HMDB0116141 RDKit 3D CDP-DG(a-25:0/i-14:0) 166167 0 0 0 0 0 0 0 0999 V2000 -3.4731 -3.7994 -3.1724 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2289 -3.9719 -4.0557 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2418 -5.1865 -4.8900 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8562 -5.0351 -5.7081 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1504 -6.5484 -4.3460 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9025 -7.0268 -3.7210 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4469 -6.4474 -2.4282 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9419 -6.9236 -2.0638 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3454 -6.6061 -0.6660 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8290 -7.0296 -0.4871 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2273 -7.0048 0.9300 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0737 -5.8090 1.7402 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7955 -4.5405 1.4299 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4116 -3.4702 2.4656 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2463 -2.2322 2.1938 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8614 -1.1342 3.1825 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4581 -0.6855 2.9960 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2296 0.1455 1.7552 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7040 0.2580 1.5662 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2668 1.1727 0.4839 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0043 0.8794 -0.2086 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2559 0.6554 0.5311 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3706 0.3274 -0.4766 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5920 -0.2018 0.3065 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0282 -1.5249 0.8466 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3421 -2.1220 -0.0382 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1556 -2.0459 2.0463 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5478 -3.2158 2.5245 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0252 -2.7210 2.7848 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3082 -1.7068 3.7686 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5658 -0.7725 4.3813 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8120 -0.0383 5.4095 P 0 0 0 0 0 5 0 0 0 0 0 0 -3.8609 0.3872 4.3676 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4029 -1.1747 6.4155 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2722 1.3736 6.1303 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3337 2.2285 5.1046 P 0 0 0 0 0 5 0 0 0 0 0 0 0.1321 1.8681 5.3394 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7621 1.5563 3.5204 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4857 3.8428 4.7895 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2243 4.4492 5.0521 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2320 5.1478 3.8291 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4742 6.1402 3.3024 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3432 7.2950 3.3454 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0071 7.9545 4.5829 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8047 8.3346 5.5500 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3331 8.9299 6.6992 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0454 9.1294 6.8325 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5539 9.7387 8.0028 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8358 8.7308 5.8274 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3452 8.1592 4.7295 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1771 7.8051 3.8239 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7173 6.8019 3.1886 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8971 6.4967 1.8161 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7020 5.4688 3.8862 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2165 5.4586 5.1619 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6060 -2.4427 1.4997 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5724 -3.1449 0.8042 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0876 -4.0337 1.6067 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1037 -2.9779 -0.5175 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0875 -2.1752 -0.9433 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2678 -2.4126 -2.4473 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2935 -1.5230 -3.0976 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7883 -0.1205 -3.0334 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5259 0.9682 -3.7200 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7785 2.2912 -3.4395 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3407 2.1696 -3.8023 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3685 3.4865 -3.4859 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8556 3.2274 -3.6877 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6703 4.4626 -3.3979 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1280 4.1248 -3.5450 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4045 4.9912 -2.0156 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5078 -2.7256 -2.9200 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3929 -3.9726 -3.8022 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3692 -4.4138 -2.3063 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3717 -3.8109 -3.4142 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2162 -3.0582 -4.7646 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9930 -5.0855 -5.6795 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0359 -4.1517 -6.3093 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0804 -4.8283 -4.9446 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7412 -5.9189 -6.3107 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9706 -6.5804 -3.4962 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5879 -7.2720 -5.0985 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0666 -7.1486 -4.4549 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1252 -8.1388 -3.4625 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1109 -6.7688 -1.6270 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3509 -5.3565 -2.5613 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6740 -6.4192 -2.7765 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0122 -8.0007 -2.2803 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2444 -5.5758 -0.3444 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7396 -7.2146 0.0281 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9298 -7.9932 -0.9945 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4103 -6.2179 -1.0356 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5785 -7.8113 1.4439 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2993 -7.4297 1.0346 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9648 -5.6668 1.9326 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4298 -6.0345 2.8337 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5326 -4.2323 0.3983 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8913 -4.6917 1.4448 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7043 -3.9406 3.4483 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3436 -3.3017 2.5111 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2852 -2.5257 2.4366 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1564 -1.9829 1.1571 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0076 -1.5176 4.1959 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5187 -0.2343 3.0608 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2609 0.0379 3.8506 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7241 -1.4976 3.1435 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6255 1.1440 1.8743 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6107 -0.3286 0.8333 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4368 0.8047 2.5435 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3221 -0.7430 1.5963 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0798 1.3177 -0.2435 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1545 2.2522 0.9099 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1983 1.8185 -0.8473 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9319 0.0892 -1.0091 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6043 1.6905 0.9101 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2665 0.0349 1.4051 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7164 1.1563 -1.0480 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0022 -0.4828 -1.1420 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9092 0.4668 1.0974 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4044 -0.5065 -0.3916 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4981 -4.0606 1.8546 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8895 -3.4981 3.5147 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4931 -3.5976 3.2374 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8471 -2.2696 4.6307 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2034 -1.0840 3.3403 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0105 -1.2300 7.3007 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4323 2.1846 3.1352 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5427 5.3138 5.7623 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4332 3.8407 5.6309 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2163 4.3190 2.9796 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0418 7.9387 2.5095 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8621 8.1612 5.4079 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9770 9.2355 7.4746 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3419 9.3233 8.5264 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1238 10.6293 8.3719 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5487 7.4342 3.4517 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5774 5.7590 1.7303 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3392 4.7321 3.3058 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2971 4.5418 5.5077 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9497 -2.5424 -1.1780 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0392 -3.9800 -1.0198 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0238 -2.5337 -0.4931 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9852 -1.1383 -0.8005 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5695 -3.4786 -2.6109 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2772 -2.2842 -2.9533 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4185 -1.7766 -4.1757 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3084 -1.6680 -2.6543 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6813 0.1524 -1.9895 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7342 -0.1702 -3.4610 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5254 1.0830 -3.2211 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6806 0.7821 -4.7727 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8375 2.4873 -2.3568 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2604 3.0834 -3.9918 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2451 1.4063 -3.2952 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2591 1.9711 -4.8955 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1444 3.7393 -2.4527 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0364 4.2030 -4.2584 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0445 2.8422 -4.6795 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1297 2.4130 -2.9641 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4580 5.2648 -4.1492 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2625 3.1263 -3.0597 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7769 4.8066 -2.9451 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4706 3.9849 -4.5874 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4031 4.2019 -1.2448 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2386 5.6903 -1.7396 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4365 5.5530 -2.0696 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 3 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 1 0 21 22 1 0 22 23 1 0 23 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 2 0 32 34 1 0 32 35 1 0 35 36 1 0 36 37 2 0 36 38 1 0 36 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 45 46 2 0 46 47 1 0 47 48 1 0 47 49 2 0 49 50 1 0 50 51 2 0 43 52 1 0 52 53 1 0 52 54 1 0 54 55 1 0 29 56 1 0 56 57 1 0 57 58 2 0 57 59 1 0 59 60 1 0 60 61 1 0 61 62 1 0 62 63 1 0 63 64 1 0 64 65 1 0 65 66 1 0 66 67 1 0 67 68 1 0 68 69 1 0 69 70 1 0 69 71 1 0 54 41 1 0 50 44 1 0 1 72 1 0 1 73 1 0 1 74 1 0 2 75 1 0 2 76 1 0 3 77 1 0 4 78 1 0 4 79 1 0 4 80 1 0 5 81 1 0 5 82 1 0 6 83 1 0 6 84 1 0 7 85 1 0 7 86 1 0 8 87 1 0 8 88 1 0 9 89 1 0 9 90 1 0 10 91 1 0 10 92 1 0 11 93 1 0 11 94 1 0 12 95 1 0 12 96 1 0 13 97 1 0 13 98 1 0 14 99 1 0 14100 1 0 15101 1 0 15102 1 0 16103 1 0 16104 1 0 17105 1 0 17106 1 0 18107 1 0 18108 1 0 19109 1 0 19110 1 0 20111 1 0 20112 1 0 21113 1 0 21114 1 0 22115 1 0 22116 1 0 23117 1 0 23118 1 0 24119 1 0 24120 1 0 28121 1 0 28122 1 0 29123 1 1 30124 1 0 30125 1 0 34126 1 0 38127 1 0 40128 1 0 40129 1 0 41130 1 6 43131 1 6 45132 1 0 46133 1 0 48134 1 0 48135 1 0 52136 1 0 53137 1 0 54138 1 6 55139 1 0 59140 1 0 59141 1 0 60142 1 0 60143 1 0 61144 1 0 61145 1 0 62146 1 0 62147 1 0 63148 1 0 63149 1 0 64150 1 0 64151 1 0 65152 1 0 65153 1 0 66154 1 0 66155 1 0 67156 1 0 67157 1 0 68158 1 0 68159 1 0 69160 1 0 70161 1 0 70162 1 0 70163 1 0 71164 1 0 71165 1 0 71166 1 0 M END