HMDB0008584 RDKit 3D PC(22:1(13Z)/24:0) 170169 0 0 0 0 0 0 0 0999 V2000 3.6856 8.6116 0.3547 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3916 7.9297 -0.9241 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9810 6.5161 -0.9092 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9079 5.4883 -0.3903 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3435 5.5800 1.0243 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2901 4.4512 1.3468 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6686 3.1034 1.1768 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7667 2.0899 1.5265 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3569 0.6999 1.4300 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8666 -0.2256 0.6097 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9328 0.1164 -0.3062 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7549 -0.0422 -1.7644 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6885 0.6072 -2.5012 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2847 0.2261 -2.5195 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4736 0.0530 -1.2995 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9891 -0.1936 -1.7561 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1769 -0.4848 -0.5291 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2816 -0.6560 -0.7994 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9955 -1.0347 0.4799 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4931 -1.1216 0.2842 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1606 -1.6315 1.5642 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7068 -3.0376 1.8002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0597 -3.5997 0.8781 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9786 -3.6882 2.9532 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6124 -4.9788 3.2564 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1380 -5.1937 3.3537 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6387 -4.4877 4.6137 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7093 -4.8290 4.8302 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3301 -4.1086 6.2192 P 0 0 0 0 0 5 0 0 0 0 0 0 2.3955 -3.0960 5.8658 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0834 -3.3147 7.0391 O 0 0 0 0 0 1 0 0 0 0 0 0 1.9820 -5.2688 7.2720 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3410 -6.5070 7.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9574 -7.4903 8.0211 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4051 -8.8185 7.9438 N 0 0 0 0 0 4 0 0 0 0 0 0 -0.0247 -8.8249 7.8746 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8899 -9.5256 9.1424 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0448 -9.5046 6.8285 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4549 -4.8670 2.2086 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 -5.6908 1.3891 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3909 -6.8864 1.6999 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9888 -5.1875 0.1796 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1911 -5.2927 -1.0775 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9574 -4.7150 -2.2749 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0169 -4.8239 -3.4635 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6201 -4.2715 -4.7327 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4263 -4.3975 -5.8165 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0192 -3.8854 -7.1469 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4173 -2.4468 -7.1498 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6988 -1.4993 -6.7237 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1197 -0.1229 -6.7816 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0302 0.9846 -6.3970 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5551 0.8674 -5.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4398 2.0376 -4.5886 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9032 1.7886 -3.1961 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7391 2.9198 -2.6855 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9651 4.2180 -2.6399 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8628 5.3061 -2.0433 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0581 6.5685 -2.0036 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7356 7.7544 -1.4243 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9794 8.2071 -2.0998 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6659 8.5601 -3.5488 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9238 9.0409 -4.2585 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0041 8.0141 -4.2649 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2164 8.2220 1.2564 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2824 9.6851 0.2868 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7830 8.7951 0.5361 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3107 8.0022 -1.5811 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5683 8.5071 -1.4519 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7645 6.2291 -1.9875 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9879 6.3466 -0.4109 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8130 5.3575 -1.0392 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3511 4.4994 -0.4878 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8514 6.5654 1.1635 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5025 5.5844 1.7478 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2100 4.5203 0.6960 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6816 4.6151 2.3835 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8082 2.9466 1.8237 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3614 2.9621 0.1190 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9307 2.2877 2.6427 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6769 2.4082 1.0464 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5433 0.3359 2.0891 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4660 -1.2666 0.6607 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8037 -0.6017 -0.0041 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4230 1.1045 -0.0757 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7464 0.2941 -2.2265 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7801 -1.1742 -1.9538 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7623 1.7370 -2.2318 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0608 0.6860 -3.5991 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0995 -0.6569 -3.2438 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7355 1.0528 -3.1209 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6732 -0.9142 -0.7679 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4864 0.9442 -0.6737 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6167 0.7284 -2.2174 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9349 -1.0241 -2.4558 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3944 0.2365 0.2919 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5502 -1.4727 -0.1397 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3829 -1.5046 -1.5181 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7729 0.2339 -1.1911 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5388 -1.8881 0.9710 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8351 -0.1502 1.1634 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7261 -1.8213 -0.5180 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9124 -0.1385 0.0711 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2455 -1.6709 1.3616 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9855 -0.9698 2.4212 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0141 -5.2107 4.2987 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1047 -5.7418 2.5951 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9964 -6.3006 3.5844 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2190 -4.8931 5.4769 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8093 -3.4015 4.5897 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2930 -6.3558 7.3250 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4249 -6.8315 6.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7317 -7.1289 9.0640 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0649 -7.5040 7.9440 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4770 -9.7130 8.3638 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3468 -8.8206 6.8027 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4629 -7.9397 8.3657 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9926 -9.4393 9.1517 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5102 -9.0783 10.0711 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6348 -10.6080 9.0658 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8568 -10.6019 6.9892 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1465 -9.3171 6.9438 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7254 -9.1453 5.8523 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9526 -5.7001 0.1235 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1712 -4.1046 0.3600 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8364 -4.9632 -1.0423 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1373 -6.4043 -1.3130 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3109 -3.6973 -2.0935 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8354 -5.3652 -2.4302 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9566 -4.3400 -3.2288 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1731 -5.9050 -3.6051 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4575 -4.9469 -5.0224 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0280 -3.2633 -4.6401 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5857 -5.5097 -5.9408 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3965 -3.9809 -5.5098 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8313 -4.5339 -7.5299 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8438 -4.0109 -7.8466 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6660 -2.1528 -8.2045 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3175 -2.2767 -6.5485 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1299 -1.7640 -5.7506 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5202 -1.5435 -7.4745 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8085 -0.0972 -6.1333 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2761 0.0657 -7.8093 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9016 0.9736 -7.0858 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5330 1.9747 -6.5405 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 0.7546 -4.2531 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1787 -0.0663 -4.9193 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2505 2.1518 -5.3118 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8394 2.9518 -4.6232 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5119 0.8613 -3.1222 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0484 1.6850 -2.4844 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6037 3.0234 -3.4076 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2040 2.6951 -1.7009 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6339 4.5098 -3.6549 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0835 4.0528 -1.9889 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7095 5.4303 -2.7280 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1738 5.0425 -1.0332 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1542 6.3619 -1.3552 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6270 6.8413 -2.9892 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0006 8.6108 -1.5031 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8983 7.6593 -0.3175 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3229 9.1425 -1.6164 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8143 7.4815 -2.0390 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9499 9.4049 -3.5675 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2104 7.7135 -4.0770 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2600 9.9370 -3.6974 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6320 9.3142 -5.2779 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8754 8.3928 -3.6880 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7171 7.0363 -3.8265 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2691 7.7857 -5.3288 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 1 0 29 30 2 0 29 31 1 0 29 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 35 37 1 0 35 38 1 0 26 39 1 0 39 40 1 0 40 41 2 0 40 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 52 53 1 0 53 54 1 0 54 55 1 0 55 56 1 0 56 57 1 0 57 58 1 0 58 59 1 0 59 60 1 0 60 61 1 0 61 62 1 0 62 63 1 0 63 64 1 0 1 65 1 0 1 66 1 0 1 67 1 0 2 68 1 0 2 69 1 0 3 70 1 0 3 71 1 0 4 72 1 0 4 73 1 0 5 74 1 0 5 75 1 0 6 76 1 0 6 77 1 0 7 78 1 0 7 79 1 0 8 80 1 0 8 81 1 0 9 82 1 0 10 83 1 0 11 84 1 0 11 85 1 0 12 86 1 0 12 87 1 0 13 88 1 0 13 89 1 0 14 90 1 0 14 91 1 0 15 92 1 0 15 93 1 0 16 94 1 0 16 95 1 0 17 96 1 0 17 97 1 0 18 98 1 0 18 99 1 0 19100 1 0 19101 1 0 20102 1 0 20103 1 0 21104 1 0 21105 1 0 25106 1 0 25107 1 0 26108 1 1 27109 1 0 27110 1 0 33111 1 0 33112 1 0 34113 1 0 34114 1 0 36115 1 0 36116 1 0 36117 1 0 37118 1 0 37119 1 0 37120 1 0 38121 1 0 38122 1 0 38123 1 0 42124 1 0 42125 1 0 43126 1 0 43127 1 0 44128 1 0 44129 1 0 45130 1 0 45131 1 0 46132 1 0 46133 1 0 47134 1 0 47135 1 0 48136 1 0 48137 1 0 49138 1 0 49139 1 0 50140 1 0 50141 1 0 51142 1 0 51143 1 0 52144 1 0 52145 1 0 53146 1 0 53147 1 0 54148 1 0 54149 1 0 55150 1 0 55151 1 0 56152 1 0 56153 1 0 57154 1 0 57155 1 0 58156 1 0 58157 1 0 59158 1 0 59159 1 0 60160 1 0 60161 1 0 61162 1 0 61163 1 0 62164 1 0 62165 1 0 63166 1 0 63167 1 0 64168 1 0 64169 1 0 64170 1 0 M CHG 2 31 -1 35 1 M END