HMDB0070237 RDKit 3D TG(i-24:0/8:0/21:0) 170169 0 0 0 0 0 0 0 0999 V2000 3.5262 6.8269 -3.3440 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3736 5.5899 -3.1165 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3627 5.1901 -1.6503 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9558 4.8987 -1.1793 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0038 4.5201 0.2746 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6081 4.2334 0.8130 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7447 3.8863 2.2766 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4314 3.6151 2.9253 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3636 2.4862 2.4062 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2499 1.1143 2.5432 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5030 0.7780 3.9963 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0447 -0.6312 4.0879 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3124 -1.0012 5.5405 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3529 -0.1540 6.1877 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7064 -0.2946 5.5071 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2013 -1.7262 5.5932 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5235 -1.8434 4.9162 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0570 -3.2785 5.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1225 -4.2795 4.3788 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7520 -5.6531 4.5096 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8667 -6.6994 3.9304 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2791 -7.8796 3.9428 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6305 -6.4280 3.3901 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7718 -7.3810 2.8393 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4842 -6.7785 2.3186 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8116 -5.9971 1.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7184 -5.5257 0.3498 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2629 -6.3032 -0.2203 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2169 -7.5378 -0.0673 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3855 -5.7446 -1.0245 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3044 -4.2526 -1.1519 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3833 -3.6547 -2.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3946 -4.1486 -3.3998 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1938 -4.0296 -4.2139 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5700 -2.7684 -4.5894 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1184 -1.7925 -3.5863 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6222 -0.6693 -4.3581 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0633 0.4041 -3.3804 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8540 1.4402 -4.0548 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4146 2.1893 -5.2044 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3821 3.1347 -5.4453 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0789 2.9995 -5.3175 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6698 2.8758 -3.9691 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1148 2.6089 -3.8310 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1599 3.4499 -4.4205 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3066 3.4774 -5.9028 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4587 4.3610 -6.3600 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2124 5.7687 -5.9314 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3320 6.6968 -6.4030 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9860 8.0895 -5.9336 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6665 8.5341 -6.5171 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8720 8.1665 -4.4150 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7415 -6.1302 3.2996 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5208 -6.5693 3.7162 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9374 -7.5948 3.1335 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2795 -5.8591 4.7656 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3921 -5.0659 4.1278 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2154 -4.3319 5.1750 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8307 -5.2972 6.1573 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7468 -6.2859 5.4739 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8842 -5.5917 4.7594 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7289 -4.7842 5.7213 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9140 7.3356 -4.2494 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6179 7.5208 -2.5020 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4747 6.5633 -3.5741 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4126 5.8910 -3.3579 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0200 4.7886 -3.7632 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0266 4.3160 -1.5602 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8404 6.0108 -1.0855 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2663 5.7308 -1.4072 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5992 4.0124 -1.7541 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4703 5.3174 0.8855 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6475 3.6195 0.3627 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0257 5.1803 0.7233 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0789 3.4771 0.2361 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4886 3.0826 2.3836 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1827 4.7795 2.7657 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1882 4.5462 2.7951 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6076 3.5582 4.0220 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6134 2.6173 1.3398 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3341 2.4620 2.9538 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5111 0.3826 2.1654 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1502 0.9588 1.9317 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1414 1.5209 4.5045 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4770 0.7719 4.5469 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2822 -1.3198 3.7083 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9788 -0.7686 3.5117 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5806 -2.0585 5.5780 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3711 -0.9020 6.1326 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0968 0.9079 6.1875 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4593 -0.4886 7.2333 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6692 0.0681 4.4715 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4191 0.3360 6.0667 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3142 -2.0595 6.6403 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4532 -2.4167 5.1202 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2577 -1.2033 5.4535 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5305 -1.5884 3.8465 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0419 -3.2436 4.4572 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3125 -3.5063 6.0464 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1761 -4.2578 4.9761 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9552 -4.0273 3.3300 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9449 -5.8235 5.5846 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7351 -5.6085 4.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2637 -7.8538 1.9397 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6063 -8.1829 3.5625 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8748 -7.6644 1.9847 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4929 -6.6154 0.4781 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4186 -5.0733 1.3393 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4585 -6.1684 -2.0304 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3186 -6.0593 -0.4822 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2784 -4.0025 -1.4814 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4177 -3.8400 -0.1287 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3527 -3.9630 -1.4695 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4024 -2.5734 -1.9544 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2637 -3.7185 -3.9922 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7081 -5.2389 -3.3321 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4147 -4.5604 -5.2184 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3787 -4.7542 -3.8294 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2423 -2.1834 -5.3097 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2935 -3.0275 -5.2960 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5627 -2.1150 -2.8086 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9735 -1.2564 -3.0699 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0698 -0.2295 -5.1006 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4741 -1.0988 -4.9155 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8271 -0.1527 -2.6930 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2785 0.6589 -2.6909 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8599 0.9080 -4.3252 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2484 2.1511 -3.2274 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4269 1.4198 -6.1438 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4130 2.7443 -5.5744 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7038 4.1113 -4.8530 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5578 3.5988 -6.5191 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5377 2.3118 -6.0652 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4870 4.0358 -5.6992 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1312 2.0762 -3.4280 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3834 3.8096 -3.3541 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3024 1.5238 -4.1669 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3439 2.5114 -2.7041 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1678 3.0849 -4.0243 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1370 4.5061 -4.0017 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4499 2.4333 -6.3132 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4326 3.8736 -6.3987 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3675 3.9336 -5.8423 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6004 4.2575 -7.4527 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2293 6.0938 -6.2635 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2989 5.8118 -4.8094 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3582 6.7157 -7.4964 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2797 6.3560 -5.9617 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7889 8.8128 -6.2239 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7243 9.5748 -6.9297 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3087 7.8398 -7.3032 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8994 8.5542 -5.7151 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9700 7.6583 -4.0287 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8096 7.8964 -3.9235 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7049 9.2595 -4.1816 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6137 -5.1313 5.2694 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6586 -6.6217 5.4771 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9954 -5.7542 3.5108 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9144 -4.3539 3.4241 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5293 -3.6492 5.7049 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9891 -3.7124 4.6810 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4376 -4.7369 6.8937 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0435 -5.8233 6.7262 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1447 -6.8779 4.7568 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1891 -6.9909 6.2006 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5229 -4.9493 3.9318 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5245 -6.3735 4.3140 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7696 -4.6407 5.3471 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2913 -3.7413 5.7783 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7817 -5.1862 6.7312 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 1 0 20 21 1 0 21 22 2 0 21 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 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 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 50 51 1 0 50 52 1 0 25 53 1 0 53 54 1 0 54 55 2 0 54 56 1 0 56 57 1 0 57 58 1 0 58 59 1 0 59 60 1 0 60 61 1 0 61 62 1 0 1 63 1 0 1 64 1 0 1 65 1 0 2 66 1 0 2 67 1 0 3 68 1 0 3 69 1 0 4 70 1 0 4 71 1 0 5 72 1 0 5 73 1 0 6 74 1 0 6 75 1 0 7 76 1 0 7 77 1 0 8 78 1 0 8 79 1 0 9 80 1 0 9 81 1 0 10 82 1 0 10 83 1 0 11 84 1 0 11 85 1 0 12 86 1 0 12 87 1 0 13 88 1 0 13 89 1 0 14 90 1 0 14 91 1 0 15 92 1 0 15 93 1 0 16 94 1 0 16 95 1 0 17 96 1 0 17 97 1 0 18 98 1 0 18 99 1 0 19100 1 0 19101 1 0 20102 1 0 20103 1 0 24104 1 0 24105 1 0 25106 1 6 26107 1 0 26108 1 0 30109 1 0 30110 1 0 31111 1 0 31112 1 0 32113 1 0 32114 1 0 33115 1 0 33116 1 0 34117 1 0 34118 1 0 35119 1 0 35120 1 0 36121 1 0 36122 1 0 37123 1 0 37124 1 0 38125 1 0 38126 1 0 39127 1 0 39128 1 0 40129 1 0 40130 1 0 41131 1 0 41132 1 0 42133 1 0 42134 1 0 43135 1 0 43136 1 0 44137 1 0 44138 1 0 45139 1 0 45140 1 0 46141 1 0 46142 1 0 47143 1 0 47144 1 0 48145 1 0 48146 1 0 49147 1 0 49148 1 0 50149 1 0 51150 1 0 51151 1 0 51152 1 0 52153 1 0 52154 1 0 52155 1 0 56156 1 0 56157 1 0 57158 1 0 57159 1 0 58160 1 0 58161 1 0 59162 1 0 59163 1 0 60164 1 0 60165 1 0 61166 1 0 61167 1 0 62168 1 0 62169 1 0 62170 1 0 M END