HMDB0045678 RDKit 3D TG(20:0/14:1(9Z)/18:3(9Z,12Z,15Z)) 159158 0 0 0 0 0 0 0 0999 V2000 -0.8211 -3.3256 -9.8894 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3238 -3.4441 -9.5804 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0228 -2.4315 -10.3907 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7276 -1.4965 -9.8216 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9499 -1.2803 -8.3718 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3914 0.0623 -8.0734 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4447 0.2711 -7.2331 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7725 -0.7994 -6.4332 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9654 -0.4190 -5.0258 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5646 -1.1326 -4.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1479 -2.4596 -4.4273 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6377 -2.4704 -4.1813 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2672 -3.8288 -4.3776 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6606 -4.8298 -3.3877 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2901 -6.1659 -3.4847 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7548 -7.2031 -2.5621 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8516 -6.9786 -1.1038 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1547 -5.8411 -0.5318 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7857 -4.9831 0.1370 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7680 -5.6393 -0.6958 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2205 -4.4984 -0.1303 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7565 -4.3515 -0.2692 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2467 -4.3165 -1.7026 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1631 -4.0483 -1.6119 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6491 -2.8195 -1.1791 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7620 -1.9406 -0.9067 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0789 -2.4802 -1.0166 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7304 -2.0567 -2.2856 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2014 -1.6683 -2.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2202 -0.5330 -1.0443 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5067 0.6751 -1.5108 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4011 1.7699 -0.4513 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6760 2.9656 -1.0424 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4421 3.9801 0.0826 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7448 5.1909 -0.4440 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3737 6.1696 0.6360 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4098 5.5428 1.6258 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0085 6.5813 2.6384 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0072 5.9949 3.6290 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4791 6.9752 4.6418 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4916 6.2381 5.5263 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0783 7.1665 6.5488 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0878 6.4246 7.3928 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7259 7.3505 8.4186 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7072 6.5392 9.2105 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0857 -5.4050 0.4322 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8077 -5.1521 1.4734 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0121 -3.9927 1.7780 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4256 -6.3236 2.1076 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6692 -6.9645 3.1927 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3577 -6.2642 4.4371 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4198 -5.7537 5.3137 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2435 -4.5973 4.9209 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4082 -3.3143 4.8745 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2991 -2.1954 4.4272 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5907 -0.8920 4.3285 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9030 0.1871 5.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9972 0.2410 6.0075 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0518 1.2891 5.6438 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1390 1.3065 6.7212 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1897 2.3176 6.3924 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6378 -3.1112 -10.9584 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2946 -4.2305 -9.5281 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4244 -2.4764 -9.2824 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6201 -4.4400 -9.9702 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4076 -3.3371 -8.5096 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9390 -2.4672 -11.4910 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2180 -0.7710 -10.4866 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6695 -2.0729 -7.7066 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0852 -1.1245 -8.2956 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7960 0.9540 -8.5994 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0683 1.3091 -7.0549 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0016 -1.8080 -6.7190 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6487 -0.6827 -6.6222 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5363 0.5832 -4.7652 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6488 -0.7229 -3.0898 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7308 -3.1419 -3.6169 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -2.9227 -5.3586 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8543 -2.1975 -3.1150 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1569 -1.6848 -4.7777 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0634 -4.1964 -5.3996 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3613 -3.8012 -4.2479 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5880 -4.9543 -3.7191 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7379 -4.4329 -2.3757 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0758 -6.5454 -4.5312 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4134 -6.1178 -3.4540 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7244 -7.5208 -2.8856 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3634 -8.1428 -2.7741 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5978 -7.8971 -0.5005 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9577 -6.8516 -0.8783 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7910 -3.6260 -0.5636 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4837 -4.4781 0.9579 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4323 -3.4213 0.2105 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6821 -3.4445 -2.2010 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4507 -5.2162 -2.2668 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1496 -1.5979 -0.3134 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6666 -3.3020 -0.5370 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2277 -1.2158 -2.7311 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7250 -2.8805 -3.0609 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6079 -1.3264 -3.0148 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7612 -2.5356 -1.7088 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3256 -0.2525 -0.9661 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8981 -0.8400 -0.0427 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0659 1.1409 -2.3810 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4902 0.4949 -1.8856 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8665 1.3347 0.4139 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4143 2.0507 -0.1017 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4055 3.4784 -1.7236 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7535 2.6810 -1.5538 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8827 3.4862 0.8966 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4652 4.3018 0.4060 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4523 5.7317 -1.1236 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8127 4.9521 -0.9973 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2516 6.5800 1.1510 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8422 7.0261 0.1616 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7964 4.6360 2.1123 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5145 5.2235 1.0467 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8624 7.0496 3.1453 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4561 7.3834 2.1078 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8514 5.5649 3.0949 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5185 5.1646 4.1738 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3353 7.2803 5.3387 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9778 7.8552 4.1914 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9063 5.4504 6.0369 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2959 5.7800 4.9150 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6311 8.0135 6.0753 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2907 7.5790 7.2060 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8950 6.0218 6.7575 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6365 5.5949 7.9418 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3111 8.1107 7.8350 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9723 7.8381 9.0518 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2616 5.5308 9.3956 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9927 7.0237 10.1881 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6388 6.3716 8.6496 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5567 -7.1410 1.2783 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5164 -6.1457 2.3418 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0581 -8.0234 3.3843 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3490 -7.2440 2.6980 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3878 -5.4261 4.2589 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2698 -6.9696 5.0903 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0971 -6.5879 5.7032 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9023 -5.4450 6.2906 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8379 -4.6473 4.0247 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9823 -4.4256 5.7658 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5320 -3.3827 4.2556 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1222 -3.1661 5.9700 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6681 -2.4034 3.3673 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2102 -2.1950 5.0259 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7408 -0.7754 3.6275 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3234 1.1185 4.8871 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5512 0.5006 7.0161 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5419 -0.6791 6.1651 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5160 1.0200 4.6729 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5525 2.2649 5.6575 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6090 0.3016 6.7433 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5920 1.5491 7.6634 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8480 1.8920 5.6007 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7524 3.2928 6.1015 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8381 2.4080 7.3008 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 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 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 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 22 46 1 0 46 47 1 0 47 48 2 0 47 49 1 0 49 50 1 0 50 51 1 0 51 52 1 0 52 53 1 0 53 54 1 0 54 55 1 0 55 56 1 0 56 57 2 0 57 58 1 0 58 59 1 0 59 60 1 0 60 61 1 0 1 62 1 0 1 63 1 0 1 64 1 0 2 65 1 0 2 66 1 0 3 67 1 0 4 68 1 0 5 69 1 0 5 70 1 0 6 71 1 0 7 72 1 0 8 73 1 0 8 74 1 0 9 75 1 0 10 76 1 0 11 77 1 0 11 78 1 0 12 79 1 0 12 80 1 0 13 81 1 0 13 82 1 0 14 83 1 0 14 84 1 0 15 85 1 0 15 86 1 0 16 87 1 0 16 88 1 0 17 89 1 0 17 90 1 0 21 91 1 0 21 92 1 0 22 93 1 1 23 94 1 0 23 95 1 0 27 96 1 0 27 97 1 0 28 98 1 0 28 99 1 0 29100 1 0 29101 1 0 30102 1 0 30103 1 0 31104 1 0 31105 1 0 32106 1 0 32107 1 0 33108 1 0 33109 1 0 34110 1 0 34111 1 0 35112 1 0 35113 1 0 36114 1 0 36115 1 0 37116 1 0 37117 1 0 38118 1 0 38119 1 0 39120 1 0 39121 1 0 40122 1 0 40123 1 0 41124 1 0 41125 1 0 42126 1 0 42127 1 0 43128 1 0 43129 1 0 44130 1 0 44131 1 0 45132 1 0 45133 1 0 45134 1 0 49135 1 0 49136 1 0 50137 1 0 50138 1 0 51139 1 0 51140 1 0 52141 1 0 52142 1 0 53143 1 0 53144 1 0 54145 1 0 54146 1 0 55147 1 0 55148 1 0 56149 1 0 57150 1 0 58151 1 0 58152 1 0 59153 1 0 59154 1 0 60155 1 0 60156 1 0 61157 1 0 61158 1 0 61159 1 0 M END