HMDB0285734 RDKit 3D PC(14:1(9Z)/20:4(6E,8Z,11Z,14Z)+=O(5)) 125124 0 0 0 0 0 0 0 0999 V2000 -4.4745 -6.0889 -1.8259 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0236 -4.7591 -1.3232 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8702 -3.5947 -1.8645 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2375 -2.3527 -1.2367 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9391 -1.1256 -1.6712 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3656 -0.1435 -2.3320 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9729 -0.1520 -2.7132 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0945 0.9362 -2.2014 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9724 1.0940 -0.7375 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -0.0774 0.0117 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2499 -0.7560 -0.2870 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0728 -0.1520 -0.1875 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3426 1.0216 -1.0662 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7947 1.4114 -0.8693 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1638 2.5542 -1.1229 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6414 0.4324 -0.4041 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0081 0.6101 -0.1541 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5515 -0.7091 0.3243 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5756 -1.7677 -0.7325 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3634 -2.1600 -1.2362 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5607 -3.3995 -2.3882 P 0 0 0 0 0 5 0 0 0 0 0 0 4.6859 -4.7301 -1.6434 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9630 -3.1710 -3.3030 O 0 0 0 0 0 1 0 0 0 0 0 0 3.2591 -3.5515 -3.4211 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1048 -3.1520 -2.8052 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8873 -3.2944 -3.6999 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9551 -2.5343 -4.9071 N 0 0 0 0 0 4 0 0 0 0 0 0 1.4863 -3.3354 -6.0204 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4219 -2.2072 -5.3098 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6674 -1.2975 -4.8212 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8121 -1.1003 1.4557 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4350 -1.2554 2.6788 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6518 -1.0777 2.8918 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6011 -1.6774 3.8808 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1431 -1.4125 3.5526 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1876 -1.7821 4.6256 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3862 -1.1372 5.9258 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8795 -1.8473 6.8543 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0717 0.2361 6.2490 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5693 1.0854 5.3648 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2589 2.4560 5.6952 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7784 3.2820 4.8289 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5058 2.9052 3.4345 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3056 3.7312 2.4827 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7498 4.4739 1.5732 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7123 4.6281 1.3249 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0613 6.0635 1.5145 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9070 6.5567 2.3713 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6849 5.7623 3.3209 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1589 5.9512 3.1682 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7454 5.5938 1.8606 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5742 4.1559 1.4947 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1961 3.2101 2.5030 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2904 -6.8417 -1.0076 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5250 -6.0894 -2.1542 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8677 -6.3315 -2.7252 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0780 -4.7492 -0.2142 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9611 -4.6122 -1.5822 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9219 -3.7201 -1.5916 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6731 -3.5629 -2.9541 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1722 -2.4123 -1.4894 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3853 -2.5218 -0.1247 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0265 -1.0230 -1.4235 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9891 0.7118 -2.5977 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4461 -1.1021 -2.6260 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9790 0.0184 -3.8610 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4760 1.9165 -2.6159 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0956 0.8256 -2.6887 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0200 1.3149 -0.3270 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4193 2.0003 -0.4839 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2945 -0.8622 0.1609 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3913 0.3028 1.1044 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2202 -1.6664 0.4362 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3210 -1.3456 -1.2806 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2758 0.1769 0.8886 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9131 -0.8886 -0.3996 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2111 0.7741 -2.1318 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7612 1.9094 -0.8097 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1251 1.3720 0.6382 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5704 0.9745 -1.0508 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6283 -0.5194 0.6548 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1166 -2.6445 -0.2877 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2527 -1.4215 -1.5564 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9180 -3.8139 -1.9310 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1427 -2.1218 -2.4049 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0016 -2.9853 -3.0832 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7028 -4.3578 -3.9601 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3736 -2.6927 -6.9138 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7581 -4.1763 -6.1476 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5088 -3.6749 -5.8326 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4862 -1.2155 -5.7806 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0690 -2.1695 -4.3980 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8456 -2.9714 -5.9807 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5048 -0.8354 -3.8424 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2810 -0.5600 -5.5739 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7578 -1.4061 -5.0629 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7260 -2.7586 4.0033 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9278 -1.0478 4.7072 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9264 -2.1119 2.6843 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0492 -0.4106 3.1271 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1275 -1.6256 4.2528 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2548 -2.8925 4.7635 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2440 0.6016 7.2447 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3990 0.7056 4.3814 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4528 2.7723 6.7414 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5509 4.3176 5.1130 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6844 1.8711 3.1579 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6003 3.1096 3.3041 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3811 3.6917 2.5749 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3815 5.0725 0.8878 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8953 4.4606 0.2021 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3635 4.0058 1.8938 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5316 6.7778 0.8426 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0323 7.6638 2.3650 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4383 6.1655 4.3501 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4086 4.7064 3.3395 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7114 5.3526 3.9497 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3960 7.0414 3.3496 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8346 5.8371 1.8429 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2570 6.1827 1.0297 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5622 3.8723 1.2327 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2078 4.0100 0.5589 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9568 2.1708 2.1407 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2772 3.3412 2.5405 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6734 3.3769 3.4660 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 2 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 2 0 14 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 2 0 21 23 1 0 21 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 27 29 1 0 27 30 1 0 18 31 1 0 31 32 1 0 32 33 2 0 32 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 2 0 37 39 1 0 39 40 2 0 40 41 1 0 41 42 2 0 42 43 1 0 43 44 1 0 44 45 2 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 1 54 1 0 1 55 1 0 1 56 1 0 2 57 1 0 2 58 1 0 3 59 1 0 3 60 1 0 4 61 1 0 4 62 1 0 5 63 1 0 6 64 1 0 7 65 1 0 7 66 1 0 8 67 1 0 8 68 1 0 9 69 1 0 9 70 1 0 10 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 17 79 1 0 17 80 1 0 18 81 1 1 19 82 1 0 19 83 1 0 25 84 1 0 25 85 1 0 26 86 1 0 26 87 1 0 28 88 1 0 28 89 1 0 28 90 1 0 29 91 1 0 29 92 1 0 29 93 1 0 30 94 1 0 30 95 1 0 30 96 1 0 34 97 1 0 34 98 1 0 35 99 1 0 35100 1 0 36101 1 0 36102 1 0 39103 1 0 40104 1 0 41105 1 0 42106 1 0 43107 1 0 43108 1 0 44109 1 0 45110 1 0 46111 1 0 46112 1 0 47113 1 0 48114 1 0 49115 1 0 49116 1 0 50117 1 0 50118 1 0 51119 1 0 51120 1 0 52121 1 0 52122 1 0 53123 1 0 53124 1 0 53125 1 0 M CHG 2 23 -1 27 1 M END