HMDB0265999 RDKit 3D PA(22:5(4Z,7Z,10Z,13Z,16Z)/LTE4) 138137 0 0 0 0 0 0 0 0999 V2000 -12.8299 4.3475 1.7121 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0457 3.7881 0.2958 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.0834 2.7323 0.3031 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.3950 2.1371 -0.9977 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.3671 1.3644 -1.7206 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1502 2.0310 -2.1115 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9234 1.7152 -1.7528 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6909 0.5681 -0.8525 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0359 1.0717 0.4051 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8714 0.6916 0.8252 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0781 -0.2749 0.1008 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8853 -0.6478 0.5678 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0277 -1.6049 -0.0908 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8756 -1.8957 0.4751 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8524 -2.8414 -0.0230 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3061 -2.4513 0.7763 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4833 -0.9613 0.3092 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2343 0.3172 0.4813 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4048 0.2783 -0.3938 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3928 1.4585 0.0626 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4479 1.8333 -1.1340 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5606 2.1356 0.9082 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2718 3.2326 0.6093 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5728 3.2401 1.3146 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3496 2.1347 1.0087 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7930 1.9127 -0.2819 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5226 2.6728 -1.2356 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6276 0.7201 -0.5125 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3329 0.9036 -1.8897 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1977 2.0608 -1.8701 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4747 2.1445 -2.0605 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4272 1.0951 -2.3570 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9826 -0.2527 -2.5615 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2845 -1.2699 -1.8070 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1400 -1.1522 -0.6158 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3297 -1.9831 -0.8170 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6854 -2.9962 -0.0616 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9224 -3.4256 1.0859 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5218 -3.3437 2.4022 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6301 -2.8741 2.7848 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7150 -2.2334 2.0488 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9593 -0.8592 2.6057 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9034 0.2118 1.9022 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6169 0.3633 0.4702 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8136 1.1280 -0.1188 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1026 0.4200 0.0442 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2218 -0.9051 -0.6272 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0267 -0.7821 -2.1388 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5885 4.4458 1.1441 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8080 4.2703 2.4871 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 5.4876 3.1715 P 0 0 0 0 0 5 0 0 0 0 0 0 -1.9088 6.5958 2.1479 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9804 6.1479 4.5267 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2870 4.9462 3.5644 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2157 -4.2736 0.3055 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2937 -4.3767 1.7106 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4953 -4.7355 -0.3301 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7962 -6.1934 0.0504 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0970 -6.5655 -0.6267 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2217 -5.6922 -0.1783 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4197 -4.5773 -0.7358 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.0759 -6.0591 0.8449 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.8217 4.0048 2.0248 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5735 3.8743 2.3721 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8598 5.4404 1.6832 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1131 3.4458 -0.1285 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4149 4.6403 -0.3483 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.0161 3.1982 0.7694 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.7833 1.9507 1.0779 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.7974 2.9246 -1.7228 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.3262 1.4913 -0.8544 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.8809 1.1088 -2.7517 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2810 0.3312 -1.3147 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2094 2.9104 -2.7893 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0643 2.2802 -2.1023 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6281 0.0591 -0.5337 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0640 -0.2023 -1.2797 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6134 1.8217 0.9940 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5160 1.1422 1.7594 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3625 -0.7416 -0.8162 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5832 -0.1874 1.4861 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2544 -2.1004 -1.0185 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6527 -1.3940 1.4210 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7494 -2.6901 -1.1162 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1313 -1.0550 -0.7547 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5394 -0.8857 0.9332 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5501 0.4068 1.5478 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1442 0.8776 0.0710 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1171 0.6918 -1.3087 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2913 3.4671 -0.4720 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1254 4.1567 0.9746 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3718 3.3430 2.4083 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0279 -0.2102 -0.5374 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3843 0.6311 0.2785 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4435 1.0604 -2.5915 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7006 -0.0722 -2.1141 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6593 3.0414 -1.6528 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9228 3.2185 -1.9811 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8926 1.4167 -3.3993 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3048 1.2247 -1.6521 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3552 -0.4209 -3.4940 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9001 -2.2391 -2.0566 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4798 -0.1121 -0.3856 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4934 -1.4543 0.2467 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9602 -1.7057 -1.6887 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6097 -3.5820 -0.3598 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6937 -4.5709 0.8841 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8589 -3.0482 1.0844 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8186 -3.8049 3.2118 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8383 -2.9563 3.8980 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6621 -2.7990 2.3496 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7044 -2.2474 0.9811 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1956 -0.8047 3.6725 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0971 1.1876 2.4310 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6323 -0.5977 -0.0874 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7030 0.9276 0.2359 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8696 2.0845 0.4518 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6577 1.3691 -1.1847 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9238 1.0612 -0.3476 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3580 0.2677 1.1299 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5651 -1.6980 -0.2920 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2715 -1.3148 -0.5274 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0156 -1.7639 -2.6312 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8653 -0.1631 -2.5326 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0627 -0.2835 -2.3723 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0690 5.3839 0.9420 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5210 4.4063 0.5584 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0533 5.7654 4.6242 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8694 4.9638 2.7574 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3979 -4.9183 -0.0222 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2223 -5.3373 1.9872 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4906 -4.7128 -1.4171 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3137 -4.1618 0.1521 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9828 -6.2464 1.1582 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0077 -6.8793 -0.2645 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3977 -7.6120 -0.3364 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0473 -6.4759 -1.7314 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8604 -5.5030 1.1130 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 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 18 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 2 0 31 32 1 0 32 33 1 0 33 34 2 0 34 35 1 0 35 36 1 0 36 37 2 0 37 38 1 0 38 39 1 0 39 40 2 0 40 41 1 0 41 42 1 0 42 43 2 0 43 44 1 0 44 45 1 0 45 46 1 0 46 47 1 0 47 48 1 0 23 49 1 0 49 50 1 0 50 51 1 0 51 52 2 0 51 53 1 0 51 54 1 0 15 55 1 0 55 56 1 0 55 57 1 0 57 58 1 0 58 59 1 0 59 60 1 0 60 61 2 0 60 62 1 0 1 63 1 0 1 64 1 0 1 65 1 0 2 66 1 0 2 67 1 0 3 68 1 0 3 69 1 0 4 70 1 0 4 71 1 0 5 72 1 0 5 73 1 0 6 74 1 0 7 75 1 0 8 76 1 0 8 77 1 0 9 78 1 0 10 79 1 0 11 80 1 0 12 81 1 0 13 82 1 0 14 83 1 0 15 84 1 6 17 85 1 0 17 86 1 0 18 87 1 1 19 88 1 0 19 89 1 0 23 90 1 6 24 91 1 0 24 92 1 0 28 93 1 0 28 94 1 0 29 95 1 0 29 96 1 0 30 97 1 0 31 98 1 0 32 99 1 0 32100 1 0 33101 1 0 34102 1 0 35103 1 0 35104 1 0 36105 1 0 37106 1 0 38107 1 0 38108 1 0 39109 1 0 40110 1 0 41111 1 0 41112 1 0 42113 1 0 43114 1 0 44115 1 0 44116 1 0 45117 1 0 45118 1 0 46119 1 0 46120 1 0 47121 1 0 47122 1 0 48123 1 0 48124 1 0 48125 1 0 49126 1 0 49127 1 0 53128 1 0 54129 1 0 55130 1 6 56131 1 0 57132 1 0 57133 1 0 58134 1 0 58135 1 0 59136 1 0 59137 1 0 62138 1 0 M END