HMDB0115466 RDKit 3D PA(24:1(15Z)/18:4(6Z,9Z,12Z,15Z)) 133132 0 0 0 0 0 0 0 0999 V2000 15.5581 1.9178 0.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1350 0.5079 0.0369 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0293 -0.1509 1.3316 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3759 -1.2648 1.5393 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6297 -2.0645 0.5288 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2321 -2.1098 0.9657 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2473 -1.6236 0.2543 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3142 -0.9777 -1.0304 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8961 0.3867 -1.2405 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4455 1.2580 -0.4019 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2421 1.0927 1.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8733 1.1504 1.4998 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7185 1.2726 0.9198 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4483 1.3900 -0.4919 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5472 0.2515 -1.0054 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1531 -1.0949 -0.7889 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2065 -2.1172 -1.3659 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8873 -2.0323 -0.6947 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5932 -2.8395 0.2422 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9377 -1.1138 -1.0299 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6585 -0.9562 -0.4706 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5788 -0.9870 -1.5337 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3342 -0.8072 -0.9274 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7303 -1.6343 -0.0042 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3358 -2.6729 0.3444 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5884 -1.3208 0.5629 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7168 -1.6213 -0.4146 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5586 -0.7975 -1.6781 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5777 0.6696 -1.4139 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8672 1.1786 -0.8050 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0425 0.9265 -1.7192 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2984 1.4469 -1.1193 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7062 0.8540 0.1831 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9323 -0.6407 0.1047 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9691 -0.9240 -0.9297 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3092 -0.2782 -0.6809 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2000 -0.6647 -1.8473 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5903 -0.0528 -1.7294 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5485 1.4007 -1.6724 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0213 2.1103 -0.6804 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6578 1.5409 0.4991 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0709 2.0546 0.7104 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.0270 1.8088 -0.3706 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.3299 0.4575 -0.8072 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.9280 -0.5734 0.0394 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.1657 -1.0360 1.2317 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.9801 -2.1630 1.9268 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.3246 -1.6393 2.3519 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5627 0.3749 0.2870 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4820 0.4108 1.3096 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3969 1.8618 2.1819 P 0 0 0 0 0 5 0 0 0 0 0 0 3.0578 2.5373 1.9670 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5699 1.5806 3.8380 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6108 2.9299 1.7000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4734 1.8803 0.2945 H 0 0 0 0 0 0 0 0 0 0 0 0 16.0788 2.5987 0.7184 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5994 2.2573 -1.0166 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1987 0.5494 -0.3366 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5828 -0.0287 -0.7379 H 0 0 0 0 0 0 0 0 0 0 0 0 16.5508 0.3566 2.1713 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4002 -1.6246 2.5946 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0313 -3.1339 0.6815 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8588 -1.7249 -0.4560 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0372 -2.5836 1.9480 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2372 -1.7717 0.7274 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3609 -1.1235 -1.4605 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7138 -1.6233 -1.7707 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9917 0.7155 -2.3368 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2576 2.2803 -0.8846 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7364 2.0117 1.5657 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8118 0.2780 1.5161 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7506 1.0747 2.6491 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8116 1.2907 1.5943 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8513 2.3616 -0.6215 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2778 1.4942 -1.1598 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2992 0.4583 -2.0555 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6207 0.3406 -0.4102 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1723 -1.1963 -1.1945 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2382 -1.3045 0.3094 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6378 -3.1191 -1.1551 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1229 -1.9864 -2.4768 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4658 -1.7230 0.2942 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7625 -0.1445 -2.2114 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6544 -1.9392 -2.1013 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6501 -0.3195 1.0084 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7675 -2.0280 1.4238 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6163 -2.6819 -0.7146 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6700 -1.4900 0.0950 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6043 -1.0812 -2.1446 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3561 -1.1332 -2.3700 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4952 1.1813 -2.4159 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6991 0.9909 -0.8531 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0904 0.6927 0.1640 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7496 2.2685 -0.6743 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8964 1.4740 -2.6876 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0903 -0.1490 -1.9923 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1213 2.5474 -0.9205 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1312 1.4613 -1.8687 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6390 1.3220 0.5321 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9412 1.0752 0.9661 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3224 -0.9400 1.1030 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0326 -1.2177 -0.1003 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5673 -0.5254 -1.9068 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0851 -2.0235 -1.1269 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7176 -0.7549 0.2533 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2571 0.8004 -0.5363 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7335 -0.2989 -2.7799 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2567 -1.7650 -1.9093 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0814 -0.5796 -0.9067 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1744 -0.3619 -2.6528 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0748 1.9063 -2.5518 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9485 3.2063 -0.7138 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6249 0.4603 0.6258 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0838 1.9500 1.3915 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4251 1.7154 1.6857 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9749 3.1983 0.8684 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.6606 2.4040 -1.2885 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.0240 2.3327 -0.1071 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.3694 0.0027 -1.2431 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.9449 0.5618 -1.7764 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.9849 -0.3067 0.3607 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.0427 -1.5034 -0.6219 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.9926 -0.3295 2.0325 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2347 -1.5413 0.8732 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.3670 -2.4904 2.7904 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.0350 -2.9893 1.1972 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.6908 -2.1467 3.2634 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.0511 -1.8402 1.5187 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.3293 -0.5394 2.5046 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7571 1.2279 -0.3916 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5034 0.4468 0.6416 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0705 2.2267 4.3892 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3103 3.4497 0.9123 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 2 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 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 1 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 2 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 47 48 1 0 21 49 1 0 49 50 1 0 50 51 1 0 51 52 2 0 51 53 1 0 51 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 21 82 1 1 22 83 1 0 22 84 1 0 26 85 1 0 26 86 1 0 27 87 1 0 27 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 35104 1 0 36105 1 0 36106 1 0 37107 1 0 37108 1 0 38109 1 0 38110 1 0 39111 1 0 40112 1 0 41113 1 0 41114 1 0 42115 1 0 42116 1 0 43117 1 0 43118 1 0 44119 1 0 44120 1 0 45121 1 0 45122 1 0 46123 1 0 46124 1 0 47125 1 0 47126 1 0 48127 1 0 48128 1 0 48129 1 0 49130 1 0 49131 1 0 53132 1 0 54133 1 0 M END