HMDB0093188 RDKit 3D DG(a-13:0/0:0/14:0) 93 92 0 0 0 0 0 0 0 0999 V2000 -12.7775 -1.2698 -0.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8266 -0.5336 -0.9890 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2494 0.7099 -0.3635 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4762 0.4099 0.9002 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3193 -0.5291 0.6382 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3417 0.0721 -0.3678 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2332 -0.9068 -0.5797 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4419 -1.2715 0.6066 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7665 -0.2522 1.3951 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7318 0.6285 0.8033 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1390 1.5966 -0.2280 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0674 2.4845 -0.7789 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9331 1.8672 -1.4988 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0843 0.9345 -0.7386 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8739 -0.2077 -1.2094 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5347 1.2919 0.4475 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7154 0.6571 1.3316 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6901 0.4494 0.8957 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3546 1.6629 0.5867 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8726 -0.5670 -0.1497 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2306 -0.9750 -0.3157 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9772 -1.5954 0.6543 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4487 -1.8325 1.7642 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4148 -1.9875 0.3893 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2637 -0.9416 1.0621 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0201 0.4466 0.5250 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3110 0.5804 -0.9262 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7453 0.2537 -1.2954 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6633 1.1917 -0.5679 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0850 0.9007 -0.9414 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4359 -0.5049 -0.5601 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8778 -0.8251 -0.9110 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2061 -2.2470 -0.5173 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8526 0.1494 -0.3124 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7851 0.1874 1.1876 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2658 -0.6017 0.6265 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5684 -1.7390 -0.7469 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3068 -2.1338 0.4329 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0002 -1.1786 -1.3584 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3842 -0.2031 -1.8960 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0929 1.3731 -0.0810 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6375 1.2179 -1.1072 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1259 -0.0361 1.6589 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0803 1.3697 1.2847 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7668 -0.6263 1.5965 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6330 -1.4975 0.2484 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8982 0.1738 -1.3141 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9827 1.0564 -0.0412 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6255 -0.6957 -1.4536 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7780 -1.8871 -0.9083 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6233 -1.9787 0.2186 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0377 -1.9934 1.2668 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2771 -0.7965 2.2884 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5072 0.4138 1.9558 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2171 1.2272 1.6308 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9082 -0.0612 0.4737 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8502 2.3312 0.3154 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7991 1.2194 -1.0352 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6190 3.0170 0.1246 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5680 3.2947 -1.3664 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2699 1.3787 -2.4669 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2785 2.7185 -1.8801 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1741 -0.3501 1.6563 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6590 1.2396 2.3032 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3146 0.1252 1.8319 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7606 2.2897 0.1231 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2295 -1.4495 -0.1158 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6691 -0.0523 -1.1469 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6012 -2.9464 0.8987 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5666 -2.0298 -0.7108 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3406 -1.2079 1.0656 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9558 -0.9243 2.1338 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6220 1.1557 1.1041 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9554 0.7160 0.6992 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6675 -0.0131 -1.5821 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1165 1.6560 -1.1991 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8946 0.2746 -2.3926 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9202 -0.7981 -0.9843 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3794 2.2558 -0.7835 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5334 1.0261 0.5305 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7579 1.6421 -0.4644 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1409 0.9706 -2.0628 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8364 -1.2414 -1.1450 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2026 -0.6594 0.4986 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9374 -0.7865 -2.0187 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9406 -2.2968 0.3197 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5460 -2.8654 -1.3762 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2799 -2.7197 -0.1364 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7009 1.1561 -0.7096 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8713 -0.2512 -0.5640 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5862 -0.7953 1.6523 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7968 0.5077 1.5579 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0887 0.9816 1.5429 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 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 18 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 1 0 30 31 1 0 31 32 1 0 32 33 1 0 32 34 1 0 34 35 1 0 1 36 1 0 1 37 1 0 1 38 1 0 2 39 1 0 2 40 1 0 3 41 1 0 3 42 1 0 4 43 1 0 4 44 1 0 5 45 1 0 5 46 1 0 6 47 1 0 6 48 1 0 7 49 1 0 7 50 1 0 8 51 1 0 8 52 1 0 9 53 1 0 9 54 1 0 10 55 1 0 10 56 1 0 11 57 1 0 11 58 1 0 12 59 1 0 12 60 1 0 13 61 1 0 13 62 1 0 17 63 1 0 17 64 1 0 18 65 1 1 19 66 1 0 20 67 1 0 20 68 1 0 24 69 1 0 24 70 1 0 25 71 1 0 25 72 1 0 26 73 1 0 26 74 1 0 27 75 1 0 27 76 1 0 28 77 1 0 28 78 1 0 29 79 1 0 29 80 1 0 30 81 1 0 30 82 1 0 31 83 1 0 31 84 1 0 32 85 1 0 33 86 1 0 33 87 1 0 33 88 1 0 34 89 1 0 34 90 1 0 35 91 1 0 35 92 1 0 35 93 1 0 M END