HMDB0006996 RDKit 3D CDP-DG(18:1(9Z)/18:0) 155156 0 0 0 0 0 0 0 0999 V2000 -6.2734 6.2905 0.9773 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3562 5.1847 1.4093 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0774 4.2323 0.2355 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1575 3.1307 0.6896 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8477 2.1573 -0.4010 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1464 2.8701 -1.5483 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8372 1.8847 -2.6467 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2213 2.5450 -3.8160 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9342 3.1565 -3.6088 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6190 4.4465 -3.7441 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6261 5.4228 -4.1235 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7147 6.6130 -3.2456 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8238 6.4580 -1.7918 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6123 5.9277 -1.0820 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7720 5.9258 0.4459 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5566 5.5236 1.0308 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0278 4.1642 0.6749 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1973 3.0786 1.1989 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7035 3.3206 2.0127 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3812 1.7415 0.8115 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4550 0.7437 1.3791 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2120 -0.5857 0.6777 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3672 -1.4955 0.8927 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4573 -2.6041 0.1027 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8482 -3.5171 0.4986 P 0 0 0 0 0 5 0 0 0 0 0 0 -2.9028 -3.5366 2.0173 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1798 -2.6406 -0.0545 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7806 -5.0805 -0.1239 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3264 -5.6129 -0.4468 P 0 0 0 0 0 5 0 0 0 0 0 0 -5.2531 -4.4387 -0.5588 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8320 -6.5654 0.8788 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3941 -6.5974 -1.8186 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3819 -7.5553 -1.7951 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4163 -8.4352 -3.0349 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2593 -7.7414 -4.1779 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1336 -8.1438 -4.8240 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4866 -7.0633 -5.5561 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3890 -5.8607 -4.9900 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7674 -4.8456 -5.7102 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2653 -5.0761 -6.9757 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3646 -4.0328 -7.6993 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3978 -6.3134 -7.4863 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0076 -7.3116 -6.7819 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1115 -8.4555 -7.2972 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2320 -8.7377 -3.7934 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6070 -7.7897 -3.0066 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2788 -9.4188 -2.8933 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8522 -9.4678 -1.5888 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0500 -1.1032 0.8541 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1308 -1.1013 0.0231 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0007 -0.4993 -1.0872 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4071 -1.7852 0.4042 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5081 -1.3216 -0.4794 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8319 0.1581 -0.1639 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8652 0.6769 -1.0928 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4572 1.9842 -0.7661 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6335 3.1680 -0.5018 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8216 3.1590 0.7592 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7383 3.0042 1.9729 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9822 2.9434 3.2713 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0485 1.7530 3.3031 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3494 1.6880 4.6646 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4421 0.4679 4.6528 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7203 0.2434 5.9358 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8100 1.3358 6.3845 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3205 1.6494 5.4647 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2222 0.4406 5.2503 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3547 0.8331 4.3337 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9371 6.6740 -0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3117 5.8987 0.8728 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2963 7.0872 1.7509 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7703 4.6081 2.2566 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3685 5.6091 1.6949 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0513 3.8660 -0.1289 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6245 4.8164 -0.5872 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2591 3.6009 1.1357 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6820 2.6221 1.5372 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8424 1.7590 -0.7534 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2878 1.2678 -0.0998 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8198 3.6249 -1.9859 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2354 3.3336 -1.1515 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7966 1.3604 -2.9215 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1661 1.0671 -2.2871 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9766 3.2024 -4.3484 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0353 1.6863 -4.5798 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1026 2.4867 -3.3032 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4179 4.7396 -3.5751 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4361 5.7822 -5.1909 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6834 5.0164 -4.1761 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5732 7.2546 -3.6588 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8225 7.2853 -3.5302 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1180 7.4426 -1.3350 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6602 5.7581 -1.5268 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4082 4.8694 -1.4034 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2520 6.5756 -1.3250 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5484 5.1877 0.7091 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0857 6.9205 0.7745 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3009 6.2962 0.6733 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5557 5.6814 2.1496 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1819 4.0961 -0.4341 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0685 4.0224 1.0934 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2090 0.6235 2.4755 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5002 1.0009 1.3360 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2295 -0.2464 -0.4315 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3087 -0.8953 0.7151 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3637 -1.8168 1.9726 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8916 -2.0328 -0.7771 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4700 -6.0557 1.4355 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3843 -7.1174 -1.6447 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5887 -8.2185 -0.9295 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3886 -9.0075 -3.0430 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4077 -8.9787 -5.5206 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7952 -5.7242 -3.9990 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6780 -3.8582 -5.2671 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1764 -4.2806 -8.3034 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0765 -3.0374 -7.6719 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5344 -9.4912 -4.1862 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2820 -8.0182 -2.6941 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5263 -10.4119 -3.3231 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0943 -10.3222 -1.1515 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2692 -2.8896 0.2590 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6227 -1.5599 1.4775 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2297 -1.3942 -1.5510 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4524 -1.8758 -0.3601 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0624 0.2592 0.8893 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8279 0.6666 -0.3627 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4772 0.6461 -2.1658 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7343 -0.0635 -1.1664 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1796 2.2761 -1.6168 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2099 1.8309 0.0851 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2468 4.1070 -0.5519 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8830 3.2816 -1.3471 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3935 4.2271 0.8132 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0345 2.4423 0.7784 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3396 2.0636 1.8714 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4859 3.8193 2.0242 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6355 2.9423 4.1439 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3675 3.8853 3.3312 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5967 0.8087 3.1733 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2313 1.8696 2.5490 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7393 2.5989 4.8189 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1186 1.5586 5.4518 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8029 0.4657 3.7585 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1415 -0.3986 4.5239 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4846 0.0988 6.7337 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1274 -0.7143 5.8075 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 1.0018 7.3550 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4070 2.2419 6.6272 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9229 2.4638 5.9440 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0431 1.9636 4.4654 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6049 -0.3516 4.7451 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5913 -0.0016 6.1773 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4753 0.0361 3.5764 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0547 1.7491 3.7808 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3260 0.9380 4.8566 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 2 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 25 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 36 37 1 0 37 38 1 0 38 39 2 0 39 40 1 0 40 41 1 0 40 42 2 0 42 43 1 0 43 44 2 0 36 45 1 0 45 46 1 0 45 47 1 0 47 48 1 0 22 49 1 0 49 50 1 0 50 51 2 0 50 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 64 65 1 0 65 66 1 0 66 67 1 0 67 68 1 0 47 34 1 0 43 37 1 0 1 69 1 0 1 70 1 0 1 71 1 0 2 72 1 0 2 73 1 0 3 74 1 0 3 75 1 0 4 76 1 0 4 77 1 0 5 78 1 0 5 79 1 0 6 80 1 0 6 81 1 0 7 82 1 0 7 83 1 0 8 84 1 0 8 85 1 0 9 86 1 0 10 87 1 0 11 88 1 0 11 89 1 0 12 90 1 0 12 91 1 0 13 92 1 0 13 93 1 0 14 94 1 0 14 95 1 0 15 96 1 0 15 97 1 0 16 98 1 0 16 99 1 0 17100 1 0 17101 1 0 21102 1 0 21103 1 0 22104 1 6 23105 1 0 23106 1 0 27107 1 0 31108 1 0 33109 1 0 33110 1 0 34111 1 6 36112 1 6 38113 1 0 39114 1 0 41115 1 0 41116 1 0 45117 1 0 46118 1 0 47119 1 6 48120 1 0 52121 1 0 52122 1 0 53123 1 0 53124 1 0 54125 1 0 54126 1 0 55127 1 0 55128 1 0 56129 1 0 56130 1 0 57131 1 0 57132 1 0 58133 1 0 58134 1 0 59135 1 0 59136 1 0 60137 1 0 60138 1 0 61139 1 0 61140 1 0 62141 1 0 62142 1 0 63143 1 0 63144 1 0 64145 1 0 64146 1 0 65147 1 0 65148 1 0 66149 1 0 66150 1 0 67151 1 0 67152 1 0 68153 1 0 68154 1 0 68155 1 0 M END