HMDB0116261 RDKit 3D CDP-DG(i-18:0/a-15:0) 148149 0 0 0 0 0 0 0 0999 V2000 -0.4518 1.3316 3.3067 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7028 2.1590 3.2800 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9421 1.3554 3.5753 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1065 2.3513 3.5172 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1968 0.3140 2.5042 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4396 -0.4414 2.8763 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8090 -1.4863 1.8727 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7765 -2.5500 1.6622 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2825 -3.5521 0.6096 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5279 -2.8731 -0.6899 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2375 -2.2555 -1.2843 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6408 -1.5521 -2.5154 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6837 -0.7980 -3.3192 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5355 -1.4039 -3.9660 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4640 -1.9578 -3.1337 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3782 -1.9286 -1.9069 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5988 -2.6011 -3.8145 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7123 -3.2020 -3.2678 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9316 -2.3804 -3.7490 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7960 -1.0927 -3.1952 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9193 -0.9030 -1.8254 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1774 -1.9194 -1.0840 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7612 0.4403 -1.1989 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7930 1.4057 -1.6651 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5502 2.7702 -0.9886 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6866 2.6919 0.4702 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4694 3.8613 1.3383 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1254 4.4405 1.5081 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4437 4.9881 0.3082 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0696 5.5566 0.7183 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6484 6.1784 -0.4905 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7644 5.1546 -1.5496 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5828 5.4233 -2.7443 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3485 6.6452 -3.5538 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6912 7.9521 -2.9458 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3752 9.0825 -3.9226 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7620 10.4066 -3.2648 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9931 10.6051 -1.9918 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2620 10.4457 -3.0051 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8864 -4.6426 -3.7043 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0363 -5.1416 -3.1070 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3512 -6.7291 -3.5972 P 0 0 0 0 0 5 0 0 0 0 0 0 2.2104 -7.2192 -4.4524 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7529 -6.6438 -4.5796 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6942 -7.7738 -2.3469 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6549 -7.0580 -1.1480 P 0 0 0 0 0 5 0 0 0 0 0 0 4.8298 -5.5944 -1.3671 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1750 -7.7960 -1.1399 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8719 -7.3893 0.3316 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8161 -6.2159 1.0887 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0908 -6.4798 2.3962 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0054 -5.3283 3.1670 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8469 -5.5710 3.9179 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5685 -4.6128 4.8852 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5427 -4.1930 5.7240 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3180 -3.2437 6.6992 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0491 -2.6932 6.8328 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8044 -1.7163 7.8393 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1066 -3.1250 5.9933 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3644 -4.0550 5.0524 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5548 -4.4034 4.3133 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -5.8972 2.8755 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6745 -4.9219 1.9089 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6795 -6.9810 2.1383 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4263 -6.9537 0.7820 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5130 0.6853 4.2211 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4007 2.0323 3.4727 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3848 0.7451 2.3896 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6383 3.0077 3.9759 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8173 2.6150 2.2494 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9021 0.9477 4.5836 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7354 3.3134 3.8824 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4332 2.4629 2.4432 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9669 1.9688 4.1002 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4611 0.9079 1.5811 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3226 -0.3079 2.3104 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3614 -0.9121 3.8983 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2683 0.3155 2.9247 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7660 -1.9912 2.1558 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0397 -1.0146 0.8757 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6787 -3.1335 2.6196 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7872 -2.1837 1.3756 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6301 -4.4273 0.5240 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2507 -3.9284 1.0310 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3401 -2.1616 -0.7031 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8085 -3.6648 -1.4524 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7984 -1.5940 -0.5479 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5496 -3.1214 -1.4737 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4884 -0.8591 -2.2282 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2068 -2.3250 -3.1573 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3540 0.0914 -2.6640 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3023 -0.2718 -4.1359 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0356 -0.6852 -4.7031 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8434 -2.2537 -4.6788 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6544 -3.1777 -2.1695 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9366 -2.3492 -4.8588 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8727 -2.8820 -3.4441 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7697 0.8226 -1.5449 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7368 0.2596 -0.1067 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8173 1.0537 -1.5226 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6150 1.5832 -2.7570 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6323 3.1400 -1.4380 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3622 3.4395 -1.4360 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9994 1.8800 0.8968 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7326 2.2701 0.6721 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2061 4.7001 1.0254 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8626 3.6114 2.3755 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4684 3.6311 1.9988 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1256 5.2164 2.3597 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0389 5.7006 -0.2235 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1606 4.1404 -0.3850 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1907 6.2791 1.5371 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5305 4.7004 1.0633 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1068 6.9782 -0.8160 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5730 6.6254 -0.1332 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2774 4.9182 -1.9458 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0862 4.1549 -1.1223 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5266 4.5412 -3.4737 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6987 5.4399 -2.4821 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2549 6.6268 -3.8746 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9345 6.5051 -4.5073 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8202 7.9475 -2.8153 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2667 8.1125 -1.9774 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3029 9.1030 -4.1690 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9765 8.9831 -4.8418 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4676 11.1939 -3.9817 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9454 11.6624 -1.6735 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4567 10.0014 -1.1548 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0434 10.2622 -2.1254 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5518 11.4728 -2.6775 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8135 10.2284 -3.9660 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5283 9.7414 -2.2092 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9958 -5.1823 -3.3199 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9835 -4.7148 -4.8107 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7535 -5.8267 -5.1346 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4909 -7.7790 -2.1026 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8753 -5.9806 1.3569 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3168 -5.4242 0.5264 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6203 -7.2609 2.9674 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0793 -6.5460 4.4522 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5629 -4.5765 5.6827 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0936 -2.9041 7.3744 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1290 -1.3261 7.9941 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5829 -1.3814 8.4432 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0775 -6.3612 3.2375 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2562 -4.9787 1.5693 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4998 -7.9666 2.5676 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1782 -6.0579 0.4333 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 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 21 23 1 0 23 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 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 37 39 1 0 18 40 1 0 40 41 1 0 41 42 1 0 42 43 2 0 42 44 1 0 42 45 1 0 45 46 1 0 46 47 2 0 46 48 1 0 46 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 2 0 56 57 1 0 57 58 1 0 57 59 2 0 59 60 1 0 60 61 2 0 53 62 1 0 62 63 1 0 62 64 1 0 64 65 1 0 64 51 1 0 60 54 1 0 1 66 1 0 1 67 1 0 1 68 1 0 2 69 1 0 2 70 1 0 3 71 1 0 4 72 1 0 4 73 1 0 4 74 1 0 5 75 1 0 5 76 1 0 6 77 1 0 6 78 1 0 7 79 1 0 7 80 1 0 8 81 1 0 8 82 1 0 9 83 1 0 9 84 1 0 10 85 1 0 10 86 1 0 11 87 1 0 11 88 1 0 12 89 1 0 12 90 1 0 13 91 1 0 13 92 1 0 14 93 1 0 14 94 1 0 18 95 1 1 19 96 1 0 19 97 1 0 23 98 1 0 23 99 1 0 24100 1 0 24101 1 0 25102 1 0 25103 1 0 26104 1 0 26105 1 0 27106 1 0 27107 1 0 28108 1 0 28109 1 0 29110 1 0 29111 1 0 30112 1 0 30113 1 0 31114 1 0 31115 1 0 32116 1 0 32117 1 0 33118 1 0 33119 1 0 34120 1 0 34121 1 0 35122 1 0 35123 1 0 36124 1 0 36125 1 0 37126 1 0 38127 1 0 38128 1 0 38129 1 0 39130 1 0 39131 1 0 39132 1 0 40133 1 0 40134 1 0 44135 1 0 48136 1 0 50137 1 0 50138 1 0 51139 1 1 53140 1 1 55141 1 0 56142 1 0 58143 1 0 58144 1 0 62145 1 0 63146 1 0 64147 1 1 65148 1 0 M END