HMDB0115173 RDKit 3D PA(20:4(8Z,11Z,14Z,17Z)/15:0) 114113 0 0 0 0 0 0 0 0999 V2000 10.0006 0.0949 -3.1927 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2724 -0.5680 -1.8317 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7451 -1.9372 -2.0393 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1727 -2.9914 -1.5606 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9615 -3.0761 -0.7170 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3148 -3.8309 0.5232 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2126 -3.4081 1.7296 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7354 -2.1010 2.1929 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7964 -1.4877 3.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3366 -0.3270 2.7306 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9644 0.5267 1.5887 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4794 1.8318 2.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2653 2.2443 1.8594 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2829 1.4983 1.0772 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0233 1.1788 1.8800 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1351 0.3792 0.9424 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7938 1.1151 -0.3087 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0668 2.3825 -0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7475 2.0872 0.6600 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9853 1.2433 -0.3300 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8658 0.0095 -0.2592 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4041 1.9269 -1.3660 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6642 1.4074 -2.4022 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6047 0.6977 -2.0644 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2637 0.4060 -3.4535 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4081 1.6389 -4.0567 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1207 1.5440 -5.5756 P 0 0 0 0 0 5 0 0 0 0 0 0 -1.0459 1.2545 -6.5852 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2827 0.3238 -5.6712 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8264 3.0392 -6.0050 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5063 1.5558 -1.3593 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2849 1.1150 -0.2894 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1742 -0.0915 0.0323 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2014 2.0368 0.4285 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1619 1.3211 1.3275 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0694 0.3977 0.5847 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9076 1.1522 -0.4531 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7221 2.2036 0.1731 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7234 1.8498 1.1696 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9382 1.1192 0.7780 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8733 -0.2022 0.1526 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3185 -0.7148 -0.0857 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1088 -0.8754 1.1532 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5178 -1.3862 0.8732 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5528 -2.7064 0.1851 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8925 -3.8092 0.9611 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5512 -4.0271 2.3091 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8353 1.1815 -3.0557 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0891 -0.3201 -3.6679 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9162 -0.0923 -3.7902 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2747 -0.5032 -1.3292 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9521 0.1067 -1.2901 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6543 -2.0468 -2.6485 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6580 -3.9676 -1.8178 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5736 -2.0880 -0.5103 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1562 -3.6570 -1.2209 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7074 -4.8764 0.3375 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5206 -4.1076 2.5370 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9018 -2.3428 2.9419 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2900 -1.4819 1.4169 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1274 -2.0771 3.8822 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1263 0.0043 3.4315 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3517 0.0502 0.8499 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9642 0.7478 1.0654 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1871 2.4502 2.7146 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9784 3.2309 2.2788 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5982 0.6332 0.5230 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8986 2.2444 0.2973 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5885 2.1272 2.2087 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2246 0.5551 2.7596 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2086 0.0207 1.4241 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7778 -0.5045 0.6434 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6660 1.2817 -0.9872 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1394 0.4044 -0.9065 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8358 2.8922 -0.9790 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6224 3.0526 0.6766 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9187 1.5268 1.5697 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1992 3.0464 0.8233 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2516 0.7351 -3.0806 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3796 2.2635 -3.0809 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5488 -0.2762 -1.6067 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5123 -0.1750 -4.0041 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1908 -0.1255 -3.2488 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1954 0.7162 -5.7565 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5644 3.7277 -5.3317 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6047 2.7410 1.0811 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7492 2.6717 -0.3002 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5372 0.6628 2.0028 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6979 2.0092 2.0096 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4635 -0.3248 0.0104 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7212 -0.2030 1.2510 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1622 1.6292 -1.1706 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4405 0.4045 -1.0255 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0019 3.0006 0.5543 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2231 2.7668 -0.6934 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0593 2.8092 1.7040 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2623 1.2880 2.0565 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5833 1.7744 0.0767 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6335 1.0734 1.6915 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3338 -0.9751 0.7280 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4296 -0.1688 -0.8966 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7560 0.0107 -0.8091 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1819 -1.6923 -0.6058 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2971 0.1476 1.5999 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6491 -1.4788 1.9331 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0097 -1.4667 1.8655 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0839 -0.6543 0.2799 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1609 -2.6695 -0.8381 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.6328 -2.9970 0.0899 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8098 -3.7195 1.0758 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0746 -4.7655 0.3864 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1308 -4.9288 2.7964 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.6395 -4.2121 2.2078 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4015 -3.1308 2.9464 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 24 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 1 0 38 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 1 0 1 48 1 0 1 49 1 0 1 50 1 0 2 51 1 0 2 52 1 0 3 53 1 0 4 54 1 0 5 55 1 0 5 56 1 0 6 57 1 0 7 58 1 0 8 59 1 0 8 60 1 0 9 61 1 0 10 62 1 0 11 63 1 0 11 64 1 0 12 65 1 0 13 66 1 0 14 67 1 0 14 68 1 0 15 69 1 0 15 70 1 0 16 71 1 0 16 72 1 0 17 73 1 0 17 74 1 0 18 75 1 0 18 76 1 0 19 77 1 0 19 78 1 0 23 79 1 0 23 80 1 0 24 81 1 1 25 82 1 0 25 83 1 0 29 84 1 0 30 85 1 0 34 86 1 0 34 87 1 0 35 88 1 0 35 89 1 0 36 90 1 0 36 91 1 0 37 92 1 0 37 93 1 0 38 94 1 0 38 95 1 0 39 96 1 0 39 97 1 0 40 98 1 0 40 99 1 0 41100 1 0 41101 1 0 42102 1 0 42103 1 0 43104 1 0 43105 1 0 44106 1 0 44107 1 0 45108 1 0 45109 1 0 46110 1 0 46111 1 0 47112 1 0 47113 1 0 47114 1 0 M END