HMDB0007203 RDKit 3D DG(18:1(11Z)/22:1(13Z)/0:0) 128127 0 0 0 0 0 0 0 0999 V2000 17.2701 -1.0124 -1.5514 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0943 -0.1613 -1.1624 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3183 -0.8538 -0.0766 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1185 -0.0952 0.4001 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0911 0.1723 -0.6468 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5242 -1.1253 -1.2468 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5193 -0.7129 -2.2292 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2547 -1.0540 -2.1474 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7257 -1.8840 -1.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6491 -1.1213 -0.2414 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2197 -2.0675 0.8207 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1831 -1.6624 1.7878 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4229 -0.5391 2.7109 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6485 0.8183 2.1892 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4851 1.3367 1.3354 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2967 1.3805 2.2461 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0913 1.8751 1.5487 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6902 0.9886 0.4323 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9920 -0.0129 0.7336 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0493 1.2395 -0.8572 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6412 0.4320 -1.9286 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1615 0.5894 -2.1733 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9944 2.0618 -2.5974 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3760 2.9359 -1.6019 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4231 0.2666 -1.0853 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3382 -0.5891 -1.0616 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0006 -1.1013 -2.1486 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3232 -0.8182 0.2486 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6113 -1.5319 0.2243 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7171 -0.8064 -0.5613 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9338 0.5656 0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2961 0.6415 1.4255 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4893 0.0506 1.9915 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8507 0.4364 1.6331 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3944 0.2917 0.2836 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8658 0.7297 0.2016 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0257 2.1572 0.5357 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4861 2.5801 0.4867 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1512 2.3764 -0.7816 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2091 1.6129 -0.9335 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8238 0.8854 0.1783 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2665 1.3013 0.4151 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.8981 0.5879 1.5364 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.9861 -0.8742 1.5740 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.7134 -1.6250 0.5484 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.2151 -1.5818 -0.8366 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0624 -2.4425 -1.7794 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.4918 -1.9747 -1.8074 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4010 -1.8037 -0.7985 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1630 -1.4658 -2.5626 H 0 0 0 0 0 0 0 0 0 0 0 0 18.1885 -0.3853 -1.5594 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4605 0.8417 -0.8101 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4873 0.0393 -2.0605 H 0 0 0 0 0 0 0 0 0 0 0 0 16.0032 -0.9499 0.8084 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0169 -1.8651 -0.3982 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4823 0.9023 0.7740 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7082 -0.6137 1.2925 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5571 0.7028 -1.4948 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2774 0.8151 -0.2612 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4226 -1.6003 -1.7324 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2117 -1.8099 -0.4742 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8600 -0.0948 -3.0612 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5375 -0.7012 -2.9359 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4133 -2.3735 -0.3981 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1140 -2.7132 -1.5474 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0871 -0.1794 0.0479 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8068 -0.9001 -0.9383 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1288 -2.3707 1.4306 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9194 -3.0685 0.3447 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9467 -2.5778 2.4453 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1673 -1.5278 1.2721 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3641 -0.8155 3.2985 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6428 -0.5648 3.5266 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6064 1.5003 3.1276 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5755 1.0380 1.7189 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7052 2.3559 0.9593 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3543 0.6718 0.4707 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5366 2.0665 3.0955 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0587 0.3496 2.6358 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3225 2.8917 1.1078 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2267 2.0701 2.2244 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2260 0.6436 -2.8548 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7842 -0.6384 -1.6096 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8945 0.0362 -3.1024 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7013 2.1894 -3.4520 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9808 2.2439 -3.0032 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7006 3.6862 -1.6239 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3168 0.1072 0.8662 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4039 -1.4945 0.8025 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4450 -2.5319 -0.2691 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9963 -1.7928 1.2286 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3233 -0.7204 -1.5934 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5740 -1.4662 -0.5795 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6251 1.1582 -0.6093 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9368 1.0892 -0.2000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4118 0.1451 1.9776 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1569 1.7069 1.8335 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4252 0.2223 3.1289 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3536 -1.0928 1.9941 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0653 1.5198 1.9408 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5428 -0.1071 2.3605 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9067 0.7943 -0.5408 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4256 -0.7995 -0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1389 0.5980 -0.8859 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5108 0.0405 0.7720 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6524 2.5091 1.4942 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4914 2.7664 -0.2465 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4282 3.7188 0.6385 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9771 2.2335 1.4009 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7507 2.8892 -1.6675 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6933 1.4781 -1.9142 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7911 -0.2108 -0.1238 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3205 0.9114 1.1454 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2127 2.4124 0.7917 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.8743 1.4207 -0.4776 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.9450 1.0162 1.6584 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.3923 0.9340 2.4923 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.4276 -1.1256 2.6126 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9448 -1.3304 1.7051 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.8021 -1.3283 0.6228 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.7378 -2.7165 0.8679 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1826 -2.0349 -0.9142 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.1152 -0.5798 -1.2522 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.0365 -3.5042 -1.5186 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.6385 -2.3175 -2.7889 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.9827 -2.4833 -2.6872 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.0799 -2.3180 -0.9255 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.5810 -0.8853 -2.0004 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 2 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 2 0 18 20 1 0 20 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 2 0 26 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 38 39 1 0 39 40 2 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 1 49 1 0 1 50 1 0 1 51 1 0 2 52 1 0 2 53 1 0 3 54 1 0 3 55 1 0 4 56 1 0 4 57 1 0 5 58 1 0 5 59 1 0 6 60 1 0 6 61 1 0 7 62 1 0 8 63 1 0 9 64 1 0 9 65 1 0 10 66 1 0 10 67 1 0 11 68 1 0 11 69 1 0 12 70 1 0 12 71 1 0 13 72 1 0 13 73 1 0 14 74 1 0 14 75 1 0 15 76 1 0 15 77 1 0 16 78 1 0 16 79 1 0 17 80 1 0 17 81 1 0 21 82 1 0 21 83 1 0 22 84 1 6 23 85 1 0 23 86 1 0 24 87 1 0 28 88 1 0 28 89 1 0 29 90 1 0 29 91 1 0 30 92 1 0 30 93 1 0 31 94 1 0 31 95 1 0 32 96 1 0 32 97 1 0 33 98 1 0 33 99 1 0 34100 1 0 34101 1 0 35102 1 0 35103 1 0 36104 1 0 36105 1 0 37106 1 0 37107 1 0 38108 1 0 38109 1 0 39110 1 0 40111 1 0 41112 1 0 41113 1 0 42114 1 0 42115 1 0 43116 1 0 43117 1 0 44118 1 0 44119 1 0 45120 1 0 45121 1 0 46122 1 0 46123 1 0 47124 1 0 47125 1 0 48126 1 0 48127 1 0 48128 1 0 M END