HMDB0093913 RDKit 3D DG(18:0/0:0/a-13:0) 105104 0 0 0 0 0 0 0 0999 V2000 -11.4075 -0.3013 -2.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3650 0.7651 -1.7240 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.3595 0.4586 -0.6880 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9908 0.2315 0.6918 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1864 -0.8156 1.2652 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7662 -1.0616 0.9964 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9164 0.1627 1.2779 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4466 -0.1267 0.9759 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6778 1.1157 1.2827 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1824 0.9420 1.0105 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9084 0.6169 -0.4049 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4947 0.3888 -0.7214 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4727 1.4228 -0.5651 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1497 2.0370 0.7133 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7702 1.2690 1.8992 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5774 0.3882 1.9070 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6472 -0.7657 0.9740 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3911 -1.5810 1.1272 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4720 -1.2091 1.9305 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2221 -2.7215 0.3791 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8835 -3.5723 0.4254 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1529 -2.8561 0.0478 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1747 -3.8388 0.1376 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0261 -2.4039 -1.4050 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2772 -1.9055 -1.8086 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9494 -0.8513 -1.2625 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4308 -0.2334 -0.3030 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2823 -0.3948 -1.7544 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7752 0.7725 -0.9254 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1270 1.2546 -1.3995 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1755 0.1730 -1.3169 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3786 -0.3439 0.0951 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4245 -1.4162 0.0936 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7699 -0.9786 -0.3987 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3739 0.1347 0.4305 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7198 0.5029 -0.1450 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6355 0.9835 -1.5751 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4599 1.5095 0.6811 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7259 2.8041 0.8364 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4091 -0.0792 -1.6628 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7705 -1.2968 -1.7484 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2657 -0.3377 -3.2013 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9140 1.0724 -2.6809 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7601 1.6919 -1.4480 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.9664 -0.4703 -1.0250 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.2050 1.2545 -0.7484 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.0092 0.2632 1.3103 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6161 1.2804 1.0699 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3242 -0.7960 2.4308 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7284 -1.8206 1.0665 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4665 -1.5749 0.1015 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4224 -1.8051 1.8457 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2461 1.0456 0.7258 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9716 0.3492 2.3697 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1647 -0.9620 1.6650 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4013 -0.4307 -0.0932 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0978 1.9520 0.6948 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8361 1.3557 2.3532 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7371 1.8897 1.2935 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8698 0.0830 1.6438 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4452 -0.3687 -0.6092 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4236 1.3177 -1.1202 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2026 -0.6035 -0.2612 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4708 0.1035 -1.8428 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8766 2.3282 -1.2071 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5303 1.2325 -1.1661 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7914 2.9190 1.0166 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1655 2.6590 0.4753 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6182 0.6289 2.2993 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5930 2.0119 2.7654 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6232 0.9775 1.7835 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5451 -0.0694 2.9529 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8097 -0.5072 -0.0705 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4786 -1.4273 1.3657 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9806 -4.0904 1.4125 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7300 -4.3546 -0.3589 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4403 -2.0452 0.7154 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0260 -3.4581 0.4067 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6905 -3.2567 -2.0184 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2515 -1.6188 -1.5059 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2530 -0.1601 -2.8273 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0455 -1.2057 -1.6315 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7769 0.5493 0.1444 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0668 1.6099 -1.0932 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4485 2.0660 -0.7396 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0975 1.6182 -2.4261 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9994 -0.6622 -2.0234 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1389 0.6330 -1.6295 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4666 -0.7509 0.5319 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7305 0.4628 0.7694 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5549 -1.8845 1.0810 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0769 -2.2182 -0.6077 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7828 -0.7233 -1.4717 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4459 -1.8720 -0.2980 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5675 -0.2185 1.4666 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6889 0.9891 0.5024 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3260 -0.4465 -0.1375 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4766 1.7145 -1.7485 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7187 1.5581 -1.7863 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8096 0.1680 -2.2916 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4687 1.6337 0.2052 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6841 1.1215 1.7092 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0237 2.9945 -0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2107 2.8312 1.8180 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4957 3.6225 0.7788 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 1 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 22 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 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 36 38 1 0 38 39 1 0 1 40 1 0 1 41 1 0 1 42 1 0 2 43 1 0 2 44 1 0 3 45 1 0 3 46 1 0 4 47 1 0 4 48 1 0 5 49 1 0 5 50 1 0 6 51 1 0 6 52 1 0 7 53 1 0 7 54 1 0 8 55 1 0 8 56 1 0 9 57 1 0 9 58 1 0 10 59 1 0 10 60 1 0 11 61 1 0 11 62 1 0 12 63 1 0 12 64 1 0 13 65 1 0 13 66 1 0 14 67 1 0 14 68 1 0 15 69 1 0 15 70 1 0 16 71 1 0 16 72 1 0 17 73 1 0 17 74 1 0 21 75 1 0 21 76 1 0 22 77 1 1 23 78 1 0 24 79 1 0 24 80 1 0 28 81 1 0 28 82 1 0 29 83 1 0 29 84 1 0 30 85 1 0 30 86 1 0 31 87 1 0 31 88 1 0 32 89 1 0 32 90 1 0 33 91 1 0 33 92 1 0 34 93 1 0 34 94 1 0 35 95 1 0 35 96 1 0 36 97 1 0 37 98 1 0 37 99 1 0 37100 1 0 38101 1 0 38102 1 0 39103 1 0 39104 1 0 39105 1 0 M END