HMDB0072779 RDKit 3D TG(10:0/i-13:0/12:0) 116115 0 0 0 0 0 0 0 0999 V2000 -5.7198 -0.2209 3.7334 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6779 0.8520 3.8352 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3094 0.2917 3.5211 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2758 1.4129 3.6460 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9596 0.8132 3.3262 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2235 1.7466 3.4082 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4350 2.3324 4.7529 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6167 3.2208 4.8963 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7256 4.4827 4.1814 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6664 4.6257 2.7403 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6310 3.8226 1.9007 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4102 4.1256 0.4525 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2999 4.7046 -0.2087 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2392 3.7907 -0.1998 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9443 4.0347 -1.5234 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8351 3.3582 -2.5451 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1933 3.7015 -3.8943 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1855 3.3993 -3.8544 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9732 3.6235 -4.9677 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4861 4.0833 -6.0222 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4379 3.3219 -4.9444 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7602 2.2802 -6.0239 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9427 1.0275 -5.7425 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1950 -0.0708 -6.7122 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3269 -1.2700 -6.3734 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1294 -0.9256 -6.4578 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9268 -2.1841 -6.1036 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4241 -1.8549 -6.1941 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2292 -3.0701 -5.8452 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6980 1.9377 -2.3864 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8243 1.1877 -2.1251 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9364 1.8127 -2.0214 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8189 -0.2697 -1.9633 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1681 -0.7734 -0.7010 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3098 -2.2707 -0.7149 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6962 -2.9856 0.4385 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1991 -2.5899 1.7767 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5716 -3.3958 2.8718 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0874 -3.2474 2.8725 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5619 -4.0387 3.9949 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0527 -3.8467 3.9045 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6510 -4.3325 2.6161 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3219 -5.8323 2.5387 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1608 -4.2128 2.6851 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9749 -0.5047 4.7942 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6390 0.1805 3.2922 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3794 -1.1206 3.1870 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9032 1.5850 3.0068 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6303 1.3629 4.7955 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1003 -0.5173 4.2482 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2835 -0.1499 2.5148 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2928 1.8359 4.6600 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6114 2.1935 2.9430 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7838 -0.0843 3.9456 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9731 0.4174 2.2663 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1094 1.1410 3.0648 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0782 2.5187 2.6440 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4966 2.7739 5.1901 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6239 1.4486 5.4470 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7569 3.4926 6.0118 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5141 2.5400 4.7564 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9060 5.1693 4.6097 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6580 5.0688 4.5289 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6743 4.5908 2.2727 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9453 5.7471 2.5430 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6433 2.7588 2.1372 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6478 4.2116 2.1418 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9166 5.1074 -1.8056 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0960 3.6526 -1.7162 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8567 3.7075 -2.4901 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2697 4.8047 -4.0501 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6973 3.1278 -4.6809 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0350 4.2285 -5.2092 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7772 2.9195 -3.9866 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8179 1.9956 -5.9506 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5377 2.6590 -7.0318 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8899 1.3535 -5.6812 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2726 0.6796 -4.7246 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1000 0.2047 -7.7621 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2549 -0.4334 -6.5706 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6153 -1.6015 -5.3475 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5582 -2.0866 -7.0791 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4034 -0.7106 -7.5290 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4505 -0.0771 -5.8497 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6655 -2.9720 -6.8094 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7088 -2.5258 -5.0748 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6173 -1.0090 -5.4937 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6408 -1.5799 -7.2524 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7957 -3.4497 -6.7418 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0532 -2.7224 -5.1524 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6506 -3.8665 -5.3389 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3090 -0.7838 -2.8337 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8617 -0.6617 -1.9608 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6891 -0.3845 0.1888 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1066 -0.4701 -0.6523 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3940 -2.5123 -0.8466 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8113 -2.6429 -1.6451 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9313 -4.0767 0.3003 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5910 -2.9270 0.3127 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3077 -2.6913 1.7864 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9077 -1.5169 1.9842 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9566 -2.9693 3.8359 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8946 -4.4597 2.7863 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3098 -3.6193 1.8994 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1809 -2.1934 2.9646 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2223 -3.5958 4.9454 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2594 -5.0916 3.9948 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2288 -2.7346 3.9679 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5872 -4.3265 4.7586 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2959 -3.8258 1.7177 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2900 -5.9190 2.1851 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4764 -6.2250 3.5678 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0554 -6.2826 1.8330 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5246 -3.7980 1.7243 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4567 -3.5312 3.4808 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6381 -5.2122 2.7779 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 2 0 12 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 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 16 30 1 0 30 31 1 0 31 32 2 0 31 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 42 44 1 0 1 45 1 0 1 46 1 0 1 47 1 0 2 48 1 0 2 49 1 0 3 50 1 0 3 51 1 0 4 52 1 0 4 53 1 0 5 54 1 0 5 55 1 0 6 56 1 0 6 57 1 0 7 58 1 0 7 59 1 0 8 60 1 0 8 61 1 0 9 62 1 0 9 63 1 0 10 64 1 0 10 65 1 0 11 66 1 0 11 67 1 0 15 68 1 0 15 69 1 0 16 70 1 6 17 71 1 0 17 72 1 0 21 73 1 0 21 74 1 0 22 75 1 0 22 76 1 0 23 77 1 0 23 78 1 0 24 79 1 0 24 80 1 0 25 81 1 0 25 82 1 0 26 83 1 0 26 84 1 0 27 85 1 0 27 86 1 0 28 87 1 0 28 88 1 0 29 89 1 0 29 90 1 0 29 91 1 0 33 92 1 0 33 93 1 0 34 94 1 0 34 95 1 0 35 96 1 0 35 97 1 0 36 98 1 0 36 99 1 0 37100 1 0 37101 1 0 38102 1 0 38103 1 0 39104 1 0 39105 1 0 40106 1 0 40107 1 0 41108 1 0 41109 1 0 42110 1 0 43111 1 0 43112 1 0 43113 1 0 44114 1 0 44115 1 0 44116 1 0 M END