HMDB0096210 RDKit 3D TG(12:0/i-21:0/a-15:0)[rac] 155154 0 0 0 0 0 0 0 0999 V2000 2.6322 -7.5369 -7.4421 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7623 -8.0705 -6.0483 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1289 -9.4300 -5.8472 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6738 -9.4413 -6.1780 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1544 -8.4465 -5.3740 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1229 -8.6649 -3.9230 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8534 -7.6682 -3.1181 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3812 -6.2878 -3.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2139 -5.4215 -4.1893 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2710 -4.0273 -3.8288 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5658 -3.2358 -2.9290 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9333 -2.9181 -3.3582 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4405 -3.5459 -4.3269 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6916 -1.9546 -2.7520 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0037 -1.5553 -3.0629 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3649 -0.3382 -2.2052 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.4571 0.5015 -2.7824 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3261 1.8682 -2.4217 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1700 2.8658 -2.8567 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1308 2.6167 -3.5848 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8846 4.2745 -2.4332 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6714 4.7185 -3.2630 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2390 6.1374 -2.9857 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0200 6.3754 -3.8506 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3912 7.7074 -3.7437 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9306 8.0591 -2.3244 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2656 9.3877 -2.4367 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7209 9.9848 -1.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2956 9.2298 -0.4453 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5535 8.8678 -1.2110 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4717 8.1061 -0.2601 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7991 9.0098 0.9133 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6895 7.6559 -1.0177 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3017 6.7595 -2.1515 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3241 -0.5276 -0.8459 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3667 -0.0077 -0.0221 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4513 0.7194 -0.5419 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3074 -0.2352 1.4457 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0604 0.3833 2.0571 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0068 0.0591 3.5275 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7949 0.5789 4.2217 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6405 2.0746 4.2417 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6405 2.4572 4.9609 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8193 2.0063 4.1771 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1303 2.2118 4.8325 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4379 1.5373 6.1006 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5617 0.0584 6.1435 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4232 -0.7827 5.7256 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7564 -2.2899 5.8826 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5990 -3.0826 5.3720 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2901 -2.8706 6.0556 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7280 -3.7646 5.3584 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1010 -3.6172 5.9257 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2496 -3.9636 7.3630 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9260 -5.4133 7.6642 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8758 -6.3294 6.8727 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1307 -5.7355 9.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4757 -6.8387 -7.6232 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6788 -8.3204 -8.2052 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7165 -6.8845 -7.5525 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4800 -7.3091 -5.3307 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8691 -8.2505 -5.8910 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4174 -9.8141 -4.8710 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6333 -10.1039 -6.5933 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2375 -10.4459 -6.0082 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5624 -9.2320 -7.2678 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2530 -8.6323 -5.6814 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0501 -7.4689 -5.7961 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9206 -8.7184 -3.4997 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5223 -9.7109 -3.7412 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8794 -8.0829 -2.0488 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9670 -7.6723 -3.3533 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5745 -6.2905 -2.3764 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1070 -5.7683 -2.2776 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6980 -5.8226 -4.7531 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0264 -5.3616 -4.8936 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3967 -3.4980 -4.8084 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3002 -4.0795 -3.4098 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5732 -3.6867 -1.8781 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0219 -2.2579 -2.7398 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7564 -2.3550 -2.8459 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1162 -1.2464 -4.1151 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4132 0.3388 -2.4227 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5395 0.3912 -3.8726 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4145 0.1158 -2.3203 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7248 4.8968 -2.7131 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6424 4.2372 -1.3527 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8162 4.0121 -3.0369 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8983 4.5485 -4.3210 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0433 6.8430 -3.2637 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0327 6.2282 -1.9218 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2903 5.5323 -3.6826 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3877 6.2523 -4.8996 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9296 8.5318 -4.2315 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4108 7.6359 -4.3165 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8860 8.1741 -1.7311 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3282 7.2253 -1.9808 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9876 10.1014 -2.8822 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4343 9.3321 -3.2108 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5509 10.2376 -0.4778 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2810 10.9906 -1.4490 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0980 8.3747 0.1494 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6697 9.9363 0.3579 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3472 8.2831 -2.1265 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0872 9.7828 -1.5133 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9442 7.2144 0.1550 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0127 10.0516 0.5834 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9697 9.0558 1.6392 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6917 8.6533 1.4936 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4748 7.2513 -0.3622 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1232 8.5802 -1.4991 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3348 6.2292 -1.8951 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0311 5.8993 -2.2460 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1135 7.2590 -3.1117 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3357 -1.3239 1.6890 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1809 0.2474 1.9085 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0416 1.4700 1.8469 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1911 -0.0601 1.5335 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9283 -1.0689 3.5709 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9571 0.3278 4.0444 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0721 0.0587 3.7889 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7991 0.2788 5.3165 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6175 2.5041 3.2050 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5200 2.4940 4.7335 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6205 3.5652 5.0797 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5543 2.0448 5.9779 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6627 1.1137 3.5858 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8491 2.8167 3.3149 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3455 3.3206 4.9077 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9129 1.8721 4.0808 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8417 1.9360 6.9710 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4897 1.9056 6.3908 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5304 -0.2384 5.6458 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7651 -0.1987 7.2355 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5345 -0.6174 6.3246 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2713 -0.6849 4.6152 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6546 -2.5033 5.2785 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9400 -2.4391 6.9610 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4146 -2.8826 4.2753 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8432 -4.1839 5.3798 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0014 -1.8125 5.9810 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3548 -3.0928 7.1406 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7603 -3.4208 4.2965 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3867 -4.8171 5.3404 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4177 -2.5579 5.7982 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7758 -4.2557 5.3169 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6897 -3.2863 8.0303 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3373 -3.8423 7.6353 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9155 -5.7026 7.3430 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5874 -7.3769 7.1570 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7211 -6.2141 5.7959 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9192 -6.2252 7.2043 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2164 -5.9066 9.3207 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8103 -4.9113 9.7979 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5988 -6.6828 9.3200 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 29 30 1 0 30 31 1 0 31 32 1 0 31 33 1 0 33 34 1 0 16 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 48 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 55 57 1 0 1 58 1 0 1 59 1 0 1 60 1 0 2 61 1 0 2 62 1 0 3 63 1 0 3 64 1 0 4 65 1 0 4 66 1 0 5 67 1 0 5 68 1 0 6 69 1 0 6 70 1 0 7 71 1 0 7 72 1 0 8 73 1 0 8 74 1 0 9 75 1 0 9 76 1 0 10 77 1 0 10 78 1 0 11 79 1 0 11 80 1 0 15 81 1 0 15 82 1 0 16 83 1 1 17 84 1 0 17 85 1 0 21 86 1 0 21 87 1 0 22 88 1 0 22 89 1 0 23 90 1 0 23 91 1 0 24 92 1 0 24 93 1 0 25 94 1 0 25 95 1 0 26 96 1 0 26 97 1 0 27 98 1 0 27 99 1 0 28100 1 0 28101 1 0 29102 1 0 29103 1 0 30104 1 0 30105 1 0 31106 1 0 32107 1 0 32108 1 0 32109 1 0 33110 1 0 33111 1 0 34112 1 0 34113 1 0 34114 1 0 38115 1 0 38116 1 0 39117 1 0 39118 1 0 40119 1 0 40120 1 0 41121 1 0 41122 1 0 42123 1 0 42124 1 0 43125 1 0 43126 1 0 44127 1 0 44128 1 0 45129 1 0 45130 1 0 46131 1 0 46132 1 0 47133 1 0 47134 1 0 48135 1 0 48136 1 0 49137 1 0 49138 1 0 50139 1 0 50140 1 0 51141 1 0 51142 1 0 52143 1 0 52144 1 0 53145 1 0 53146 1 0 54147 1 0 54148 1 0 55149 1 0 56150 1 0 56151 1 0 56152 1 0 57153 1 0 57154 1 0 57155 1 0 M END