HMDB0009554 RDKit 3D PE(22:2(13Z,16Z)/18:1(9Z)) 139138 0 0 0 0 0 0 0 0999 V2000 -5.8549 2.7665 -1.3245 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2267 2.2470 0.0504 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4537 3.4180 0.9840 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2033 4.2233 1.0571 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9948 3.4638 1.5685 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1867 2.9421 2.9241 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4234 3.3004 3.9243 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2813 4.2507 3.8844 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0598 3.5449 4.2952 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0293 3.4249 3.5082 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1299 3.9286 2.1354 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3717 2.7045 1.2575 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5303 3.0888 -0.1876 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7874 1.8549 -1.0251 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3192 0.8538 -0.9136 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0595 -0.4046 -1.7659 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1856 -1.3629 -1.5688 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1113 -2.6478 -2.2936 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1099 -3.4699 -1.9899 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3143 -3.8005 -0.5656 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7566 -4.5461 0.1372 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2914 -4.7455 1.5580 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8799 -4.4002 1.8480 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0614 -5.2711 2.5376 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8103 -5.5172 3.8675 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4648 -4.3297 4.7278 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6166 -3.3089 4.7064 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7341 -2.9118 3.3961 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9246 -1.7856 3.0900 P 0 0 0 0 0 5 0 0 0 0 0 0 -3.6318 -1.2752 4.2984 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2528 -0.4384 2.2771 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9997 -2.5023 1.9684 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8587 -1.5179 1.5372 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8695 -2.0236 0.5320 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2452 -2.5643 -0.6599 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7207 -3.7521 4.2712 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8782 -3.6433 4.9722 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9634 -4.0694 6.1310 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0750 -2.9903 4.3173 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0505 -1.5578 4.6746 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1182 -0.6581 4.2624 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4805 -0.3682 2.8776 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9846 -1.4765 2.0215 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3338 -0.8507 0.6575 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8676 -1.9052 -0.3011 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9176 -2.9564 -0.5842 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4457 -3.2866 -1.7621 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8663 -2.5733 -2.9836 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6114 -1.9593 -3.6343 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9883 -1.2230 -4.8857 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8102 -0.5933 -5.5989 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2534 0.1293 -6.8449 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1010 0.7600 -7.5788 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0660 -0.2390 -8.0311 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0478 0.4777 -8.7701 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2286 2.0467 -2.1007 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7355 2.8339 -1.3980 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3385 3.7394 -1.5221 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2215 1.7595 -0.0736 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4445 1.5550 0.4051 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2263 4.0710 0.5045 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8700 3.1150 1.9501 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9601 4.5731 0.0178 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3764 5.1416 1.6496 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1367 4.1349 1.4682 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7660 2.6057 0.8537 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0156 2.2243 3.0630 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6816 2.8242 4.8991 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1300 4.7659 2.9368 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5081 5.0167 4.7055 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0280 3.1052 5.3088 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8400 2.8739 3.9203 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6461 4.5505 1.7310 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1011 4.5066 2.0611 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5486 2.0666 1.3832 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2369 2.1551 1.6425 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3861 3.5792 -0.5385 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3855 3.7950 -0.2731 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7225 1.3638 -0.6315 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0097 2.1246 -2.0776 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4381 0.5364 0.1514 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2719 1.3333 -1.1942 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1165 -0.0837 -2.7914 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9124 -0.8056 -1.3566 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1120 -0.8339 -1.9450 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3572 -1.4619 -0.4767 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0656 -2.4188 -3.3949 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0221 -3.2284 -2.0926 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9899 -2.8904 -2.3361 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0102 -4.4213 -2.5618 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5104 -2.8681 0.0062 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2642 -4.4061 -0.4933 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6641 -3.8968 0.1566 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9786 -5.5137 -0.3483 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0954 -6.2014 3.9206 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6566 -6.0711 4.3321 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3961 -4.7198 5.7775 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5428 -3.7914 5.0832 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3894 -2.4640 5.3819 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7543 0.3784 2.4853 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4328 -1.1471 2.4098 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3121 -0.6645 1.0756 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4804 -1.1523 0.2145 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5648 -2.7578 0.9836 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3710 -2.0512 -0.9082 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9445 -3.5408 -0.4183 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9393 -3.2229 3.2536 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9803 -3.4643 4.7370 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0388 -1.5372 5.8241 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0132 -1.1010 4.4687 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0854 -0.9908 4.7976 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9339 0.3277 4.8422 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7091 0.2586 2.3347 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3554 0.3759 2.9269 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3555 -2.3420 1.8770 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9926 -1.7781 2.4405 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5049 -0.3049 0.2161 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1628 -0.1439 0.8493 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2932 -1.3668 -1.1393 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7454 -2.4081 0.2307 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5318 -3.5646 0.2600 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7056 -4.1275 -1.8588 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6084 -1.7927 -2.8499 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2303 -3.3044 -3.7553 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8942 -2.7667 -3.8568 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1254 -1.2476 -2.9357 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3991 -1.9774 -5.6122 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7807 -0.4825 -4.7292 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3028 0.1484 -4.9473 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0554 -1.3584 -5.8851 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7326 -0.5823 -7.5768 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0022 0.9170 -6.6319 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5907 1.5053 -6.9073 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4389 1.3570 -8.4528 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5253 -0.9535 -8.7382 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6048 -0.7549 -7.1541 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3100 0.7495 -9.7949 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3483 1.4184 -8.2821 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8998 -0.2186 -8.9124 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 1 0 13 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 1 0 20 21 1 0 21 22 1 0 22 23 2 0 22 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 2 0 29 31 1 0 29 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 26 36 1 0 36 37 1 0 37 38 2 0 37 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 2 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 1 56 1 0 1 57 1 0 1 58 1 0 2 59 1 0 2 60 1 0 3 61 1 0 3 62 1 0 4 63 1 0 4 64 1 0 5 65 1 0 5 66 1 0 6 67 1 0 7 68 1 0 8 69 1 0 8 70 1 0 9 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 17 85 1 0 17 86 1 0 18 87 1 0 18 88 1 0 19 89 1 0 19 90 1 0 20 91 1 0 20 92 1 0 21 93 1 0 21 94 1 0 25 95 1 0 25 96 1 0 26 97 1 1 27 98 1 0 27 99 1 0 31100 1 0 33101 1 0 33102 1 0 34103 1 0 34104 1 0 35105 1 0 35106 1 0 39107 1 0 39108 1 0 40109 1 0 40110 1 0 41111 1 0 41112 1 0 42113 1 0 42114 1 0 43115 1 0 43116 1 0 44117 1 0 44118 1 0 45119 1 0 45120 1 0 46121 1 0 47122 1 0 48123 1 0 48124 1 0 49125 1 0 49126 1 0 50127 1 0 50128 1 0 51129 1 0 51130 1 0 52131 1 0 52132 1 0 53133 1 0 53134 1 0 54135 1 0 54136 1 0 55137 1 0 55138 1 0 55139 1 0 M END