HMDB0114362 RDKit 3D PE-NMe2(20:4(8Z,11Z,14Z,17Z)/18:3(9Z,12Z,15Z)) 131130 0 0 0 0 0 0 0 0999 V2000 -14.9332 3.3549 2.5072 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7463 2.4337 2.2164 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5306 3.1920 1.9305 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8499 3.1446 0.8174 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2317 2.2983 -0.3258 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4540 3.1552 -1.5139 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7820 3.1346 -2.6087 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6279 2.2232 -2.8639 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4954 3.0934 -3.2351 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3490 3.2162 -2.6853 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7559 2.5677 -1.5284 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4878 1.6216 -0.7261 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1958 0.3616 -0.5245 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0301 -0.3496 -1.0838 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2492 -0.9663 0.0508 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7882 0.0257 1.0364 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8704 1.0923 0.5611 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5898 0.6260 -0.0403 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7771 -0.1893 0.9464 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4968 -0.6209 0.2681 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5141 0.1319 0.3859 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4370 -1.7804 -0.4393 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3116 -2.2572 -1.1043 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8076 -2.5117 -0.1030 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2528 -3.6779 0.7700 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0643 -4.6519 0.0878 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4567 -5.8561 -0.7530 P 0 0 0 0 0 5 0 0 0 0 0 0 0.0002 -5.8363 -2.2360 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1714 -6.0234 -0.8968 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1027 -7.3932 -0.2121 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4646 -7.2395 0.0603 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0655 -8.5546 0.5419 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4231 -9.0285 1.7504 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7270 -8.1629 2.8498 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0313 -9.3037 1.5512 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9480 -3.0032 -0.7321 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2120 -2.3931 -0.7178 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2977 -1.3266 -0.0931 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2661 -3.0986 -1.4459 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5743 -2.4134 -1.5720 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1958 -2.0994 -0.2596 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5532 -1.4571 -0.3823 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4612 -0.1772 -1.1395 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8323 0.4854 -1.2923 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4402 0.8241 0.0571 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7658 1.4284 -0.0769 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0847 2.6300 0.3182 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0910 3.5641 0.9749 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5391 3.9172 2.3138 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7925 5.0939 2.7693 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6914 6.3648 2.0728 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1920 6.5296 0.7485 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9207 6.9798 -0.2566 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3317 7.3820 -0.2105 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2039 6.5501 -1.1538 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.8620 3.7056 3.5667 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.8747 2.8127 2.4133 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.9380 4.2145 1.8378 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5362 1.9054 3.2203 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.0400 1.6520 1.5560 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1900 3.8616 2.7637 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9347 3.7873 0.7478 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2301 1.8188 -0.0521 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5305 1.5022 -0.5149 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2907 3.8872 -1.4387 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0808 3.8443 -3.4215 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4867 1.5336 -2.0697 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9592 1.6334 -3.7946 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7032 3.7356 -4.1456 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6665 3.9900 -3.2139 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7987 2.0664 -1.9055 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3054 3.3686 -0.8365 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3842 1.9657 -0.1369 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8657 -0.2565 0.1205 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3719 -1.2410 -1.7017 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3308 0.2620 -1.6481 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9143 -1.7046 0.6022 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4271 -1.6228 -0.3371 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3596 -0.4414 1.9634 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7103 0.5491 1.4307 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5789 1.6903 1.4838 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3999 1.7879 -0.1103 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9761 1.5513 -0.2338 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7042 0.1254 -1.0045 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5044 0.4155 1.8151 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3019 -1.0898 1.3104 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0126 -1.4790 -1.8410 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4735 -3.2004 -1.6419 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9633 -1.6153 0.4727 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5956 -3.1570 1.3663 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0708 -3.8377 1.5735 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5644 -6.3789 -0.0819 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0290 -6.9012 -0.8173 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6158 -6.4879 0.8628 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9413 -9.3472 -0.2511 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1457 -8.4560 0.7132 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6093 -7.5011 2.6281 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8597 -7.5161 3.1314 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9955 -8.7728 3.7378 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1480 -9.6015 0.4978 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5472 -8.3826 1.8005 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2970 -10.1186 2.2472 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4539 -4.0737 -0.9122 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9156 -3.3173 -2.4986 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4966 -1.4690 -2.1692 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2676 -3.1285 -2.1009 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5737 -1.3599 0.3255 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2934 -3.0120 0.3952 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2446 -2.1913 -0.8744 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8879 -1.2873 0.6830 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9785 -0.2262 -2.1187 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8468 0.5230 -0.5215 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4735 -0.2490 -1.8195 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7596 1.3688 -1.9539 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7572 1.2892 0.7594 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6157 -0.2187 0.5195 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5760 0.8228 -0.5512 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0824 3.0025 0.1866 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1046 3.0414 1.1093 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8888 4.3404 0.2513 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6870 3.0751 3.0633 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1450 5.1608 3.8763 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6362 6.9893 2.2698 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9556 6.9972 2.7415 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1172 6.3198 0.5604 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3627 7.0476 -1.2187 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3851 8.4218 -0.6313 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7869 7.4554 0.7843 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8835 7.1898 -1.7510 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8388 5.8954 -0.5283 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5779 5.9853 -1.8716 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 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 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 1 0 27 28 2 0 27 29 1 0 27 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 33 35 1 0 24 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 2 0 50 51 1 0 51 52 1 0 52 53 2 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 4 62 1 0 5 63 1 0 5 64 1 0 6 65 1 0 7 66 1 0 8 67 1 0 8 68 1 0 9 69 1 0 10 70 1 0 11 71 1 0 11 72 1 0 12 73 1 0 13 74 1 0 14 75 1 0 14 76 1 0 15 77 1 0 15 78 1 0 16 79 1 0 16 80 1 0 17 81 1 0 17 82 1 0 18 83 1 0 18 84 1 0 19 85 1 0 19 86 1 0 23 87 1 0 23 88 1 0 24 89 1 0 25 90 1 0 25 91 1 0 29 92 1 0 31 93 1 0 31 94 1 0 32 95 1 0 32 96 1 0 34 97 1 0 34 98 1 0 34 99 1 0 35100 1 0 35101 1 0 35102 1 0 39103 1 0 39104 1 0 40105 1 0 40106 1 0 41107 1 0 41108 1 0 42109 1 0 42110 1 0 43111 1 0 43112 1 0 44113 1 0 44114 1 0 45115 1 0 45116 1 0 46117 1 0 47118 1 0 48119 1 0 48120 1 0 49121 1 0 50122 1 0 51123 1 0 51124 1 0 52125 1 0 53126 1 0 54127 1 0 54128 1 0 55129 1 0 55130 1 0 55131 1 0 M END