HMDB0072130 RDKit 3D TG(10:0/a-21:0/i-20:0)[rac] 164163 0 0 0 0 0 0 0 0999 V2000 9.0035 -0.9001 3.8252 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8243 -2.0176 3.2622 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3746 -1.8301 1.9033 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4011 -1.7472 0.7960 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4049 -0.6410 0.8663 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5273 -0.6738 -0.4224 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4971 0.4203 -0.3479 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6262 0.4241 -1.6107 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6020 1.5284 -1.4851 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7202 1.6285 -2.6934 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 0.7697 -3.5887 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7912 2.6184 -2.8242 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9116 2.8501 -3.8629 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8708 1.8240 -4.1353 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1379 2.3707 -5.1690 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5193 3.6877 -4.7336 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2523 3.8879 -3.5667 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5755 2.8125 -2.9657 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6184 5.2395 -3.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2078 5.1050 -1.6727 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2496 4.5241 -0.6686 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0594 5.3188 -0.4044 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0762 6.5970 0.3218 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3699 6.6300 1.7483 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5838 6.3450 2.4742 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7734 7.1902 2.4075 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6209 7.4169 1.2649 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4584 6.3185 0.7180 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4755 5.7740 1.7172 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2554 4.7187 0.9209 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2860 4.0289 1.7478 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7072 3.2679 2.9094 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7369 2.1850 2.4132 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4262 1.2186 1.5098 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5607 0.1257 0.9727 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9319 -0.7629 1.9937 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4934 0.6518 0.0283 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2943 0.5469 -4.4811 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9800 -0.6032 -3.7488 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2792 -0.4486 -2.7315 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5002 -1.9013 -4.2338 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2366 -1.8235 -5.5114 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7574 -3.1725 -5.9021 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6909 -4.2244 -6.1082 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2499 -5.5394 -6.4838 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0991 -6.3066 -5.5694 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5530 -6.9065 -4.3497 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9484 -6.1392 -3.2579 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8273 -5.1661 -2.5254 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9995 -4.4716 -1.4505 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4794 -5.4080 -0.4100 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6589 -4.5638 0.5643 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1092 -5.3875 1.6860 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7413 -4.5292 2.5793 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2962 -5.3452 3.7446 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2131 -4.5567 4.6055 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4725 -4.0361 4.0203 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1323 -3.2145 5.1852 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4955 -5.0266 3.5859 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0436 -5.9593 2.5182 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9421 -1.1899 3.9429 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1350 0.0669 3.3026 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3186 -0.6911 4.9083 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6403 -2.2264 4.0256 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2243 -2.9930 3.3123 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1106 -2.6695 1.7377 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0211 -0.8944 1.8605 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9483 -1.7428 -0.1935 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8680 -2.7553 0.7557 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7167 -0.8169 1.7191 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8452 0.3592 0.9652 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1195 -1.6846 -0.5253 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2609 -0.4757 -1.2394 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9982 1.3954 -0.2359 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8762 0.2636 0.5515 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1597 -0.5628 -1.7024 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3149 0.6513 -2.4736 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0610 2.4953 -1.2983 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9023 1.2393 -0.6474 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5270 2.9250 -4.8254 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4719 3.8743 -3.7716 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2880 1.7031 -3.1936 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 2.4368 -6.1394 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0053 1.6891 -5.1239 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4369 5.6038 -3.7281 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8021 5.9533 -3.1359 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0794 4.4439 -1.7356 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5702 6.1138 -1.3915 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9045 3.5313 -1.0724 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8464 4.2330 0.2245 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7066 4.5887 0.0636 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4471 5.5110 -1.4037 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7895 7.2791 -0.2247 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9636 7.0599 0.1926 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4490 5.9105 2.2102 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1193 7.6207 2.2042 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2730 6.3019 3.5965 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8314 5.2337 2.3306 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4349 8.2227 2.8276 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4194 6.8698 3.3188 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3643 8.2433 1.5356 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0719 7.9176 0.3978 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0199 6.5864 -0.1937 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8268 5.4413 0.4752 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2098 6.5669 1.9512 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0279 5.2646 2.5658 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5559 3.9798 0.4857 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7602 5.2502 0.0545 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9934 4.7826 2.1773 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9272 3.3449 1.1636 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5438 2.7246 3.4024 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2403 3.8908 3.6700 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9209 2.6851 1.9027 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3295 1.6873 3.3194 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8413 1.7510 0.6002 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3306 0.8145 2.0275 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2199 -0.5207 0.3177 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8766 -0.4490 2.2542 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7948 -1.7853 1.5286 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5460 -0.9199 2.8939 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9807 1.3783 -0.6735 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1086 -0.1780 -0.6241 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6440 1.0964 0.5545 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1658 -2.2878 -3.4392 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6213 -2.5782 -4.3091 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0772 -1.0991 -5.4635 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5827 -1.4516 -6.3530 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4966 -3.5305 -5.1823 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3520 -3.0945 -6.8761 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9557 -4.1972 -5.3219 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1310 -3.8561 -7.0299 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3529 -6.2046 -6.7421 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7250 -5.4131 -7.5047 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0480 -5.7757 -5.2802 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5210 -7.1755 -6.1884 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4257 -7.4872 -3.8611 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8806 -7.8156 -4.6189 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9983 -5.6105 -3.4897 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5818 -6.9233 -2.4912 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2664 -4.3691 -3.1258 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7006 -5.6900 -2.0476 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6024 -3.6442 -1.0237 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1576 -3.9698 -2.0103 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8904 -6.2491 -0.7856 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3536 -5.8261 0.1514 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2020 -4.1235 0.0140 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2716 -3.7475 0.9793 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5143 -6.2328 1.2959 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9499 -5.8547 2.2801 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0850 -3.7344 3.0500 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5724 -4.0176 2.0941 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3742 -5.5549 4.4044 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6501 -6.2999 3.3726 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4823 -5.1151 5.5360 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6647 -3.6448 5.0149 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2559 -3.2645 3.2448 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9973 -2.6579 4.7818 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3822 -2.4570 5.5121 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4059 -3.9029 5.9986 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9077 -5.5823 4.4646 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3893 -4.4371 3.2064 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2796 -5.5932 1.8405 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7755 -6.9857 2.8800 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9321 -6.1896 1.8356 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 2 0 10 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 23 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 33 34 1 0 34 35 1 0 35 36 1 0 35 37 1 0 14 38 1 0 38 39 1 0 39 40 2 0 39 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 45 46 1 0 46 47 1 0 47 48 1 0 48 49 1 0 49 50 1 0 50 51 1 0 51 52 1 0 52 53 1 0 53 54 1 0 54 55 1 0 55 56 1 0 56 57 1 0 57 58 1 0 57 59 1 0 59 60 1 0 1 61 1 0 1 62 1 0 1 63 1 0 2 64 1 0 2 65 1 0 3 66 1 0 3 67 1 0 4 68 1 0 4 69 1 0 5 70 1 0 5 71 1 0 6 72 1 0 6 73 1 0 7 74 1 0 7 75 1 0 8 76 1 0 8 77 1 0 9 78 1 0 9 79 1 0 13 80 1 0 13 81 1 0 14 82 1 1 15 83 1 0 15 84 1 0 19 85 1 0 19 86 1 0 20 87 1 0 20 88 1 0 21 89 1 0 21 90 1 0 22 91 1 0 22 92 1 0 23 93 1 0 23 94 1 0 24 95 1 0 24 96 1 0 25 97 1 0 25 98 1 0 26 99 1 0 26100 1 0 27101 1 0 27102 1 0 28103 1 0 28104 1 0 29105 1 0 29106 1 0 30107 1 0 30108 1 0 31109 1 0 31110 1 0 32111 1 0 32112 1 0 33113 1 0 33114 1 0 34115 1 0 34116 1 0 35117 1 0 36118 1 0 36119 1 0 36120 1 0 37121 1 0 37122 1 0 37123 1 0 41124 1 0 41125 1 0 42126 1 0 42127 1 0 43128 1 0 43129 1 0 44130 1 0 44131 1 0 45132 1 0 45133 1 0 46134 1 0 46135 1 0 47136 1 0 47137 1 0 48138 1 0 48139 1 0 49140 1 0 49141 1 0 50142 1 0 50143 1 0 51144 1 0 51145 1 0 52146 1 0 52147 1 0 53148 1 0 53149 1 0 54150 1 0 54151 1 0 55152 1 0 55153 1 0 56154 1 0 56155 1 0 57156 1 0 58157 1 0 58158 1 0 58159 1 0 59160 1 0 59161 1 0 60162 1 0 60163 1 0 60164 1 0 M END