HMDB0096832 RDKit 3D TG(a-13:0/i-12:0/a-17:0)[rac] 137136 0 0 0 0 0 0 0 0999 V2000 0.8579 -5.3399 -7.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0114 -5.8226 -5.8726 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2989 -5.0829 -5.8421 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0581 -5.3168 -7.1254 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1254 -5.4380 -4.6300 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4338 -4.7035 -4.6025 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2745 -3.2122 -4.5633 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6389 -2.5147 -4.5596 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2833 -0.9941 -4.5107 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5245 -0.1888 -4.5463 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4849 1.2649 -4.5839 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9717 2.1461 -3.5555 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5500 1.9796 -3.1868 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1037 3.0531 -2.1891 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8438 3.1132 -0.9347 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8822 1.9716 -0.0156 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5825 1.5124 0.5100 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4716 1.8716 0.1151 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6320 0.5976 1.5439 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5570 0.0156 2.2106 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2083 -0.8550 3.3376 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9921 0.1307 4.1717 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1935 1.1912 4.5493 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1024 1.2532 5.3478 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6925 0.2227 5.8988 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4246 2.5812 5.5286 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3129 2.8851 4.2259 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0284 4.2072 4.3287 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7379 4.5600 3.0494 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7602 3.5440 2.6618 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4116 3.9934 1.3379 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4396 3.0228 0.8966 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0056 1.6382 0.6476 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0944 1.2919 -0.4402 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8214 -0.2183 -0.3718 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8894 2.0999 -0.7190 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0901 1.4582 -1.8918 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2196 -1.4916 4.1077 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1639 -2.8647 4.1292 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0533 -3.4407 3.3864 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2926 -3.7793 4.8365 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5755 -3.2494 5.9167 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5969 -2.2894 5.4307 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5456 -2.9656 4.4182 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5866 -1.8804 4.1092 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5882 -2.3555 3.1136 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6649 -1.3149 2.8623 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4656 -1.0594 4.1196 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5413 -0.0322 3.9688 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2435 0.0371 5.3356 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9727 1.3618 3.7663 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4733 -4.3914 -7.4445 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9402 -6.0707 -7.8564 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8979 -5.1212 -6.6868 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1072 -6.9256 -6.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5795 -5.6319 -4.9268 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0449 -4.0064 -5.8075 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3802 -5.5641 -7.9816 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8422 -6.1115 -6.9906 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6041 -4.3905 -7.4643 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5095 -5.2547 -3.7303 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3572 -6.5347 -4.6832 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9772 -5.0179 -3.6657 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0030 -4.9604 -5.5178 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7094 -2.9187 -5.4971 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6549 -2.8489 -3.7209 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1290 -2.7159 -3.5964 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2130 -2.7545 -5.4489 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7105 -0.9656 -3.5467 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6710 -0.8212 -5.3991 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0601 -0.5162 -5.5071 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2544 -0.5923 -3.7683 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5735 1.6306 -4.7923 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0068 1.5877 -5.5784 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0695 3.2243 -3.9437 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6442 2.2054 -2.6436 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9168 2.1209 -4.0836 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2781 0.9904 -2.7638 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0117 2.9332 -2.1097 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2518 4.0167 -2.7317 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9081 3.3920 -1.1612 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4689 4.0016 -0.3591 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4861 2.2891 0.8866 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4348 1.0791 -0.4027 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8141 0.6890 2.6292 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0695 -0.7263 1.5412 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8770 -1.5796 2.8451 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8713 0.5266 3.5762 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4753 -0.3901 5.0452 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3298 2.5619 6.3308 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1801 3.3501 5.6694 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9954 2.0576 3.9571 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4091 2.9629 3.3867 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7886 4.1204 5.1339 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3380 5.0318 4.5876 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9589 4.6387 2.2422 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1625 5.5817 3.1288 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5356 3.4474 3.4464 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3022 2.5571 2.4976 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8770 5.0036 1.5615 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6129 4.1316 0.6383 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0134 3.4524 0.0098 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2485 3.0082 1.6927 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9335 0.9604 0.5484 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5499 1.2137 1.6151 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7595 1.3426 -1.4118 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7433 -0.6756 -1.3637 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5567 -0.7445 0.2529 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8443 -0.3309 0.1537 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2238 2.2645 0.1267 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2162 3.0734 -1.2209 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8973 0.3991 -1.5944 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1799 2.0255 -2.0607 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7086 1.4418 -2.7942 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3535 -4.3781 4.1147 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9368 -4.5814 5.3215 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0274 -2.7819 6.7447 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1464 -4.0925 6.4160 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1610 -1.7769 6.2115 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0437 -1.4856 4.8581 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0528 -3.7680 4.9542 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0222 -3.2449 3.5061 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9878 -1.5899 5.0960 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0546 -0.9819 3.7097 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0077 -3.3473 3.3406 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0409 -2.4605 2.1384 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3047 -1.7177 2.0532 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1626 -0.4243 2.4852 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8443 -0.8551 5.0048 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9834 -2.0307 4.3485 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2853 -0.2146 3.2072 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6028 -0.9870 5.5755 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0187 0.8057 5.3644 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3944 0.2200 6.0528 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0457 1.3492 3.1856 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7392 2.0722 3.4186 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6711 1.7219 4.7888 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 3 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 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 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 32 33 1 0 33 34 1 0 34 35 1 0 34 36 1 0 36 37 1 0 21 38 1 0 38 39 1 0 39 40 2 0 39 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 49 51 1 0 1 52 1 0 1 53 1 0 1 54 1 0 2 55 1 0 2 56 1 0 3 57 1 0 4 58 1 0 4 59 1 0 4 60 1 0 5 61 1 0 5 62 1 0 6 63 1 0 6 64 1 0 7 65 1 0 7 66 1 0 8 67 1 0 8 68 1 0 9 69 1 0 9 70 1 0 10 71 1 0 10 72 1 0 11 73 1 0 11 74 1 0 12 75 1 0 12 76 1 0 13 77 1 0 13 78 1 0 14 79 1 0 14 80 1 0 15 81 1 0 15 82 1 0 16 83 1 0 16 84 1 0 20 85 1 0 20 86 1 0 21 87 1 6 22 88 1 0 22 89 1 0 26 90 1 0 26 91 1 0 27 92 1 0 27 93 1 0 28 94 1 0 28 95 1 0 29 96 1 0 29 97 1 0 30 98 1 0 30 99 1 0 31100 1 0 31101 1 0 32102 1 0 32103 1 0 33104 1 0 33105 1 0 34106 1 0 35107 1 0 35108 1 0 35109 1 0 36110 1 0 36111 1 0 37112 1 0 37113 1 0 37114 1 0 41115 1 0 41116 1 0 42117 1 0 42118 1 0 43119 1 0 43120 1 0 44121 1 0 44122 1 0 45123 1 0 45124 1 0 46125 1 0 46126 1 0 47127 1 0 47128 1 0 48129 1 0 48130 1 0 49131 1 0 50132 1 0 50133 1 0 50134 1 0 51135 1 0 51136 1 0 51137 1 0 M END