HMDB0281169 RDKit 3D PS(18:1(9Z)-O(12,13)/16:0) 127127 0 0 0 0 0 0 0 0999 V2000 -6.9521 -4.2320 -0.1097 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4352 -4.7589 1.2023 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5851 -3.9790 1.7686 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2661 -2.5263 2.0237 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1399 -2.3574 3.0043 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8104 -0.9076 3.2740 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3776 -0.1834 2.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0543 1.2680 2.3020 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9546 1.4296 3.3346 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6936 2.9030 3.5216 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6595 3.2246 4.5222 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3044 2.6801 4.4031 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4618 2.9545 3.2311 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8994 2.4683 1.8993 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7922 2.9010 0.9077 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1502 2.4592 -0.4531 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1010 3.0385 -1.0325 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4627 1.4377 -1.0759 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7880 0.9953 -2.3732 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3950 -0.3419 -2.4630 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6640 -1.4235 -1.8808 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2088 -2.7029 -1.9307 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3445 -2.7564 -2.5418 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6828 -3.9327 -1.3979 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6242 -3.9131 -0.6882 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6885 -2.9785 0.4705 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0257 -3.1121 1.1711 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1305 -2.1200 2.3003 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4070 -2.2457 3.0335 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6848 -2.0069 2.3124 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8406 -0.6790 1.7187 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1319 -0.4344 0.4788 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3684 -1.4168 -0.5832 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4553 -1.1898 -1.7503 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0389 -1.2965 -1.3713 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7039 -2.2750 -2.2865 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0876 -2.3231 -3.6213 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9512 -2.1988 -4.8254 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 -3.2614 -4.9744 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0299 -3.3707 -3.9475 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8815 -2.1067 -3.9132 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2134 1.3872 -3.3985 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5115 0.9550 -3.1868 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4770 1.5015 -4.4747 P 0 0 0 0 0 5 0 0 0 0 0 0 1.8593 2.8276 -4.9468 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3905 0.4656 -5.8044 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0605 1.8347 -4.0205 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1760 3.0832 -3.4544 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5895 3.4290 -3.0648 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1116 2.4931 -2.1169 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6584 4.7981 -2.4836 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2584 5.8096 -3.1174 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1723 4.9878 -1.2136 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5563 -5.0344 -0.7747 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6907 -3.6611 -0.6831 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0788 -3.5561 0.0699 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6190 -4.8676 1.9308 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8174 -5.7966 1.0195 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9042 -4.4373 2.7080 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4381 -3.9916 1.0568 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0869 -2.0014 1.0720 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1704 -2.0807 2.4858 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2266 -2.7715 2.4826 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2545 -2.9588 3.9058 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7129 -0.4366 3.7312 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9517 -0.8908 3.9981 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2503 -0.1765 1.3111 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5845 -0.7486 1.5471 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7716 1.7732 1.3459 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9949 1.7555 2.6255 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3723 1.0160 4.3011 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0729 0.8333 3.1098 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6880 3.4738 2.5805 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6830 3.2855 4.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1035 3.0714 5.5455 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5514 4.3646 4.4933 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7205 3.0712 5.3107 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2566 1.5643 4.5806 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1384 4.0426 3.1912 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4615 2.4395 3.4317 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8705 2.7435 1.5320 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8556 1.3362 1.8249 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1185 2.3557 1.2911 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5780 3.9665 0.9764 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7044 1.7047 -2.6739 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4743 -0.6068 -3.5565 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4600 -0.3628 -2.1115 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5897 -4.7434 -2.1842 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4306 -4.3668 -0.6806 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7436 -4.9539 -0.2443 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4920 -3.7938 -1.3560 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0709 -3.3532 1.2213 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4958 -1.9386 0.2078 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0988 -4.1505 1.6398 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8991 -3.0459 0.5345 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0173 -1.1011 1.8214 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2344 -2.2441 2.9740 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5108 -3.2871 3.4929 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3266 -1.6043 3.9610 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9573 -2.8548 1.6402 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5011 -2.0757 3.1189 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6980 0.1853 2.3867 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2137 0.6467 0.1754 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4160 -1.3073 -1.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2321 -2.4838 -0.2512 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6029 -0.2381 -2.2892 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7765 -3.2602 -1.7529 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5612 -3.3256 -3.7198 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2121 -1.5999 -3.6948 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2564 -2.2720 -5.7154 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3952 -1.1728 -4.9253 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4750 -3.1530 -5.9849 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4398 -4.2449 -5.0729 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7436 -4.1722 -4.3165 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7329 -3.6926 -2.9528 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4666 -2.0991 -2.9748 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5814 -2.1591 -4.7951 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2751 -1.1977 -3.9632 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1246 0.9994 -4.4075 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2497 2.4985 -3.5595 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0737 0.8034 -6.4547 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5034 3.1270 -2.5544 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8098 3.8375 -4.1849 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2428 3.3738 -3.9803 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6384 2.5505 -1.1935 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1640 1.5487 -2.5297 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8915 4.4766 -0.3999 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 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 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 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 1 0 30 31 1 0 31 32 2 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 1 0 40 41 1 0 19 42 1 0 42 43 1 0 43 44 1 0 44 45 2 0 44 46 1 0 44 47 1 0 47 48 1 0 48 49 1 0 49 50 1 0 49 51 1 0 51 52 2 0 51 53 1 0 36 34 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 5 64 1 0 6 65 1 0 6 66 1 0 7 67 1 0 7 68 1 0 8 69 1 0 8 70 1 0 9 71 1 0 9 72 1 0 10 73 1 0 10 74 1 0 11 75 1 0 11 76 1 0 12 77 1 0 12 78 1 0 13 79 1 0 13 80 1 0 14 81 1 0 14 82 1 0 15 83 1 0 15 84 1 0 19 85 1 6 20 86 1 0 20 87 1 0 24 88 1 0 24 89 1 0 25 90 1 0 25 91 1 0 26 92 1 0 26 93 1 0 27 94 1 0 27 95 1 0 28 96 1 0 28 97 1 0 29 98 1 0 29 99 1 0 30100 1 0 30101 1 0 31102 1 0 32103 1 0 33104 1 0 33105 1 0 34106 1 0 36107 1 0 37108 1 0 37109 1 0 38110 1 0 38111 1 0 39112 1 0 39113 1 0 40114 1 0 40115 1 0 41116 1 0 41117 1 0 41118 1 0 42119 1 0 42120 1 0 46121 1 0 48122 1 0 48123 1 0 49124 1 6 50125 1 0 50126 1 0 53127 1 0 M END