HMDB0113623 RDKit 3D PE-NMe(22:5(4Z,7Z,10Z,13Z,16Z)/16:1(9Z)) 130129 0 0 0 0 0 0 0 0999 V2000 12.9053 5.5367 -1.7997 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2331 4.4951 -0.9116 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2515 3.6796 -0.1702 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5875 2.6666 0.7005 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7367 1.6650 -0.0236 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4859 0.8638 -0.9951 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6193 -0.4478 -0.9520 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0097 -1.2887 0.1179 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0741 -2.2574 -0.4517 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8076 -2.2599 -0.1404 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0980 -1.3687 0.7750 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3784 -2.0211 1.8884 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0711 -1.8840 2.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2583 -1.0982 1.0504 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1643 -1.9040 0.4478 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9185 -1.4893 0.5717 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4351 -0.3222 1.2305 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7494 0.7437 0.5301 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4578 0.8590 -0.7120 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7808 -0.1288 -1.7295 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5203 -0.6913 -2.3943 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6323 -1.2603 -1.2993 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6152 -2.4773 -1.1264 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0914 -0.4037 -0.5686 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9588 -0.5976 0.4444 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2538 -1.3415 0.1881 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1542 -2.8051 0.3043 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4186 -3.4186 0.5490 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1539 -5.0927 0.6875 P 0 0 0 0 0 5 0 0 0 0 0 0 -2.7165 -5.4340 2.0920 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5716 -5.9055 0.2671 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9436 -5.5566 -0.3964 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9255 -6.9454 -0.4618 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8424 -7.4192 -1.4278 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9161 -8.8702 -1.4198 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0660 -9.4573 -2.3148 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9985 -0.8006 -0.8356 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1171 0.0524 -0.6373 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3607 0.2759 0.5534 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8349 0.5643 -1.7802 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9050 1.5399 -1.6048 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1500 1.2939 -0.8923 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2269 1.0312 0.5505 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6920 2.1879 1.3943 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7905 1.9029 2.8452 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2069 1.7719 3.3850 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9536 3.0248 3.2372 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0871 3.2352 2.6029 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7856 2.1497 1.9199 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9732 2.3587 0.4697 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8894 3.4155 -0.0056 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6243 4.8264 0.3667 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6865 5.6937 -0.3812 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5579 5.4983 -1.8646 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3377 5.0143 -2.6565 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6977 6.0077 -1.1597 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1585 6.3064 -2.0289 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5800 5.0652 -0.1996 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5883 3.9033 -1.5595 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8346 4.3514 0.5253 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0137 3.2423 -0.8459 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3113 2.1766 1.3997 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9059 3.2394 1.3996 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9642 2.2370 -0.6283 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1421 1.1089 0.7085 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9997 1.3409 -1.8546 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1846 -0.9895 -1.7083 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9105 -1.9356 0.4704 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7009 -0.7463 0.9762 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4176 -3.0208 -1.1653 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1772 -3.0372 -0.6275 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9401 -0.8060 1.3422 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5833 -0.5334 0.2913 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9538 -2.6231 2.6200 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6151 -2.3946 2.8596 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9351 -0.2002 1.5525 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8409 -0.7332 0.1525 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4234 -2.8163 -0.0807 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1735 -2.1787 0.1094 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2115 0.1516 1.8555 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7223 -0.6881 2.0980 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4326 1.5932 1.2167 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9183 1.8086 -0.9869 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1586 0.5581 -2.6073 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6077 -0.7894 -1.6481 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7428 -1.4608 -3.1482 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9113 0.0818 -2.8804 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1814 0.4176 0.9046 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4604 -1.1667 1.3077 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8491 -1.0313 1.1600 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8588 -3.2318 -0.6904 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5039 -3.1020 1.1268 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3798 -5.3817 0.5106 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9252 -7.2729 -0.8482 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7537 -7.4335 0.5129 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9639 -7.0235 -2.4427 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1543 -7.1338 -1.0058 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8416 -9.2306 -1.6876 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0499 -8.9552 -2.2776 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1973 -10.5373 -2.0439 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3854 -9.4079 -3.3474 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1817 -0.3079 -2.4602 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0182 1.0062 -2.4688 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2027 1.9106 -2.6661 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4833 2.5406 -1.1982 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8459 2.2003 -1.0774 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7861 0.4775 -1.4122 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8676 0.0812 0.9377 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3508 1.0086 0.8059 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3747 3.0888 1.2061 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6958 2.5243 1.0712 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2528 2.6592 3.4547 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2763 0.9271 3.0823 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0586 1.6163 4.4983 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6696 0.8648 3.0065 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4878 3.8988 3.7318 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4470 4.2736 2.6527 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3249 1.1438 2.0591 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8247 1.9959 2.4261 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2360 1.3551 -0.0231 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9150 2.5571 0.0519 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9587 3.1339 0.2919 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9503 3.3367 -1.1486 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6197 5.1741 0.1694 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9779 4.9820 1.4342 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4302 6.7471 -0.0808 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.6574 5.3699 0.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7336 6.4618 -2.4313 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5598 5.1199 -2.1388 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2756 4.7248 -2.2272 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 2 0 16 17 1 0 17 18 1 0 18 19 2 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 35 36 1 0 26 37 1 0 37 38 1 0 38 39 2 0 38 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 1 0 47 48 2 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 1 55 1 0 1 56 1 0 1 57 1 0 2 58 1 0 2 59 1 0 3 60 1 0 3 61 1 0 4 62 1 0 4 63 1 0 5 64 1 0 5 65 1 0 6 66 1 0 7 67 1 0 8 68 1 0 8 69 1 0 9 70 1 0 10 71 1 0 11 72 1 0 11 73 1 0 12 74 1 0 13 75 1 0 14 76 1 0 14 77 1 0 15 78 1 0 16 79 1 0 17 80 1 0 17 81 1 0 18 82 1 0 19 83 1 0 20 84 1 0 20 85 1 0 21 86 1 0 21 87 1 0 25 88 1 0 25 89 1 0 26 90 1 0 27 91 1 0 27 92 1 0 31 93 1 0 33 94 1 0 33 95 1 0 34 96 1 0 34 97 1 0 35 98 1 0 36 99 1 0 36100 1 0 36101 1 0 40102 1 0 40103 1 0 41104 1 0 41105 1 0 42106 1 0 42107 1 0 43108 1 0 43109 1 0 44110 1 0 44111 1 0 45112 1 0 45113 1 0 46114 1 0 46115 1 0 47116 1 0 48117 1 0 49118 1 0 49119 1 0 50120 1 0 50121 1 0 51122 1 0 51123 1 0 52124 1 0 52125 1 0 53126 1 0 53127 1 0 54128 1 0 54129 1 0 54130 1 0 M END