HMDB0094142 RDKit 3D DG(20:0/0:0/i-13:0) 111110 0 0 0 0 0 0 0 0999 V2000 11.8039 0.1757 3.3929 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0808 0.0453 2.6349 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1982 0.7451 1.3465 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3126 0.3672 0.2365 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8533 0.5490 0.4900 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9967 0.2185 -0.7292 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1177 -1.1749 -1.2137 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7722 -2.2523 -0.2672 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4570 -2.3064 0.3703 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2158 -2.4137 -0.4084 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8423 -1.3164 -1.3273 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5142 -1.6083 -2.0229 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3726 -1.7725 -1.0757 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1572 -0.5584 -0.2218 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8616 0.6914 -0.9711 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6097 0.5650 -1.7842 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3936 1.8754 -2.5199 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2458 3.0544 -1.6250 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0983 3.0271 -0.6824 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2295 2.9765 -1.3212 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3025 2.8806 -2.5641 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3661 3.0388 -0.5466 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6540 2.9954 -1.1057 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8834 1.6538 -1.7616 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8089 0.7086 -0.7631 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1405 1.6288 -2.5741 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3157 1.8806 -1.9014 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8509 1.1590 -0.8818 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2868 0.1526 -0.4431 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1539 1.6306 -0.3103 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6791 0.8103 0.7974 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9609 -0.6180 0.5272 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9677 -0.8342 -0.5893 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2589 -2.2528 -0.8358 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9433 -3.0878 0.1648 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3584 -2.8689 0.4758 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9133 -1.6364 1.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4591 -1.1726 2.3597 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1364 0.1051 2.8053 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8814 1.2488 1.8484 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.6131 -0.0353 2.9922 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1999 1.0405 3.1091 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1045 0.3072 4.4974 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1843 -0.7659 3.4131 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2207 -1.0752 2.4771 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9207 0.3863 3.3039 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0591 1.8542 1.5519 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2730 0.6782 0.9744 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6208 0.8125 -0.7473 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4585 -0.7489 0.0732 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5759 -0.2133 1.2855 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6177 1.5608 0.8621 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9580 0.5787 -0.6072 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4231 0.8775 -1.5445 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7393 -1.2592 -2.2429 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2599 -1.3128 -1.3955 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6040 -2.3693 0.5089 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8955 -3.2335 -0.8465 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2948 -1.4720 1.1196 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4623 -3.2179 1.0685 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3762 -2.5308 0.3545 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2002 -3.4195 -0.9423 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5377 -1.0819 -2.1232 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7465 -0.3598 -0.7266 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3319 -0.7946 -2.7616 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6690 -2.5703 -2.5637 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4503 -1.8959 -1.7005 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5429 -2.6420 -0.4286 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2717 -0.7767 0.4270 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0155 -0.3906 0.4772 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6902 1.0080 -1.6451 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7705 1.5209 -0.2317 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7458 0.2262 -1.2172 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7944 -0.1924 -2.5984 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3287 2.0314 -3.1271 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5823 1.7794 -3.2371 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1001 3.9503 -2.2890 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2170 3.2767 -1.1055 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1183 3.9539 -0.0469 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1772 2.1648 0.0332 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3966 3.1716 -0.2871 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7244 3.8286 -1.8432 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0338 1.4180 -2.4653 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9034 0.3614 -0.6696 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1802 0.6145 -3.0984 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0427 2.3370 -3.4475 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9093 2.6487 0.1154 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8977 1.8524 -1.1137 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5726 1.3418 1.2149 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9312 0.8580 1.6332 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3410 -1.1036 1.4329 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0058 -1.1674 0.2965 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4339 -0.4594 -1.5299 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7771 -0.1350 -0.4461 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2624 -2.7382 -1.1374 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8084 -2.2925 -1.8410 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3135 -3.1994 1.1132 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8787 -4.1601 -0.2395 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9172 -3.0388 -0.5260 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7223 -3.7926 1.0513 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8377 -0.8108 0.2621 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0559 -1.7971 1.0328 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6685 -1.9144 3.1734 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3834 -0.9883 2.3832 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7154 0.4352 3.7894 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7873 2.2198 2.4166 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7623 1.3962 1.1875 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9507 1.1249 1.2820 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.0394 1.0124 2.9829 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.8748 -0.4169 4.0177 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.1510 -0.5652 2.2019 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 1 0 19 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 24 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 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 39 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 17 75 1 0 17 76 1 0 18 77 1 0 18 78 1 0 19 79 1 0 19 80 1 0 23 81 1 0 23 82 1 0 24 83 1 6 25 84 1 0 26 85 1 0 26 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 40106 1 0 40107 1 0 40108 1 0 41109 1 0 41110 1 0 41111 1 0 M END