.3660 -9.9380 0.3794 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5777 -9.6611 -0.4771 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7552 -8.1719 -0.5951 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9350 -7.7973 -1.4272 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -7.4666 -1.0423 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0156 -7.9594 -2.3666 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7315 -7.4419 -2.8535 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4493 -6.0376 -3.1108 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4443 -5.0230 -2.0357 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0711 -3.6685 -2.6994 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0641 -2.5547 -1.7123 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0906 -2.7255 -0.5936 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1784 -1.5191 0.3355 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7622 -1.5771 1.4892 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1824 -1.6406 1.1141 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8799 -2.6243 1.4117 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7359 -0.6035 0.4325 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0866 -0.4955 0.0116 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1331 0.8270 -0.7711 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0008 0.6593 -1.8148 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8136 1.8713 -2.5105 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8026 1.8881 -3.4744 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0993 0.8805 -3.7118 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5828 3.1494 -4.2141 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3600 3.1289 -5.0717 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9273 2.8890 -4.2626 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1278 3.9378 -3.2293 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3348 3.7727 -2.3978 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4866 2.6199 -1.5064 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4973 1.2429 -1.9748 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4978 0.7388 -2.9197 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9223 0.6667 -2.4878 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7868 0.0973 -3.6365 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5723 1.9410 -2.0646 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7042 1.8388 0.0758 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2772 3.0549 0.3141 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3307 3.3661 -0.2762 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6737 4.0300 1.2646 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3978 4.5065 0.6017 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6110 5.4922 1.3772 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2676 6.7856 1.6950 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4546 7.7303 2.4832 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9080 7.3769 3.7925 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7934 7.0180 4.9310 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5863 5.7993 4.7282 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4694 5.4449 5.9131 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4625 6.5239 6.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6515 5.0047 7.1006 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8540 3.7740 6.6840 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3427 -9.2090 1.2075 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4159 -9.8553 -0.1803 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4376 -10.9536 0.8339 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5158 -10.1610 -1.4669 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4582 -10.0372 0.1080 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9244 -7.7857 0.4480 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2405 -8.5750 -2.1478 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8180 -7.6547 -0.7540 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7311 -6.8114 -1.8977 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7508 -6.3915 -1.1549 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6888 -7.5738 -0.2960 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7799 -7.7220 -3.1765 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9897 -9.0941 -2.3622 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4740 -7.9980 -3.8449 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 -7.8637 -2.2092 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3875 -6.0051 -3.5616 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0583 -5.6514 -4.0045 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5775 -5.1813 -1.3219 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3244 -4.8790 -1.4266 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0861 -3.7356 -3.1871 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8144 -3.4907 -3.4993 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0856 -2.5072 -1.2670 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8903 -1.6047 -2.2825 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3276 -3.6571 -0.0407 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9333 -2.7568 -1.0132 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0110 -0.5852 -0.2653 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2180 -1.4441 0.6858 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6396 -0.6228 2.0721 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4709 -2.3951 2.1898 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2840 -1.3322 -0.6779 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8118 -0.5038 0.8255 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0772 0.9857 -1.2947 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2613 -0.1309 -2.5489 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0559 0.3793 -1.3352 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4693 3.3572 -4.8971 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5445 4.0326 -3.5458 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2578 4.0011 -5.7228 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4734 2.2463 -5.7679 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7339 3.0439 -5.0681 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9195 1.8589 -3.9709 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2059 4.1537 -2.6346 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2722 4.9087 -3.8091 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2155 3.9343 -3.0953 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4345 4.6997 -1.7240 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6836 2.6895 -0.6591 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4123 2.8143 -0.8765 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7678 0.6373 -0.9795 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5065 0.7526 -2.1640 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2057 -0.3385 -3.1750 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4998 1.2773 -3.9074 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0591 -0.1134 -1.6733 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8123 0.3976 -3.4247 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7353 -1.0027 -3.6508 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4584 0.5923 -4.5692 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6544 1.9845 -2.4430 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5890 2.0950 -0.9610 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1123 2.8217 -2.5297 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3309 4.9170 1.3493 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5037 3.4834 2.2033 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8215 3.5917 0.3504 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7262 4.9083 -0.4011 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6768 5.6968 0.7750 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2171 4.9632 2.2864 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3045 7.3127 0.6357 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3094 6.8071 1.9581 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1296 8.6399 2.6562 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5977 8.1682 1.8824 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2422 8.2734 4.0869 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0711 6.5817 3.6869 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4827 7.8688 5.1845 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1167 6.8281 5.8178 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8466 4.9363 4.6795 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1585 5.7071 3.8006 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0651 4.5564 5.5907 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0060 7.4525 6.6344 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1211 6.7796 5.4158 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1006 6.1181 7.0671 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3562 4.6752 7.8894 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9675 5.8024 7.4620 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9123 2.9785 7.4867 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2602 3.2862 5.7773 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7761 3.9971 6.5696 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 3 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 2 0 15 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 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 32 34 1 0 19 35 1 0 35 36 1 0 36 37 2 0 36 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 46 48 1 0 48 49 1 0 1 50 1 0 1 51 1 0 1 52 1 0 2 53 1 0 2 54 1 0 3 55 1 0 4 56 1 0 4 57 1 0 4 58 1 0 5 59 1 0 5 60 1 0 6 61 1 0 6 62 1 0 7 63 1 0 7 64 1 0 8 65 1 0 8 66 1 0 9 67 1 0 9 68 1 0 10 69 1 0 10 70 1 0 11 71 1 0 11 72 1 0 12 73 1 0 12 74 1 0 13 75 1 0 13 76 1 0 14 77 1 0 14 78 1 0 18 79 1 0 18 80 1 0 19 81 1 6 20 82 1 0 20 83 1 0 24 84 1 0 24 85 1 0 25 86 1 0 25 87 1 0 26 88 1 0 26 89 1 0 27 90 1 0 27 91 1 0 28 92 1 0 28 93 1 0 29 94 1 0 29 95 1 0 30 96 1 0 30 97 1 0 31 98 1 0 31 99 1 0 32100 1 0 33101 1 0 33102 1 0 33103 1 0 34104 1 0 34105 1 0 34106 1 0 38107 1 0 38108 1 0 39109 1 0 39110 1 0 40111 1 0 40112 1 0 41113 1 0 41114 1 0 42115 1 0 42116 1 0 43117 1 0 43118 1 0 44119 1 0 44120 1 0 45121 1 0 45122 1 0 46123 1 0 47124 1 0 47125 1 0 47126 1 0 48127 1 0 48128 1 0 49129 1 0 49130 1 0 49131 1 0 M END