HMDB0113182 RDKit 3D PE-NMe(18:2(9Z,12Z)/20:4(8Z,11Z,14Z,17Z)) 130129 0 0 0 0 0 0 0 0999 V2000 15.7266 0.4458 4.0897 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2074 0.7224 2.6728 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0265 2.1440 2.3069 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2509 2.5041 1.2985 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4786 1.5832 0.4255 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0334 1.9562 0.5245 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3925 2.3492 -0.5501 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9204 2.4800 -1.8837 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4460 1.6835 -2.9823 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5745 0.7456 -3.0242 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7324 0.1329 -1.9701 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3021 0.2452 -2.3525 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3894 0.7769 -1.5826 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5007 1.3424 -0.2614 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7886 0.7843 0.9018 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3227 0.6516 0.7878 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9100 -0.4283 -0.1380 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4040 -0.5494 -0.3382 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7741 0.6918 -0.8906 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3313 0.3930 -1.0808 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9468 -0.1414 -2.1827 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3183 0.6326 -0.1725 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0252 0.2735 -0.5260 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0177 1.3508 -0.3525 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2838 0.8949 -0.8814 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3863 1.7148 -0.8590 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2125 2.8684 -0.3218 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6873 1.3354 -1.4096 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6736 -0.0564 -1.9648 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4576 -1.1482 -1.0067 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4476 -1.4543 0.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7649 -1.9863 -0.3203 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7448 -1.2609 -1.1169 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3135 0.0190 -0.5224 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2353 0.5490 -1.5625 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4999 0.7135 -1.3915 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2279 0.4089 -0.1606 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8942 1.6546 0.3313 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2032 1.7898 0.4647 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.1615 0.7385 0.1457 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.9902 0.3270 1.3398 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.7969 1.4125 1.9576 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.7730 1.9938 0.9836 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.6023 3.0909 1.6720 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3455 -0.8405 0.4959 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5529 -1.8819 0.3345 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3018 -3.1556 1.3762 P 0 0 0 0 0 5 0 0 0 0 0 0 -0.0182 -2.6696 2.7622 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7648 -4.0367 1.4798 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8743 -4.2311 0.8054 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4594 -4.8923 -0.3344 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5691 -5.8190 -0.7794 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7857 -5.0854 -1.0756 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3171 -4.5433 0.1647 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2514 -0.4269 4.5330 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9257 1.3162 4.7466 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6312 0.2781 4.1211 H 0 0 0 0 0 0 0 0 0 0 0 0 17.3534 0.6166 2.7699 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9485 -0.0183 1.9440 H 0 0 0 0 0 0 0 0 0 0 0 0 16.5346 2.9433 2.8652 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1385 3.5859 1.0468 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8641 1.4937 -0.5818 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5095 0.5709 0.9220 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5230 1.9001 1.4816 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3354 2.6529 -0.3756 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7207 3.5931 -2.2130 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0539 2.5188 -1.8797 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9184 1.9157 -3.9946 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3560 0.2436 -4.0388 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9711 0.4036 -0.9522 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9600 -0.9811 -2.0335 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0082 -0.1529 -3.3561 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3845 0.8479 -2.1014 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1799 2.4354 -0.3361 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5834 1.4551 0.0609 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0342 1.4351 1.7998 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1759 -0.2436 1.1871 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9143 0.4947 1.8254 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8450 1.6373 0.4810 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1045 -1.4005 0.5127 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4901 -0.6596 -1.0096 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2323 -1.4054 -0.9999 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9488 -0.7670 0.6514 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8550 1.5632 -0.2306 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2252 0.9245 -1.8795 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0926 -0.1569 -1.5387 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2510 1.5646 0.7275 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7972 2.2833 -0.9077 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4678 1.5576 -0.6842 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8704 2.0229 -2.2894 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7597 -0.0680 -2.6536 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5018 -0.2434 -2.6437 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3855 -2.1032 -1.6423 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4339 -1.1247 -0.5383 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9873 -2.2024 0.7700 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5621 -0.5385 0.6911 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2150 -2.4160 0.6384 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5532 -2.9610 -0.8984 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6722 -1.9568 -1.1628 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4695 -1.1852 -2.1695 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7622 -0.2441 0.4280 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5756 0.7966 -0.3339 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7317 0.8012 -2.5350 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0703 1.1212 -2.2544 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9800 -0.3825 -0.2914 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5683 0.1001 0.7054 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2910 2.5375 0.6129 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.6149 2.7427 0.8367 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.8976 1.2121 -0.5915 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.7753 -0.1649 -0.3227 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.6693 -0.5310 1.0714 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.3256 -0.0924 2.1510 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.1302 2.2313 2.3381 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.3906 1.0199 2.8364 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.1926 2.4609 0.1426 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.4480 1.2050 0.5985 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.1204 3.3090 2.6355 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.5708 3.9965 1.0192 H 0 0 0 0 0 0 0 0 0 0 0 0 -18.6348 2.6984 1.7714 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4000 -1.1157 0.4847 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1571 -0.4387 1.5356 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5220 -3.5055 1.1007 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4018 -5.5436 -0.0700 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1085 -4.2238 -1.1303 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2735 -6.4572 -1.6168 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8121 -6.4896 0.0699 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5354 -4.2847 -1.6788 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0193 -5.1352 1.0393 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0148 -3.4712 0.2899 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4390 -4.6142 0.0915 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 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 2 0 36 37 1 0 37 38 1 0 38 39 2 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 23 45 1 0 45 46 1 0 46 47 1 0 47 48 2 0 47 49 1 0 47 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 4 61 1 0 5 62 1 0 5 63 1 0 6 64 1 0 7 65 1 0 8 66 1 0 8 67 1 0 9 68 1 0 10 69 1 0 11 70 1 0 11 71 1 0 12 72 1 0 13 73 1 0 14 74 1 0 14 75 1 0 15 76 1 0 15 77 1 0 16 78 1 0 16 79 1 0 17 80 1 0 17 81 1 0 18 82 1 0 18 83 1 0 19 84 1 0 19 85 1 0 23 86 1 0 24 87 1 0 24 88 1 0 28 89 1 0 28 90 1 0 29 91 1 0 29 92 1 0 30 93 1 0 30 94 1 0 31 95 1 0 31 96 1 0 32 97 1 0 32 98 1 0 33 99 1 0 33100 1 0 34101 1 0 34102 1 0 35103 1 0 36104 1 0 37105 1 0 37106 1 0 38107 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 44119 1 0 45120 1 0 45121 1 0 49122 1 0 51123 1 0 51124 1 0 52125 1 0 52126 1 0 53127 1 0 54128 1 0 54129 1 0 54130 1 0 M END