HMDB0045749 RDKit 3D TG(20:0/18:1(9Z)/18:3(6Z,9Z,12Z)) 171170 0 0 0 0 0 0 0 0999 V2000 0.9825 -5.7641 -2.3756 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1194 -6.6858 -2.6463 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1860 -6.8079 -1.6301 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0361 -5.6433 -1.3207 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3228 -4.4425 -0.7999 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2815 -3.3525 -0.4508 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2942 -2.1636 -0.9804 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3716 -1.7171 -1.9937 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8315 -1.3294 -3.3210 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0172 -1.3216 -3.8663 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2305 -1.7359 -3.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3126 -0.7802 -2.9762 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4080 0.4816 -3.2165 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4272 1.3666 -3.8002 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1290 2.5894 -2.9190 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6146 2.2413 -1.5560 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3749 3.5667 -0.8614 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8818 3.5492 0.4802 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4891 4.6877 0.9574 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7524 2.4957 1.3724 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2124 2.7556 2.6835 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1620 1.4928 3.5319 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3124 0.4504 2.9261 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0710 -0.6901 3.7291 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3134 -1.7569 3.1964 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9347 -1.5867 2.0192 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9860 -2.9789 3.9483 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1883 -3.9196 3.0711 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1262 -3.3458 2.6075 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8197 -4.2920 1.6795 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1466 -3.7450 1.1418 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9631 -2.4759 0.4315 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0281 -1.7944 -0.3148 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3156 -1.4294 0.3129 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2001 -2.5655 0.6295 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5143 -2.1314 1.2701 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2726 -1.1744 0.4359 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6229 -1.6623 -0.9336 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4088 -0.6025 -1.6850 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7584 -1.0115 -3.0775 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5191 -1.2812 -3.9212 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9920 -1.6513 -5.3102 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8068 -1.9340 -6.2210 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3276 -2.2791 -7.5907 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1419 -1.1428 -8.1763 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5806 1.9103 4.7752 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3217 2.0071 5.9241 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5490 1.7200 5.8638 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7758 2.4279 7.2222 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2790 2.2358 7.3555 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9100 0.7747 7.1975 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4571 0.4944 7.3306 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3427 1.2266 6.2957 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8276 0.9099 6.4456 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5426 1.6991 5.3391 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2675 3.1156 5.5660 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6529 3.8922 4.6991 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1503 3.4617 3.3810 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8667 4.2987 2.3203 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3878 3.9227 0.9327 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1427 4.7894 -0.0488 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7601 4.5308 -1.4791 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2856 4.8076 -1.6696 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1063 4.5484 -3.1228 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1996 3.0930 -3.4243 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0088 -4.8475 -2.9896 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8281 -5.5519 -1.2961 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0164 -6.3102 -2.6948 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6100 -6.4166 -3.6359 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7105 -7.7269 -2.8499 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6423 -7.0992 -0.6543 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8447 -7.7136 -1.8643 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5708 -5.3692 -2.2793 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8354 -5.9961 -0.5992 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5859 -4.1200 -1.5237 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7957 -4.7455 0.1243 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0276 -3.6111 0.3227 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0727 -1.4523 -0.5840 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4184 -2.3166 -2.0429 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9316 -0.7208 -1.5625 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0212 -0.9701 -4.0125 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0936 -1.0080 -4.9694 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7274 -2.4564 -4.0233 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1305 -2.4419 -2.3526 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2452 -1.2427 -2.4950 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3844 0.9865 -2.9437 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8917 1.7723 -4.7601 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4716 0.9376 -4.1102 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4494 3.2387 -3.4909 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1067 3.1289 -2.8493 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3608 1.6483 -1.0271 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6516 1.7172 -1.6523 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3797 4.0881 -0.8878 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7586 4.1710 -1.5750 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2572 3.2783 2.6090 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9474 3.4596 3.1546 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2114 1.2359 3.7270 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3339 0.9410 2.6498 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7657 0.1802 1.9326 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8872 -3.4457 4.3489 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3236 -2.7022 4.8200 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7480 -4.2730 2.1964 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0235 -4.8413 3.7055 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1223 -2.3064 2.3220 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7703 -3.3620 3.5567 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1849 -4.5472 0.8292 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0852 -5.2305 2.2061 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8137 -3.6296 2.0571 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5893 -4.5111 0.5143 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0026 -2.5406 -0.2081 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6162 -1.7062 1.2032 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5601 -0.7798 -0.6306 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2063 -2.2897 -1.3345 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8420 -0.6015 -0.2368 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0448 -0.9412 1.3127 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7577 -3.2622 1.3315 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4230 -3.1725 -0.2942 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1184 -3.0678 1.3762 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3117 -1.7837 2.2807 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7690 -0.1911 0.3138 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2289 -0.9332 0.9874 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6951 -1.9226 -1.4523 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2280 -2.5943 -0.8292 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8775 0.3620 -1.6275 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3823 -0.4496 -1.1469 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3807 -0.2883 -3.5996 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3383 -1.9766 -3.0101 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9116 -0.3541 -3.9210 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8711 -2.0715 -3.4936 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6290 -2.5400 -5.2470 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5936 -0.7868 -5.6726 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3014 -2.8308 -5.8088 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1464 -1.0634 -6.3026 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4415 -2.4130 -8.2622 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9082 -3.1974 -7.6098 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1611 -1.2287 -7.7689 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6266 -0.1945 -7.8865 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0852 -1.2155 -9.2788 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9512 3.5151 7.3757 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3076 1.9187 8.0590 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7700 2.8808 6.6411 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0180 2.5292 8.3894 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2783 0.4829 6.1874 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4861 0.1573 7.9155 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3185 -0.6005 7.1233 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1220 0.7399 8.3599 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0436 0.8831 5.2980 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2287 2.3125 6.3473 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1415 1.2560 7.4342 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9792 -0.1623 6.3254 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2501 1.2701 4.3926 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6368 1.5445 5.5054 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5992 3.5510 6.5259 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5259 4.9412 5.0247 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3222 2.4130 3.1578 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0445 3.6259 3.3027 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6258 5.3532 2.5565 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9500 4.1603 2.4531 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4722 2.8562 0.7293 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3236 4.2344 0.8704 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2418 4.6211 0.0376 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9463 5.8546 0.1951 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9899 3.4571 -1.6844 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3328 5.1945 -2.1250 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3544 4.1586 -1.0343 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1187 5.8816 -1.4734 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4757 5.1630 -3.8108 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2073 4.7283 -3.1791 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2067 2.9432 -3.8416 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5857 2.6571 -4.0918 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1375 2.5013 -2.4712 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 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 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 61 62 1 0 62 63 1 0 63 64 1 0 64 65 1 0 1 66 1 0 1 67 1 0 1 68 1 0 2 69 1 0 2 70 1 0 3 71 1 0 3 72 1 0 4 73 1 0 4 74 1 0 5 75 1 0 5 76 1 0 6 77 1 0 7 78 1 0 8 79 1 0 8 80 1 0 9 81 1 0 10 82 1 0 11 83 1 0 11 84 1 0 12 85 1 0 13 86 1 0 14 87 1 0 14 88 1 0 15 89 1 0 15 90 1 0 16 91 1 0 16 92 1 0 17 93 1 0 17 94 1 0 21 95 1 0 21 96 1 0 22 97 1 1 23 98 1 0 23 99 1 0 27100 1 0 27101 1 0 28102 1 0 28103 1 0 29104 1 0 29105 1 0 30106 1 0 30107 1 0 31108 1 0 31109 1 0 32110 1 0 32111 1 0 33112 1 0 33113 1 0 34114 1 0 34115 1 0 35116 1 0 35117 1 0 36118 1 0 36119 1 0 37120 1 0 37121 1 0 38122 1 0 38123 1 0 39124 1 0 39125 1 0 40126 1 0 40127 1 0 41128 1 0 41129 1 0 42130 1 0 42131 1 0 43132 1 0 43133 1 0 44134 1 0 44135 1 0 45136 1 0 45137 1 0 45138 1 0 49139 1 0 49140 1 0 50141 1 0 50142 1 0 51143 1 0 51144 1 0 52145 1 0 52146 1 0 53147 1 0 53148 1 0 54149 1 0 54150 1 0 55151 1 0 55152 1 0 56153 1 0 57154 1 0 58155 1 0 58156 1 0 59157 1 0 59158 1 0 60159 1 0 60160 1 0 61161 1 0 61162 1 0 62163 1 0 62164 1 0 63165 1 0 63166 1 0 64167 1 0 64168 1 0 65169 1 0 65170 1 0 65171 1 0 M END