HMDB0093756 RDKit 3D DG(i-17:0/i-14:0/0:0) 105104 0 0 0 0 0 0 0 0999 V2000 -13.4309 -1.7304 0.4532 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6644 -0.9357 1.4739 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5988 0.0279 2.2071 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5930 -0.1507 0.7924 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6068 -0.9871 0.0553 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8575 -1.9835 0.8697 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0862 -1.3972 2.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0827 -0.3737 1.4327 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2865 0.2280 2.5312 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3478 1.2723 2.1455 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1600 0.9322 1.3288 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3004 0.2953 0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1060 0.2864 -0.8466 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -0.3253 -0.3975 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0843 0.2862 0.7020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8049 -0.5035 0.9465 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0895 -0.4225 -0.2187 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1993 -1.0740 -0.1966 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1295 0.2944 -1.3606 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7273 0.3853 -2.4574 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0386 1.0284 -2.0808 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6487 2.4977 -1.7292 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7858 3.2272 -1.4660 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8484 1.1354 -3.1988 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2281 0.7998 -3.2305 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6630 0.3932 -2.1427 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9393 0.9685 -4.4820 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4212 0.9941 -4.5178 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1255 2.0777 -3.8281 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1151 2.2492 -2.3835 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7654 1.1278 -1.5663 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2013 0.9966 -1.9297 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0390 -0.0337 -1.3235 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3489 -0.0878 0.1174 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2336 -0.2648 1.0962 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7727 -0.3731 2.5222 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6975 -1.5105 2.7427 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1901 -1.5608 4.1731 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1925 -2.8440 2.3360 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.4799 -1.8721 0.8490 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4603 -1.2268 -0.5460 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9596 -2.7266 0.3122 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2675 -1.6238 2.2588 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.2854 0.4854 1.4687 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.2055 -0.4738 2.9777 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9556 0.7868 2.7064 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1013 0.6007 1.4598 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1214 0.4973 0.0293 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1539 -1.5581 -0.7486 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8808 -0.3285 -0.4770 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1277 -2.4827 0.1678 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5139 -2.8320 1.1961 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7114 -0.8807 2.7478 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5043 -2.2112 2.4790 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7511 0.4257 1.0053 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5212 -0.8863 0.6778 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7125 -0.5854 3.0866 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9866 0.6436 3.3343 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9267 2.0540 1.5110 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0257 1.8956 3.0595 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5479 0.1599 1.9780 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4901 1.8360 1.3440 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4935 -0.8502 0.1909 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1649 0.6553 -0.5888 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4111 -0.1429 -1.8856 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8611 1.3955 -1.0762 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1791 -0.4164 -1.3068 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0194 -1.4464 -0.1736 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6821 1.2849 0.2672 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5644 0.5348 1.6310 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3036 -0.0989 1.8677 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0826 -1.5612 1.1559 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9132 -0.5953 -2.9477 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2313 1.0790 -3.1974 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5037 0.5913 -1.1802 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9824 2.5064 -0.8518 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0928 2.9358 -2.5809 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1751 2.9322 -0.5954 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5888 0.1581 -5.1921 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5587 1.9063 -5.0410 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7720 -0.0334 -4.2267 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6917 1.0243 -5.6280 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6864 3.0553 -4.2622 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1861 2.1464 -4.2447 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1917 2.5382 -1.8793 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8136 3.1362 -2.1630 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2121 0.1810 -1.5928 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6737 1.4993 -0.5295 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7091 2.0068 -1.7325 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2685 0.9528 -3.0635 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6585 -1.0745 -1.6557 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0249 -0.0192 -1.9352 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1191 -0.9155 0.2321 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9090 0.8645 0.4294 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6828 0.7239 1.1480 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4869 -1.0158 0.8480 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8882 -0.4959 3.1809 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2319 0.5977 2.7615 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6320 -1.3223 2.1339 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2514 -0.4943 4.5129 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2241 -1.9660 4.2079 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4894 -2.0844 4.8515 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2866 -3.1786 2.8698 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9857 -3.5932 2.5558 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0571 -2.8921 1.2139 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 2 0 17 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 21 24 1 0 24 25 1 0 25 26 2 0 25 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 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 37 39 1 0 1 40 1 0 1 41 1 0 1 42 1 0 2 43 1 0 3 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 20 73 1 0 20 74 1 0 21 75 1 1 22 76 1 0 22 77 1 0 23 78 1 0 27 79 1 0 27 80 1 0 28 81 1 0 28 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 38100 1 0 38101 1 0 38102 1 0 39103 1 0 39104 1 0 39105 1 0 M END