HMDB0093778 RDKit 3D DG(17:0/16:0/0:0) 111110 0 0 0 0 0 0 0 0999 V2000 13.9511 4.6720 1.3617 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1771 4.2998 0.1139 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1733 2.7888 -0.0056 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3954 2.4310 -1.2542 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3391 0.9155 -1.4425 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5510 0.5505 -2.6608 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3841 -0.8914 -2.9230 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7759 -1.7778 -1.9344 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4102 -1.5773 -1.4221 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2546 -0.3180 -0.6696 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8679 -0.0907 -0.0704 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5079 -1.1596 0.9087 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1880 -0.8621 1.5376 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0876 -0.8158 0.5213 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7723 -0.4688 1.2306 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6753 -0.4660 0.1747 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3793 -0.0926 0.8548 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8487 0.9774 0.5209 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8025 -0.8713 1.7961 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3291 -0.7771 2.5419 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6270 -0.9764 1.8413 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8883 0.0764 0.8113 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2510 -0.0933 0.3995 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6870 -0.7880 2.8252 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6272 -1.7948 3.0527 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5189 -2.8275 2.3903 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6543 -1.5212 4.0614 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8895 -2.3120 3.9856 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7889 -2.0688 2.8190 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2815 -2.2872 1.4671 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2636 -2.0667 0.3689 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7754 -0.7475 0.0465 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5233 0.1203 0.9624 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7571 -0.4259 1.5428 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8802 -0.8828 0.7332 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7097 -0.0281 -0.1197 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0426 0.6730 -1.2258 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0461 1.4654 -2.0857 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0854 0.6029 -2.7076 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.0348 1.4355 -3.5351 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.3910 2.1791 -4.6571 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0223 4.5098 1.1658 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5719 4.0770 2.2294 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7754 5.7562 1.6106 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1145 4.6147 0.2325 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6550 4.6922 -0.7869 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1914 2.3647 -0.0035 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6360 2.4002 0.9137 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9362 2.8769 -2.1139 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3655 2.8026 -1.1317 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3859 0.5203 -1.6113 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0229 0.4780 -0.4995 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6914 1.1996 -2.8968 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2799 0.8871 -3.5276 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9193 -1.0001 -3.9504 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4411 -1.3011 -3.1042 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4948 -1.9318 -1.0668 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7781 -2.8270 -2.4063 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1065 -2.4238 -0.7285 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6271 -1.6539 -2.2351 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 0.5924 -1.2366 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9328 -0.2920 0.2431 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9251 0.8759 0.4711 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0999 -0.0441 -0.8541 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2904 -1.2817 1.7073 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4268 -2.1707 0.4079 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9136 -1.6800 2.2555 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2470 0.0676 2.1470 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1916 -0.0722 -0.2663 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0022 -1.8091 0.0493 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5413 -1.1516 2.0564 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8491 0.5915 1.5850 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -1.5247 -0.1407 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9025 0.2329 -0.6307 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2695 -1.4125 3.4799 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3446 0.2758 3.0158 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7045 -1.9706 1.3800 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3257 -0.1220 -0.1412 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7968 1.0584 1.2273 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3101 -1.0082 -0.0028 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9336 -0.4328 3.9671 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2036 -1.5895 5.0987 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6100 -3.4130 4.0239 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5040 -2.1820 4.9115 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2099 -1.0390 3.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7077 -2.7216 2.9430 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9522 -3.3566 1.3735 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4164 -1.5783 1.2308 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8284 -2.4849 -0.6225 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1174 -2.8359 0.5117 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8458 -0.1209 -0.2631 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3064 -0.7609 -0.9911 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8489 0.4857 1.7832 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7064 1.0924 0.4047 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1276 0.3921 2.2761 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4849 -1.2384 2.3106 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6153 -1.4309 1.4531 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5447 -1.8123 0.1122 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2347 0.7117 0.5752 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5659 -0.6868 -0.4878 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4375 -0.0036 -1.8367 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3539 1.4431 -0.7751 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5489 2.1655 -1.3851 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4425 1.9542 -2.8482 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.7185 0.0924 -1.9434 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6595 -0.2100 -3.3314 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.7643 0.7261 -3.9873 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.6305 2.1322 -2.9074 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.1163 2.9821 -4.9881 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4751 2.7353 -4.3993 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1667 1.5894 -5.5530 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 2 0 17 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 21 24 1 0 24 25 1 0 25 26 2 0 25 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 38 39 1 0 39 40 1 0 40 41 1 0 1 42 1 0 1 43 1 0 1 44 1 0 2 45 1 0 2 46 1 0 3 47 1 0 3 48 1 0 4 49 1 0 4 50 1 0 5 51 1 0 5 52 1 0 6 53 1 0 6 54 1 0 7 55 1 0 7 56 1 0 8 57 1 0 8 58 1 0 9 59 1 0 9 60 1 0 10 61 1 0 10 62 1 0 11 63 1 0 11 64 1 0 12 65 1 0 12 66 1 0 13 67 1 0 13 68 1 0 14 69 1 0 14 70 1 0 15 71 1 0 15 72 1 0 16 73 1 0 16 74 1 0 20 75 1 0 20 76 1 0 21 77 1 6 22 78 1 0 22 79 1 0 23 80 1 0 27 81 1 0 27 82 1 0 28 83 1 0 28 84 1 0 29 85 1 0 29 86 1 0 30 87 1 0 30 88 1 0 31 89 1 0 31 90 1 0 32 91 1 0 32 92 1 0 33 93 1 0 33 94 1 0 34 95 1 0 34 96 1 0 35 97 1 0 35 98 1 0 36 99 1 0 36100 1 0 37101 1 0 37102 1 0 38103 1 0 38104 1 0 39105 1 0 39106 1 0 40107 1 0 40108 1 0 41109 1 0 41110 1 0 41111 1 0 M END