HMDB0099444 RDKit 3D TG(14:0/i-13:0/a-13:0)[rac] 131130 0 0 0 0 0 0 0 0999 V2000 6.6926 -1.7815 4.2603 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7982 -1.0789 2.9283 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1866 -1.9002 1.8380 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2237 -1.3059 0.4882 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5744 -1.0040 -0.0539 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5094 -0.4048 -1.4363 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7291 0.8828 -1.4920 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7152 1.4411 -2.9052 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9527 2.7368 -3.0168 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5029 2.6166 -2.6180 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7842 3.9530 -2.7823 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3312 3.8221 -2.3499 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5852 5.1104 -2.5114 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1641 4.9828 -2.0382 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0774 5.2759 -0.8340 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8823 4.5708 -2.8235 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2131 4.4220 -2.4632 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5515 3.4436 -1.4165 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5965 1.9935 -1.7275 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1568 1.5591 -2.9030 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7537 1.6142 -4.1841 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6062 2.1544 -4.3993 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4510 1.1363 -5.3943 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8590 0.7443 -5.2351 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9926 -0.4295 -4.2550 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4410 -0.8109 -4.1388 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7456 -1.9300 -3.2497 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4887 -1.8618 -1.8079 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1147 -1.6662 -1.2925 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1289 -2.7232 -1.7470 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7497 -2.4550 -1.2057 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7109 -2.4346 0.2873 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7285 -3.4185 -1.7770 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0584 -4.8428 -1.4483 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9123 3.6837 -0.1803 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5536 4.0391 0.9888 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7990 4.1380 0.9648 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7721 4.2984 2.2316 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6466 4.5709 3.4073 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5121 3.4036 3.8084 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6642 2.2164 4.2164 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4764 1.0225 4.6514 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4950 -0.1104 5.0783 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2694 -1.2918 5.5212 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5281 -2.4309 6.0438 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5628 -3.2167 5.2817 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3258 -2.6323 4.7432 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4303 -3.7981 4.0421 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6420 -2.1494 5.8057 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6622 -1.8705 4.7937 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0275 -1.1641 4.9069 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1674 -2.7564 4.1662 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4422 -0.0656 3.0292 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9094 -1.0104 2.7253 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1265 -2.0992 2.1117 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6898 -2.9057 1.8543 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6511 -0.3310 0.5196 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6257 -1.9392 -0.1960 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2240 -0.4399 0.6274 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0915 -2.0020 -0.1901 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9617 -1.1355 -2.0807 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5319 -0.2715 -1.8308 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6933 0.7819 -1.1815 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2301 1.5931 -0.8068 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7768 1.6697 -3.1943 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3028 0.7029 -3.6176 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1020 3.2305 -3.9808 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3992 3.4521 -2.2600 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3590 2.2436 -1.6068 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0286 1.9083 -3.3432 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2239 4.7499 -2.1643 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8693 4.2435 -3.8437 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8864 3.0769 -3.0787 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2499 3.3574 -1.3643 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0973 5.9139 -1.9111 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5624 5.4161 -3.5575 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8573 4.2416 -3.3630 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5393 5.4624 -2.1234 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6677 3.6807 -1.1547 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5679 1.5312 -1.5620 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2008 1.4828 -0.8936 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8669 0.2096 -5.7146 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2943 1.8411 -6.2540 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5297 1.5604 -4.8920 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2293 0.3198 -6.2060 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4404 -1.3105 -4.6611 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5745 -0.0723 -3.3229 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7615 -1.0340 -5.2121 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0678 0.1083 -3.8886 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3306 -2.8837 -3.7144 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8745 -2.1224 -3.3542 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8946 -2.7986 -1.3166 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1034 -0.9964 -1.4024 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2260 -1.9043 -0.1445 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7288 -0.6496 -1.2457 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4625 -3.6933 -1.2800 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1838 -2.8242 -2.8265 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4604 -1.4353 -1.5740 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4329 -3.1297 0.7633 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9559 -1.4106 0.6689 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7075 -2.7501 0.6627 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7036 -3.3315 -2.8807 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7513 -3.1525 -1.3866 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0541 -5.1493 -1.8044 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3052 -5.4913 -1.9153 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0174 -5.0402 -0.3553 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0840 3.4421 2.4095 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1467 5.1973 2.0314 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3294 5.4126 3.1575 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9760 4.8571 4.2626 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2281 3.1764 3.0253 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0676 3.7061 4.7316 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9792 1.9130 3.4027 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0053 2.5227 5.0752 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1544 1.2600 5.4664 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0179 0.6367 3.7754 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9329 -0.3406 4.1561 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8974 0.3070 5.9005 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9520 -0.9146 6.3631 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0512 -1.5855 4.7455 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3241 -3.1811 6.4247 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0992 -2.0973 7.0537 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1222 -3.6459 4.3878 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2795 -4.1831 5.8294 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4688 -1.8944 3.9531 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0701 -3.9573 3.0265 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5212 -3.5461 4.0232 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3287 -4.6701 4.7198 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1828 -1.4864 6.5405 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4385 -1.5814 5.2826 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1546 -3.0258 6.2702 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 2 0 14 16 1 0 16 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 29 30 1 0 30 31 1 0 31 32 1 0 31 33 1 0 33 34 1 0 18 35 1 0 35 36 1 0 36 37 2 0 36 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 47 49 1 0 1 50 1 0 1 51 1 0 1 52 1 0 2 53 1 0 2 54 1 0 3 55 1 0 3 56 1 0 4 57 1 0 4 58 1 0 5 59 1 0 5 60 1 0 6 61 1 0 6 62 1 0 7 63 1 0 7 64 1 0 8 65 1 0 8 66 1 0 9 67 1 0 9 68 1 0 10 69 1 0 10 70 1 0 11 71 1 0 11 72 1 0 12 73 1 0 12 74 1 0 13 75 1 0 13 76 1 0 17 77 1 0 17 78 1 0 18 79 1 1 19 80 1 0 19 81 1 0 23 82 1 0 23 83 1 0 24 84 1 0 24 85 1 0 25 86 1 0 25 87 1 0 26 88 1 0 26 89 1 0 27 90 1 0 27 91 1 0 28 92 1 0 28 93 1 0 29 94 1 0 29 95 1 0 30 96 1 0 30 97 1 0 31 98 1 0 32 99 1 0 32100 1 0 32101 1 0 33102 1 0 33103 1 0 34104 1 0 34105 1 0 34106 1 0 38107 1 0 38108 1 0 39109 1 0 39110 1 0 40111 1 0 40112 1 0 41113 1 0 41114 1 0 42115 1 0 42116 1 0 43117 1 0 43118 1 0 44119 1 0 44120 1 0 45121 1 0 45122 1 0 46123 1 0 46124 1 0 47125 1 0 48126 1 0 48127 1 0 48128 1 0 49129 1 0 49130 1 0 49131 1 0 M END