HMDB0297335 RDKit 3D DG(a-13:0/PGJ2/0:0) 103103 0 0 0 0 0 0 0 0999 V2000 12.2647 0.2709 -2.1625 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2232 -1.1105 -1.6119 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4529 -1.2679 -0.1475 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4845 -0.6534 0.7768 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3270 0.8193 0.6827 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3201 1.3104 1.7303 C 0 0 2 0 0 0 0 0 0 0 0 0 10.7078 1.0273 3.0159 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0283 0.6062 1.3853 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1763 0.2288 2.3288 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9141 -0.4575 2.0319 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7895 -1.7639 2.7228 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7326 -2.5079 3.0417 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3625 -1.9597 2.9296 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7328 -0.7946 2.8062 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6890 0.2938 2.5040 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2405 1.1566 1.3368 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0617 1.9506 1.6197 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9407 1.8464 0.9510 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7568 0.9114 -0.1574 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4393 1.5659 -1.4594 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2100 2.3857 -1.5167 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0392 1.6683 -1.2713 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1134 2.3341 -1.3034 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0864 0.3357 -1.0167 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2742 -0.4026 -0.7839 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5239 -1.4733 -1.7908 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6355 -0.9182 -3.0568 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3913 -0.9253 0.6232 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5735 -1.6655 0.7413 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8649 -1.2266 0.5530 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0085 -0.0192 0.2433 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0355 -2.1616 0.7124 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2614 -1.4578 0.1926 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0919 -1.1788 -1.2705 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2563 -0.4714 -1.9043 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4871 -1.3067 -1.7667 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6728 -0.6224 -2.4138 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9959 0.7097 -1.8290 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3406 0.6962 -0.3740 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5570 -0.1815 -0.1288 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7141 0.3835 -0.9273 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9443 -0.0946 1.3340 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2825 1.3186 1.7334 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2679 0.6291 -2.5208 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8464 0.1841 -3.1497 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7919 0.9850 -1.5263 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1911 -1.5196 -1.8461 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9731 -1.7806 -2.1177 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5210 -0.9429 0.0890 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4344 -2.3955 0.0343 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4826 -1.1281 0.5745 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7020 -0.9666 1.8476 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2444 1.4143 0.7425 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8169 1.0678 -0.2873 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2299 2.4007 1.5930 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6796 1.8263 3.6279 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7544 0.3851 0.3528 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4396 0.4444 3.3545 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7743 -0.6648 0.9460 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9177 -2.9350 3.1502 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6578 -0.7140 2.9228 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9245 0.9098 3.3881 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2594 0.5477 0.4490 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1113 1.8858 1.2023 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1334 2.6770 2.4493 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0597 2.4851 1.2094 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5708 0.1921 -0.3396 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8764 0.2715 0.1171 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3048 0.7244 -2.2037 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2838 2.1621 -1.8678 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1372 2.7833 -2.5737 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2825 3.3244 -0.9038 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0996 0.3651 -0.8884 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7214 -2.2383 -1.7704 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4767 -1.9795 -1.5269 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5130 -0.4672 -3.1564 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5388 -1.6327 0.7734 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3644 -0.1089 1.3729 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1626 -2.3196 1.8035 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8505 -3.1161 0.1873 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2746 -0.4477 0.6943 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1918 -1.9645 0.4420 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0057 -2.1610 -1.8452 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1783 -0.6349 -1.5501 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0371 -0.3676 -2.9819 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3463 0.5150 -1.4035 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7862 -1.5331 -0.7311 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3305 -2.2593 -2.2890 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4331 -0.4725 -3.4821 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5194 -1.3351 -2.3829 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8444 1.1367 -2.3859 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1202 1.3736 -1.9799 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5180 0.2961 0.2425 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6001 1.7333 -0.0810 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3558 -1.2221 -0.4012 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.6449 0.1221 -0.3785 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6382 1.4610 -1.1045 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7570 -0.0949 -1.9442 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8200 -0.7751 1.4657 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1386 -0.4737 1.9866 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5761 1.9510 0.8679 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1321 1.3078 2.4229 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3977 1.8176 2.2064 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 6 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 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 25 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 30 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 40 42 1 0 42 43 1 0 15 10 1 0 1 44 1 0 1 45 1 0 1 46 1 0 2 47 1 0 2 48 1 0 3 49 1 0 3 50 1 0 4 51 1 0 4 52 1 0 5 53 1 0 5 54 1 0 6 55 1 1 7 56 1 0 8 57 1 0 9 58 1 0 10 59 1 6 13 60 1 0 14 61 1 0 15 62 1 1 16 63 1 0 16 64 1 0 17 65 1 0 18 66 1 0 19 67 1 0 19 68 1 0 20 69 1 0 20 70 1 0 21 71 1 0 21 72 1 0 25 73 1 1 26 74 1 0 26 75 1 0 27 76 1 0 28 77 1 0 28 78 1 0 32 79 1 0 32 80 1 0 33 81 1 0 33 82 1 0 34 83 1 0 34 84 1 0 35 85 1 0 35 86 1 0 36 87 1 0 36 88 1 0 37 89 1 0 37 90 1 0 38 91 1 0 38 92 1 0 39 93 1 0 39 94 1 0 40 95 1 0 41 96 1 0 41 97 1 0 41 98 1 0 42 99 1 0 42100 1 0 43101 1 0 43102 1 0 43103 1 0 M END