HMDB0113549 RDKit 3D PE-NMe(22:1(13Z)/20:2(11Z,14Z)) 148147 0 0 0 0 0 0 0 0999 V2000 1.1050 6.7603 0.1418 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2571 7.0519 -0.4475 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4229 6.2037 -1.7058 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6827 6.6156 -2.6563 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5444 5.7645 -3.9165 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6720 4.3402 -3.6319 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1993 3.3934 -3.8358 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5143 3.7181 -4.4290 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6052 2.9270 -5.6881 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5302 2.0315 -5.9507 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6013 1.6907 -5.0258 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6547 0.2481 -4.6779 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4520 -0.3627 -4.0163 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1486 0.2646 -2.6997 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1140 -0.2684 -1.8319 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2995 -0.4067 -2.1165 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6856 -1.3224 -3.2173 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2331 -1.4009 -3.3171 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5529 -2.3504 -4.4454 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0391 -3.7054 -4.1998 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9342 -4.5300 -5.1721 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6428 -4.1998 -2.9717 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1531 -5.5056 -2.7966 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2964 -5.4385 -2.3198 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3416 -4.7142 -1.0832 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5307 -4.4632 -0.4171 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5766 -4.9135 -0.9606 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6008 -3.7138 0.8526 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2149 -3.5256 1.4906 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3753 -2.7329 2.7409 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9731 -2.5511 3.4222 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8163 -1.7201 4.6640 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1110 -1.5466 5.3783 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9368 -0.6734 6.6216 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4465 0.7153 6.1999 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4417 1.4049 5.3506 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0675 2.7383 4.8031 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8705 2.6500 3.8731 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5218 3.9394 3.3086 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6294 4.5366 3.4223 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7620 3.9995 4.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9617 3.7598 3.1380 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0387 3.2395 4.0037 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3379 2.7972 3.4883 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1844 3.6918 2.7109 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7800 4.0835 1.3608 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7734 2.9930 0.3331 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9062 1.8184 0.5073 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0155 -6.3359 -1.8983 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1463 -5.8126 -0.6129 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1563 -6.8361 0.2918 P 0 0 0 0 0 5 0 0 0 0 0 0 3.7105 -6.1477 1.5153 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2490 -8.1654 0.8064 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4765 -7.3310 -0.6615 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3284 -6.2304 -0.7836 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5162 -6.5883 -1.6434 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3901 -5.4307 -1.7575 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5334 -5.7415 -2.5918 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8516 7.5514 -0.0905 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0363 6.6961 1.2500 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4680 5.7648 -0.2380 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2403 8.1189 -0.7716 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0659 6.8705 0.2880 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1908 5.1478 -1.4138 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4168 6.3159 -2.1468 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6469 6.4284 -2.1488 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6477 7.6936 -2.9067 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2732 6.1206 -4.5103 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4782 6.0380 -4.5127 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6323 4.0095 -3.1835 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0083 2.3776 -3.5877 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3414 3.5822 -3.7327 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6047 4.7871 -4.7715 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8505 3.0793 -6.4832 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5202 1.4917 -6.9160 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7316 2.3411 -4.1455 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5705 1.8854 -5.6183 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8754 -0.4014 -5.5741 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5397 0.0566 -3.9973 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5534 -0.1927 -4.6664 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5551 -1.4518 -3.8926 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1366 0.1762 -2.1006 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 1.3892 -2.8553 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1880 0.3620 -0.8536 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5228 -1.2916 -1.4489 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8268 0.5725 -2.3329 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8317 -0.7289 -1.1415 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3176 -2.3276 -2.9967 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3531 -0.9230 -4.1871 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6223 -1.8499 -2.3793 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6525 -0.3963 -3.5033 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0660 -1.9322 -5.3573 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6528 -2.3598 -4.6614 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1395 -6.0189 -3.7845 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6352 -6.4706 -2.2164 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8438 -4.8294 -3.0632 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0503 -2.7178 0.6787 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1994 -4.3200 1.5637 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3696 -2.9638 0.7311 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2658 -4.5083 1.6191 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0186 -3.2826 3.4678 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8685 -1.7891 2.5117 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3577 -3.5715 3.6466 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6973 -2.1000 2.7095 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0666 -2.2472 5.3017 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3262 -0.7645 4.3720 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3957 -2.5634 5.7771 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9404 -1.2228 4.7571 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2631 -1.1713 7.3139 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9406 -0.5306 7.0537 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3640 1.2764 7.1781 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4377 0.6127 5.8332 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4004 1.5580 5.9301 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7718 0.7579 4.4904 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9146 3.0968 4.1818 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9273 3.4983 5.6050 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0333 2.1208 4.3035 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2461 1.9858 3.0209 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3095 4.4855 2.7165 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7648 5.5241 2.9403 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6340 3.0243 4.6115 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1728 4.7545 4.8516 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5159 3.0396 2.4384 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1592 4.7625 2.6887 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6470 2.3508 4.6351 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1652 4.0116 4.8437 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9160 2.4622 4.4577 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2462 1.7685 3.0042 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4582 4.5920 3.3549 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2187 3.1778 2.6552 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5424 4.8730 1.0128 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8219 4.6256 1.2477 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5641 3.4452 -0.6880 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8376 2.5974 0.1999 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4568 0.9032 0.8784 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5350 1.4877 -0.5404 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0047 2.0477 1.0849 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0230 -6.3646 -2.3558 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6672 -7.3918 -1.8682 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5719 -7.8196 1.4438 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8420 -5.3326 -1.1942 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7513 -5.9886 0.2386 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0851 -7.4461 -1.2746 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1037 -6.8283 -2.6527 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7416 -5.1424 -0.8209 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3409 -5.0215 -2.3993 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2883 -5.6355 -3.6872 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8723 -6.7761 -2.4430 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 2 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 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 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 23 49 1 0 49 50 1 0 50 51 1 0 51 52 2 0 51 53 1 0 51 54 1 0 54 55 1 0 55 56 1 0 56 57 1 0 57 58 1 0 1 59 1 0 1 60 1 0 1 61 1 0 2 62 1 0 2 63 1 0 3 64 1 0 3 65 1 0 4 66 1 0 4 67 1 0 5 68 1 0 5 69 1 0 6 70 1 0 7 71 1 0 8 72 1 0 8 73 1 0 9 74 1 0 10 75 1 0 11 76 1 0 11 77 1 0 12 78 1 0 12 79 1 0 13 80 1 0 13 81 1 0 14 82 1 0 14 83 1 0 15 84 1 0 15 85 1 0 16 86 1 0 16 87 1 0 17 88 1 0 17 89 1 0 18 90 1 0 18 91 1 0 19 92 1 0 19 93 1 0 23 94 1 0 24 95 1 0 24 96 1 0 28 97 1 0 28 98 1 0 29 99 1 0 29100 1 0 30101 1 0 30102 1 0 31103 1 0 31104 1 0 32105 1 0 32106 1 0 33107 1 0 33108 1 0 34109 1 0 34110 1 0 35111 1 0 35112 1 0 36113 1 0 36114 1 0 37115 1 0 37116 1 0 38117 1 0 38118 1 0 39119 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 48137 1 0 49138 1 0 49139 1 0 53140 1 0 55141 1 0 55142 1 0 56143 1 0 56144 1 0 57145 1 0 58146 1 0 58147 1 0 58148 1 0 M END