HMDB0110011 RDKit 3D TG(19:0/i-14:0/17:0) 161160 0 0 0 0 0 0 0 0999 V2000 -0.0389 -5.1802 3.7057 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7111 -4.4899 2.5989 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0788 -5.4024 1.4542 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1473 -6.0054 0.7888 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2961 -6.9255 -0.3341 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1274 -6.2054 -1.3798 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5119 -7.2037 -2.4386 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3630 -6.6391 -3.5358 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6614 -6.1064 -2.9418 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5212 -5.6109 -4.0747 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8461 -5.0413 -3.6579 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6344 -6.0392 -2.9044 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9940 -5.7039 -2.4772 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3445 -4.5483 -1.6738 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7512 -4.3151 -0.3318 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2897 -4.0374 -0.3237 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7531 -3.7814 1.0721 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2466 -3.4965 0.9604 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0952 -2.3035 0.1088 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9831 -2.4156 -1.1227 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0806 -1.0431 0.6883 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9490 0.0736 -0.1675 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9551 1.3992 0.5752 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2315 2.4460 -0.4388 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5190 3.7313 0.0005 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6473 4.5908 0.6844 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5174 4.1499 0.9083 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0414 5.9315 1.1072 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9093 6.7442 1.6194 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8040 6.9770 0.6177 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7675 7.8675 1.2729 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3938 8.1544 0.3564 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1546 6.9108 -0.0464 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7409 6.2307 1.1703 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5140 4.9867 0.8644 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0670 4.4154 2.1558 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8606 3.1754 1.9465 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0412 3.3259 1.0429 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0257 4.3656 1.5392 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1613 4.3899 0.5405 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2010 5.4159 0.9382 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5962 6.7991 0.9817 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0349 7.1788 -0.3791 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9082 1.5896 1.4494 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9890 1.6017 2.8322 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1392 1.4070 3.3126 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8895 1.8167 3.7745 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6111 2.2490 3.1523 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0203 1.3110 2.1907 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4450 0.0025 2.8381 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0458 -0.9369 1.8223 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2292 -0.3292 1.0926 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7206 -1.3727 0.1297 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8860 -0.9212 -0.7235 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4696 0.2540 -1.5415 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5259 0.7956 -2.4645 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9985 -0.2206 -3.4654 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7679 -0.6441 -4.2786 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8684 0.5468 -4.4745 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0501 -4.7571 3.8323 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5196 -5.0885 4.6692 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0821 -6.2560 3.4449 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0310 -3.7184 2.1665 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6296 -4.0083 3.0290 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5235 -4.7291 0.6731 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7628 -6.1820 1.8008 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7421 -6.5557 1.5403 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7587 -5.1621 0.4433 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9394 -7.6949 0.1110 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6074 -7.2987 -0.8358 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0663 -5.8151 -0.9463 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5834 -5.3515 -1.8193 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5603 -7.6305 -2.8365 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0886 -8.0219 -1.9104 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5343 -7.3575 -4.3343 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8433 -5.7183 -3.9266 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4841 -5.2558 -2.2811 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1480 -6.9411 -2.4184 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9222 -4.8544 -4.6491 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6355 -6.4607 -4.7919 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4196 -4.8017 -4.5968 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6455 -4.0912 -3.1186 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0233 -6.5685 -2.1247 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7757 -6.9099 -3.6637 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3707 -6.6265 -1.8961 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7135 -5.7600 -3.3816 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2439 -3.5597 -2.2247 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4817 -4.5626 -1.4917 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9207 -5.2328 0.2836 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3365 -3.5118 0.1782 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1514 -3.0954 -0.9101 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6653 -4.7821 -0.7845 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9413 -4.6222 1.7548 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2141 -2.8442 1.4339 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7774 -3.3289 1.9275 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8239 -4.3933 0.4117 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8242 0.0642 -0.8453 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0464 -0.0160 -0.8209 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8870 1.3176 1.2336 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1141 2.1338 -1.0754 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3246 2.4598 -1.1323 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4939 6.5096 0.2457 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8708 5.9206 1.8594 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2448 7.7194 2.0575 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4939 6.1939 2.5159 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2043 7.3948 -0.3223 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2863 6.0061 0.4616 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2575 8.8408 1.4801 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4866 7.4141 2.2240 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0611 8.7433 -0.5175 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1109 8.7886 0.9258 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5698 6.2305 -0.6769 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0206 7.2484 -0.6563 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4759 6.9610 1.6109 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9846 6.0555 1.9575 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3734 5.1811 0.1973 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8638 4.1952 0.4238 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6349 5.1815 2.7309 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1948 4.1631 2.7863 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2395 2.8377 2.9384 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2237 2.3849 1.5425 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7803 3.5020 -0.0074 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5991 2.3467 1.0702 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4432 4.1000 2.5265 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5575 5.3572 1.6392 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8026 4.5782 -0.4879 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6599 3.3789 0.5223 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5899 5.1869 1.9521 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0529 5.4102 0.2303 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8164 6.9145 1.7352 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4255 7.5006 1.2266 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0084 8.2744 -0.5043 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7114 6.7492 -1.1297 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9813 6.7962 -0.4831 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2073 2.5804 4.5144 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7027 0.8571 4.3200 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1097 2.4129 4.0215 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7255 3.2694 2.7350 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9392 1.8429 1.7984 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6660 1.0547 1.3875 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4569 -0.4755 3.2469 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1430 0.1882 3.6891 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4251 -1.8648 2.2962 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2508 -1.2305 1.1133 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0017 -0.1015 1.8479 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9498 0.6040 0.5786 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9920 -2.2968 0.7074 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8925 -1.7244 -0.5517 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1398 -1.7584 -1.4054 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7570 -0.6899 -0.0568 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5314 0.0008 -2.0610 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2283 1.1004 -0.8370 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0620 1.6562 -3.0063 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3704 1.1771 -1.8968 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5450 -1.0560 -3.0395 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1477 -0.9445 -5.2898 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2302 -1.4625 -3.7753 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1700 0.2772 -4.4245 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1407 1.1747 -5.0671 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5108 1.2868 -3.9574 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3827 -0.1119 -5.1733 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 2 0 19 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 2 0 26 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 41 42 1 0 42 43 1 0 23 44 1 0 44 45 1 0 45 46 2 0 45 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 1 60 1 0 1 61 1 0 1 62 1 0 2 63 1 0 2 64 1 0 3 65 1 0 3 66 1 0 4 67 1 0 4 68 1 0 5 69 1 0 5 70 1 0 6 71 1 0 6 72 1 0 7 73 1 0 7 74 1 0 8 75 1 0 8 76 1 0 9 77 1 0 9 78 1 0 10 79 1 0 10 80 1 0 11 81 1 0 11 82 1 0 12 83 1 0 12 84 1 0 13 85 1 0 13 86 1 0 14 87 1 0 14 88 1 0 15 89 1 0 15 90 1 0 16 91 1 0 16 92 1 0 17 93 1 0 17 94 1 0 18 95 1 0 18 96 1 0 22 97 1 0 22 98 1 0 23 99 1 1 24100 1 0 24101 1 0 28102 1 0 28103 1 0 29104 1 0 29105 1 0 30106 1 0 30107 1 0 31108 1 0 31109 1 0 32110 1 0 32111 1 0 33112 1 0 33113 1 0 34114 1 0 34115 1 0 35116 1 0 35117 1 0 36118 1 0 36119 1 0 37120 1 0 37121 1 0 38122 1 0 38123 1 0 39124 1 0 39125 1 0 40126 1 0 40127 1 0 41128 1 0 41129 1 0 42130 1 0 42131 1 0 43132 1 0 43133 1 0 43134 1 0 47135 1 0 47136 1 0 48137 1 0 48138 1 0 49139 1 0 49140 1 0 50141 1 0 50142 1 0 51143 1 0 51144 1 0 52145 1 0 52146 1 0 53147 1 0 53148 1 0 54149 1 0 54150 1 0 55151 1 0 55152 1 0 56153 1 0 56154 1 0 57155 1 0 58156 1 0 58157 1 0 58158 1 0 59159 1 0 59160 1 0 59161 1 0 M END