HMDB0115447 RDKit 3D PA(24:0/22:1(13Z)) 153152 0 0 0 0 0 0 0 0999 V2000 4.9002 -3.4583 -0.8980 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4687 -4.4462 -1.9621 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0358 -4.8612 -1.6697 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9543 -5.4968 -0.3190 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5474 -5.9460 0.0371 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5967 -4.7714 0.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8022 -5.1787 0.3805 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8667 -5.8249 1.7395 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2419 -6.2371 2.0666 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9825 -5.8599 3.0795 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5021 -4.9122 4.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4371 -3.6844 4.1609 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8776 -2.7690 5.1850 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6773 -1.5565 5.4831 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9826 -0.6316 4.3845 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8805 0.0111 3.6457 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9476 0.8802 4.4023 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6818 2.0386 5.0839 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7233 2.9396 5.8241 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7437 3.5876 4.9018 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2400 4.4699 5.6860 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1617 5.1003 4.7143 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0837 6.3390 4.5358 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1128 4.4350 3.9745 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9844 5.0922 3.0447 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8791 4.4855 1.6820 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6162 4.5776 1.0869 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9764 5.7523 0.7404 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6582 6.7706 0.9997 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3349 5.8954 0.1412 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4506 5.7377 -1.3399 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0174 4.3662 -1.8001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7473 3.2801 -1.1158 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1690 1.9318 -1.6419 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8165 0.8117 -0.9354 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4625 -0.5694 -1.3018 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9785 -0.8895 -1.2841 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8255 -0.4310 -2.4052 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4989 -1.2669 -3.6808 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3565 -0.8939 -4.7970 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2087 0.2888 -5.6541 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2047 0.2340 -6.7123 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2100 0.1700 -6.5935 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9131 1.4257 -6.0907 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3826 1.2933 -6.2341 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1585 0.3447 -5.3853 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2165 0.7942 -3.9816 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8961 0.0050 -2.9646 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3004 -0.4267 -3.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5859 -1.4453 -4.1669 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8087 -2.7423 -3.8819 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2031 -3.2839 -2.5254 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3550 4.9125 3.6616 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2702 5.5447 4.9264 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6865 5.4561 5.8017 P 0 0 0 0 0 5 0 0 0 0 0 0 6.2244 6.8306 6.2101 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4791 4.5785 7.2438 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8835 4.6874 4.9005 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2213 -4.0089 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0065 -2.8152 -0.6649 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7580 -2.8549 -1.2941 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5506 -3.9966 -2.9811 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0951 -5.3524 -1.9348 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3980 -3.9525 -1.7559 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7407 -5.5890 -2.4583 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5838 -6.4189 -0.3335 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3107 -4.8029 0.4669 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6374 -6.4344 1.0323 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2408 -6.7053 -0.7084 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5772 -4.3746 -1.0247 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9533 -3.9747 0.7046 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2081 -5.8910 -0.3720 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4543 -4.2703 0.4172 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4266 -5.1312 2.4491 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2180 -6.7600 1.6765 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7061 -6.9598 1.3592 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9986 -6.2490 3.2153 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5644 -5.4580 5.0767 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4580 -4.5880 4.0187 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4522 -4.0588 4.3810 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4533 -3.2761 3.1385 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8573 -2.4428 4.8368 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6636 -3.3776 6.1174 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6742 -1.9470 5.8667 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2922 -1.0199 6.4094 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6198 0.2291 4.7879 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7271 -1.1336 3.6936 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2497 0.6108 2.7642 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3051 -0.8278 3.1392 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2556 0.3749 5.0893 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2922 1.3773 3.6206 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2705 2.5850 4.3322 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4145 1.6409 5.8466 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3016 3.6672 6.4129 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1697 2.2876 6.5549 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2732 4.2876 4.2227 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1389 2.8468 4.3182 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8505 3.8045 6.3639 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3181 5.2379 6.2091 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7484 6.1494 3.1066 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5668 5.0483 1.0155 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2864 3.4588 1.7177 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0462 5.2340 0.7032 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7131 6.9386 0.3639 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1679 6.4900 -1.8292 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5198 5.8784 -1.6049 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2453 4.3105 -2.8994 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0989 4.3036 -1.7308 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8262 3.2771 -1.3974 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6899 3.2990 -0.0244 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9170 1.9488 -1.2710 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1673 1.9692 -2.7069 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9338 0.9902 -0.9178 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5915 0.8799 0.2014 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9283 -0.9132 -2.2685 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9565 -1.2502 -0.5339 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3960 -0.5904 -0.2811 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0655 -2.0267 -1.2734 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 0.5829 -2.7464 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9026 -0.6482 -2.1480 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4381 -1.1801 -3.9014 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6942 -2.3325 -3.4204 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3371 -1.7978 -5.5222 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4706 -0.9545 -4.4778 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2160 0.4474 -6.1813 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1516 1.2373 -5.0374 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4608 1.0870 -7.4974 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5480 -0.6583 -7.4300 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5346 -0.6759 -5.9382 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7032 -0.0793 -7.5861 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6177 1.6940 -5.0707 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5791 2.2372 -6.7716 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9015 2.2868 -6.2564 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5466 0.9265 -7.3130 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2368 0.4881 -5.7931 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8953 -0.7025 -5.4824 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1489 1.0289 -3.6328 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7211 1.8432 -4.0167 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2780 -0.8499 -2.5789 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9211 0.6916 -2.0063 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9068 0.5217 -3.3745 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7427 -0.7453 -2.1492 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4149 -1.1705 -5.1812 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6660 -1.7622 -4.0201 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1147 -3.4457 -4.6626 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7310 -2.5750 -3.9111 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5257 -2.9364 -1.7341 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2716 -2.9984 -2.2887 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1843 -4.3894 -2.5446 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6215 3.8395 3.8004 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1460 5.4541 3.1097 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6034 4.7856 7.6660 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8837 3.7183 5.0889 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 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 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 2 0 28 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 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 47 48 1 0 48 49 1 0 49 50 1 0 50 51 1 0 51 52 1 0 25 53 1 0 53 54 1 0 54 55 1 0 55 56 2 0 55 57 1 0 55 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 3 65 1 0 4 66 1 0 4 67 1 0 5 68 1 0 5 69 1 0 6 70 1 0 6 71 1 0 7 72 1 0 7 73 1 0 8 74 1 0 8 75 1 0 9 76 1 0 10 77 1 0 11 78 1 0 11 79 1 0 12 80 1 0 12 81 1 0 13 82 1 0 13 83 1 0 14 84 1 0 14 85 1 0 15 86 1 0 15 87 1 0 16 88 1 0 16 89 1 0 17 90 1 0 17 91 1 0 18 92 1 0 18 93 1 0 19 94 1 0 19 95 1 0 20 96 1 0 20 97 1 0 21 98 1 0 21 99 1 0 25100 1 6 26101 1 0 26102 1 0 30103 1 0 30104 1 0 31105 1 0 31106 1 0 32107 1 0 32108 1 0 33109 1 0 33110 1 0 34111 1 0 34112 1 0 35113 1 0 35114 1 0 36115 1 0 36116 1 0 37117 1 0 37118 1 0 38119 1 0 38120 1 0 39121 1 0 39122 1 0 40123 1 0 40124 1 0 41125 1 0 41126 1 0 42127 1 0 42128 1 0 43129 1 0 43130 1 0 44131 1 0 44132 1 0 45133 1 0 45134 1 0 46135 1 0 46136 1 0 47137 1 0 47138 1 0 48139 1 0 48140 1 0 49141 1 0 49142 1 0 50143 1 0 50144 1 0 51145 1 0 51146 1 0 52147 1 0 52148 1 0 52149 1 0 53150 1 0 53151 1 0 57152 1 0 58153 1 0 M END