HMDB0069035 RDKit 3D TG(i-22:0/15:0/8:0) 146145 0 0 0 0 0 0 0 0999 V2000 4.5477 10.2159 5.5456 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5893 10.0934 4.4980 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1940 10.4378 3.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1750 9.6676 2.4125 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8212 9.6541 3.0302 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8365 8.8754 2.1434 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2246 7.4544 1.9366 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2610 6.7168 3.2463 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9005 6.7498 3.9143 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1530 6.1493 3.0304 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1339 4.6932 2.7068 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9015 4.1463 1.7839 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6610 2.7072 1.4510 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6849 2.5302 0.8478 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8942 1.1163 0.3879 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0964 0.3090 0.3544 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1069 0.6013 -0.0202 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2262 -0.7145 -0.4892 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1397 -1.5964 0.2524 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7907 -1.8995 1.5732 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6286 -2.4959 1.9873 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7926 -2.7535 1.0282 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1844 -2.8923 3.3087 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5041 -1.9614 4.2105 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1875 -0.8040 4.7920 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7615 0.2603 3.9497 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3783 1.2796 4.9591 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0162 2.4309 4.2416 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0992 1.8666 3.3363 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6020 -0.5808 -1.9596 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7734 -1.7783 -2.6361 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7876 -2.7243 -2.8035 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6761 -2.4552 -2.3025 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0711 -3.9608 -3.5349 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9311 -4.8978 -3.6272 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3080 -4.5074 -4.2916 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3910 -4.1927 -5.7093 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3139 -3.1024 -6.3595 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0789 -1.7076 -5.9409 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3446 -1.2210 -6.0465 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9388 -1.2518 -7.3984 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3548 -0.8109 -7.4024 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4136 -1.6264 -6.8057 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3778 -2.0843 -5.4185 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7110 -2.8271 -5.0852 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6002 -3.3033 -3.6380 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8137 -4.0637 -3.1844 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6105 -4.4898 -1.7345 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3991 -5.3562 -1.5366 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2768 -5.7228 -0.0619 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0562 -6.5630 0.1717 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8960 -6.9264 1.6377 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6503 -7.7572 1.8415 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0755 -7.7328 2.1462 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0027 10.6619 6.5090 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7519 10.9223 5.2767 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1238 9.2559 5.9073 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5059 10.7027 4.8028 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9344 8.9976 4.4888 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1443 10.4558 2.4917 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9312 11.5599 3.1102 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0419 10.0870 1.3607 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5700 8.6125 2.2870 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4315 10.6821 3.1056 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8153 9.2072 4.0448 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8466 8.9395 2.6315 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7326 9.4378 1.1795 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4717 7.0036 1.2486 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2134 7.3819 1.4014 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6031 5.6728 3.1173 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9980 7.1850 3.9432 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9805 6.0633 4.8101 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6450 7.7519 4.2587 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1227 6.1435 3.6158 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3246 6.6905 2.0848 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1631 4.0860 3.6433 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1107 4.6380 2.2219 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8007 4.7375 0.8220 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9421 4.3316 2.1370 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4154 2.4218 0.6575 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7768 2.0391 2.3378 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5316 2.8160 1.4670 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7182 3.1388 -0.1010 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1898 -1.1628 -0.4970 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2411 -2.5777 -0.3180 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2120 -1.2213 0.2394 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0200 -3.4459 3.8688 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4535 -3.7702 3.1574 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1289 -2.5886 5.0966 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4887 -1.6751 3.7319 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4954 -0.2712 5.5314 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0153 -1.1477 5.5098 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0021 0.7724 3.3518 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6240 -0.0745 3.3656 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1865 0.7414 5.5159 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6296 1.5907 5.7016 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3117 3.0535 3.6841 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5334 3.0527 5.0179 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5771 0.9644 3.7542 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8278 2.6289 3.0284 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5550 1.5394 2.4070 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8455 0.0939 -2.3910 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5637 -0.0315 -1.9852 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5019 -3.7807 -4.5192 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9300 -4.4426 -2.9535 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2820 -5.8930 -4.0524 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7094 -5.2031 -2.5495 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0501 -5.3656 -4.1200 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8645 -3.6841 -3.7079 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4925 -4.1427 -5.9762 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0957 -5.1492 -6.2800 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4137 -3.2509 -6.4778 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0226 -3.1327 -7.4670 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6657 -1.0185 -6.6232 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4649 -1.4837 -4.9388 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9833 -1.5253 -5.2569 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2168 -0.0787 -5.8405 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7908 -2.2337 -7.9217 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3767 -0.4887 -8.0285 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5942 -0.5462 -8.4913 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3797 0.2158 -6.9107 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3804 -1.0057 -6.9398 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6738 -2.5286 -7.4508 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5715 -2.8432 -5.2045 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2841 -1.2815 -4.6909 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7407 -3.6973 -5.7444 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5421 -2.1618 -5.2751 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7419 -4.0091 -3.6487 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4544 -2.4415 -2.9555 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6702 -3.3293 -3.1559 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0702 -4.9199 -3.8224 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5080 -5.0880 -1.4067 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5958 -3.6187 -1.0552 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5601 -6.3167 -2.0790 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4755 -4.8788 -1.9027 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2258 -4.8108 0.5789 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2013 -6.2559 0.2140 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1547 -6.0423 -0.1753 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2102 -7.5274 -0.3660 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8471 -6.0101 2.2605 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7492 -8.3337 2.8028 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4970 -8.4364 1.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7624 -7.0963 2.0296 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7684 -8.0228 1.3286 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6265 -7.2091 2.9696 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7140 -8.6746 2.5987 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 2 0 15 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 1 0 18 30 1 0 30 31 1 0 31 32 1 0 32 33 2 0 32 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 51 52 1 0 52 53 1 0 52 54 1 0 1 55 1 0 1 56 1 0 1 57 1 0 2 58 1 0 2 59 1 0 3 60 1 0 3 61 1 0 4 62 1 0 4 63 1 0 5 64 1 0 5 65 1 0 6 66 1 0 6 67 1 0 7 68 1 0 7 69 1 0 8 70 1 0 8 71 1 0 9 72 1 0 9 73 1 0 10 74 1 0 10 75 1 0 11 76 1 0 11 77 1 0 12 78 1 0 12 79 1 0 13 80 1 0 13 81 1 0 14 82 1 0 14 83 1 0 18 84 1 6 19 85 1 0 19 86 1 0 23 87 1 0 23 88 1 0 24 89 1 0 24 90 1 0 25 91 1 0 25 92 1 0 26 93 1 0 26 94 1 0 27 95 1 0 27 96 1 0 28 97 1 0 28 98 1 0 29 99 1 0 29100 1 0 29101 1 0 30102 1 0 30103 1 0 34104 1 0 34105 1 0 35106 1 0 35107 1 0 36108 1 0 36109 1 0 37110 1 0 37111 1 0 38112 1 0 38113 1 0 39114 1 0 39115 1 0 40116 1 0 40117 1 0 41118 1 0 41119 1 0 42120 1 0 42121 1 0 43122 1 0 43123 1 0 44124 1 0 44125 1 0 45126 1 0 45127 1 0 46128 1 0 46129 1 0 47130 1 0 47131 1 0 48132 1 0 48133 1 0 49134 1 0 49135 1 0 50136 1 0 50137 1 0 51138 1 0 51139 1 0 52140 1 0 53141 1 0 53142 1 0 53143 1 0 54144 1 0 54145 1 0 54146 1 0 M END