HMDB0260836 RDKit 3D PE(15:0/18:1(9Z)-O(12,13)) 121121 0 0 0 0 0 0 0 0999 V2000 7.9870 4.0512 0.0177 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8643 2.5933 -0.3893 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8168 1.6831 0.8228 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6276 2.0474 1.6746 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5859 1.1303 2.8823 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4002 1.5002 3.6986 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0641 1.3351 3.0667 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7428 -0.1049 2.7008 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4001 -0.3087 2.1201 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9409 0.3284 0.9021 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5782 0.0437 -0.4100 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9789 0.4135 -0.6146 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6709 0.1263 -1.8807 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2479 0.6661 -3.1705 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9829 0.1636 -3.7150 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3318 -0.7632 -3.2215 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4372 0.7386 -4.8782 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2507 0.3205 -5.4671 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0325 0.5260 -4.6296 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2034 0.0231 -5.3943 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3507 0.6956 -6.5907 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7200 0.1165 -7.4003 P 0 0 0 0 0 5 0 0 0 0 0 0 -3.2290 1.1612 -8.3467 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2637 -1.2536 -8.2635 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9609 -0.2480 -6.3078 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8146 0.8317 -6.2224 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9429 0.5461 -5.2472 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7180 -0.5886 -5.6468 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1288 1.9171 -4.3637 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3259 2.3596 -3.0710 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3721 1.4861 -2.1809 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4745 3.7891 -2.7520 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8721 4.0704 -1.3308 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2214 3.4991 -1.0684 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6888 3.7530 0.3618 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8188 3.1249 1.3946 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7302 1.6358 1.3283 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0579 0.9413 1.4893 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9793 -0.5267 1.4180 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3222 -1.3808 2.3555 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8513 -0.9106 3.6548 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2543 -1.4700 3.8030 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8968 -1.1115 5.0354 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7192 -2.4526 4.7114 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9345 -3.2927 5.6464 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9383 -4.2153 5.0356 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2500 -4.9812 6.1733 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2213 -5.9425 5.6013 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5493 -6.6936 6.7257 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8257 4.1909 0.7107 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1809 4.6338 -0.9042 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0725 4.4337 0.5183 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9498 2.4380 -0.9877 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7804 2.3558 -0.9708 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7433 1.8215 1.4172 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7016 0.6582 0.4719 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6967 1.9491 1.1190 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7044 3.1166 2.0309 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4890 1.3042 3.5045 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5720 0.0796 2.5855 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5118 2.5685 4.0265 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3949 0.8695 4.6310 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9652 1.9825 2.1862 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3041 1.6988 3.8008 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5823 -0.6459 2.2683 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6740 -0.6258 3.7544 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6667 -0.0669 2.9810 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3003 -1.4453 1.9686 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9315 1.4749 1.0125 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8248 0.0864 0.7574 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4228 -1.0541 -0.6208 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9552 0.6535 -1.1557 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6289 0.0377 0.2178 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0480 1.5492 -0.4828 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7608 -1.0219 -1.9517 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7806 0.3909 -1.7517 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0840 0.5061 -3.9416 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2336 1.8060 -3.1278 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0943 0.9552 -6.3931 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3195 -0.7565 -5.8268 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0907 -0.0394 -3.6965 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0810 0.1098 -4.7354 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0039 -1.0573 -5.5538 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7791 -0.9527 -9.0709 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3039 1.0656 -7.1914 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2335 1.7137 -5.8980 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6181 1.4223 -5.1688 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4902 0.3668 -4.2539 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6908 -0.7318 -6.6728 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7063 -0.5294 -5.3169 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1849 4.3040 -3.4539 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5174 4.2628 -3.0054 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0858 3.5708 -0.6904 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8211 5.1706 -1.1918 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9228 4.0153 -1.7897 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2528 2.4494 -1.3396 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7672 3.5672 0.4763 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5730 4.8708 0.4910 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1799 3.4491 2.3907 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7973 3.5402 1.2799 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2814 1.2803 0.3846 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0730 1.2867 2.1480 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5878 1.3388 2.3578 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7519 1.2194 0.6217 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5921 -1.0201 0.4847 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2124 -2.4776 2.1687 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8669 0.1725 3.7958 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2692 -1.4050 4.4996 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9145 -1.1642 2.9580 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7003 -2.9757 4.4146 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6512 -3.9386 6.2347 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4167 -2.6998 6.4398 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4056 -4.9439 4.3261 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1363 -3.7171 4.4813 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9635 -5.5773 6.7562 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6975 -4.2314 6.7699 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7768 -6.6789 4.9523 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4893 -5.4197 4.9637 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6545 -6.1597 7.6803 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4566 -6.8603 6.5085 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9739 -7.7197 6.8270 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 1 0 22 23 2 0 22 24 1 0 22 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 19 29 1 0 29 30 1 0 30 31 2 0 30 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 2 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 44 42 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 14 77 1 0 14 78 1 0 18 79 1 0 18 80 1 0 19 81 1 1 20 82 1 0 20 83 1 0 24 84 1 0 26 85 1 0 26 86 1 0 27 87 1 0 27 88 1 0 28 89 1 0 28 90 1 0 32 91 1 0 32 92 1 0 33 93 1 0 33 94 1 0 34 95 1 0 34 96 1 0 35 97 1 0 35 98 1 0 36 99 1 0 36100 1 0 37101 1 0 37102 1 0 38103 1 0 38104 1 0 39105 1 0 40106 1 0 41107 1 0 41108 1 0 42109 1 0 44110 1 0 45111 1 0 45112 1 0 46113 1 0 46114 1 0 47115 1 0 47116 1 0 48117 1 0 48118 1 0 49119 1 0 49120 1 0 49121 1 0 M END