HMDB0264234 RDKit 3D PA(18:3(9Z,12Z,15Z)/LTE4) 130129 0 0 0 0 0 0 0 0999 V2000 -16.9400 1.5268 -1.3982 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.5513 0.4135 -0.4179 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.1461 -0.7792 -1.1493 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.9582 -1.3250 -1.0703 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.8861 -0.7907 -0.2176 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6840 -0.4458 -1.0189 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4928 -0.9743 -0.8418 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2392 -1.9745 0.1716 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3432 -1.7784 1.2771 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6274 -0.7395 1.5505 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5143 0.4994 0.8495 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2299 0.9163 0.2090 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9910 0.9670 1.0312 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5036 -0.3836 1.4228 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4112 -0.5150 2.3632 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0086 -0.2748 2.3202 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3800 0.9881 1.9819 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3879 1.3455 0.5273 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8741 0.6184 -0.3660 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8150 2.5372 0.1544 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5560 3.1718 -1.0139 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5090 2.7106 -1.9329 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7407 1.2388 -2.3473 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6729 0.9970 -3.2293 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5676 -0.6004 -3.6770 P 0 0 0 0 0 5 0 0 0 0 0 0 0.1183 -0.7984 -5.0293 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4558 -1.4237 -2.5261 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0395 -1.4047 -3.6622 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2133 2.6456 -1.4051 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9604 3.2485 -1.8286 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8668 3.9834 -2.7866 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1568 2.8721 -1.0233 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8420 1.9037 -0.0458 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2604 2.5275 -1.9714 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7589 1.9084 -1.0886 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5109 0.3406 -0.4385 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2840 -0.1132 0.7115 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5631 -0.5456 0.6267 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2769 -1.0120 1.7274 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3227 -1.4569 2.1809 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4955 -1.9598 2.7126 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6079 -2.2543 2.1599 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9308 -2.0985 0.7335 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2955 -1.4532 0.6894 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7069 -0.3613 0.1722 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8564 0.5865 -0.5542 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9643 1.9052 0.2215 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4073 2.3392 0.3891 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1620 2.5191 -0.8862 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5974 2.9146 -0.4747 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5546 -0.8796 -1.4316 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7117 -1.0155 -2.0852 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2623 -2.0805 -0.5457 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3583 -3.4273 -1.1593 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9633 -4.4867 -0.0859 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7692 -4.3638 1.1415 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3096 -3.6534 2.0644 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9672 -4.9814 1.3096 O 0 0 0 0 0 0 0 0 0 0 0 0 -16.2048 1.4752 -2.2245 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.8730 2.4837 -0.8370 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.9657 1.4112 -1.7583 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.9723 0.7752 0.4027 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.5699 0.1190 0.0671 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.9032 -1.2250 -1.8048 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.7921 -2.2430 -1.6766 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.2390 0.1529 0.3002 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.7204 -1.5011 0.6005 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7844 0.3265 -1.8204 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6635 -0.6676 -1.5199 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2004 -2.5076 0.4856 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7410 -2.8688 -0.4206 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2770 -2.6665 2.0072 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0633 -0.8064 2.5488 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6699 1.3393 1.6733 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3321 0.7875 0.1474 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4152 1.9345 -0.2521 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0363 0.2027 -0.6603 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2128 1.4879 0.4379 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1391 1.6217 1.9467 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2924 -1.1536 1.5306 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0836 -0.7850 0.3489 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5163 -1.6268 2.7860 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8453 0.0383 3.3503 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4876 -1.1371 1.6832 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5259 -0.6179 3.3648 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8438 1.8820 2.5444 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3044 1.0390 2.3189 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5198 3.1134 -1.6295 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5174 4.3177 -0.8814 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5020 3.2984 -2.8324 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7162 1.0527 -2.7598 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4809 0.6462 -1.4434 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7065 -0.7437 -1.8052 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9041 -2.4017 -3.5599 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4453 3.8259 -0.4511 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2573 2.1272 0.8778 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8190 1.8262 0.1162 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9611 1.8654 -2.7942 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6278 3.4590 -2.4418 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4091 0.2547 -0.0646 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9011 -0.1192 1.7386 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0379 -0.5175 -0.3552 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4655 -1.3186 2.6147 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1406 -0.6534 3.3286 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4909 -2.2073 3.8364 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4073 -2.6778 2.8278 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2059 -1.5194 0.1668 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0762 -3.1240 0.3009 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0731 -2.0752 1.2182 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8184 -0.0976 0.2526 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3325 0.7179 -1.5724 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8092 0.3091 -0.6806 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3579 2.6902 -0.3018 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5478 1.8046 1.2431 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3298 3.3291 0.9514 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8794 1.6466 1.1192 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1725 1.5943 -1.4791 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6826 3.3313 -1.4578 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1934 2.0036 -0.2498 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5746 3.5575 0.4112 H 0 0 0 0 0 0 0 0 0 0 0 0 16.0990 3.4484 -1.3127 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7022 -0.7606 -2.0944 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1131 -0.2110 -2.4580 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7869 -2.0506 0.4166 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1650 -2.0063 -0.2112 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6624 -3.6008 -1.9853 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4080 -3.6876 -1.3980 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8865 -4.5488 0.0574 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2713 -5.4479 -0.5642 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4837 -4.9948 2.2139 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 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 25 28 1 0 22 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 32 33 1 0 32 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 2 0 38 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 1 0 48 49 1 0 49 50 1 0 36 51 1 0 51 52 1 0 51 53 1 0 53 54 1 0 54 55 1 0 55 56 1 0 56 57 2 0 56 58 1 0 1 59 1 0 1 60 1 0 1 61 1 0 2 62 1 0 2 63 1 0 3 64 1 0 4 65 1 0 5 66 1 0 5 67 1 0 6 68 1 0 7 69 1 0 8 70 1 0 8 71 1 0 9 72 1 0 10 73 1 0 11 74 1 0 11 75 1 0 12 76 1 0 12 77 1 0 13 78 1 0 13 79 1 0 14 80 1 0 14 81 1 0 15 82 1 0 15 83 1 0 16 84 1 0 16 85 1 0 17 86 1 0 17 87 1 0 21 88 1 0 21 89 1 0 22 90 1 6 23 91 1 0 23 92 1 0 27 93 1 0 28 94 1 0 32 95 1 1 33 96 1 0 33 97 1 0 34 98 1 0 34 99 1 0 36100 1 1 37101 1 0 38102 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 47114 1 0 48115 1 0 48116 1 0 49117 1 0 49118 1 0 50119 1 0 50120 1 0 50121 1 0 51122 1 6 52123 1 0 53124 1 0 53125 1 0 54126 1 0 54127 1 0 55128 1 0 55129 1 0 58130 1 0 M END