HMDB0094159 RDKit 3D DG(20:0/i-15:0/0:0) 117116 0 0 0 0 0 0 0 0999 V2000 15.5935 0.7576 0.3623 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3795 2.0672 1.1084 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0209 2.0903 1.7790 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9402 1.9468 0.7297 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6026 1.9628 1.4143 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5152 1.8144 0.3328 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1945 1.8152 1.0345 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0688 1.6627 0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2371 0.3777 -0.7447 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0013 0.3135 -1.7347 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1195 -0.9235 -2.5137 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1787 -1.2599 -3.5552 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7619 -1.5057 -3.4304 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6899 -0.5958 -3.1061 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5632 0.1689 -1.8546 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5476 -0.6077 -0.5878 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4211 -1.6487 -0.5264 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5539 -2.2976 0.8244 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5710 -3.3868 1.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1856 -2.9214 0.9587 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7391 -3.7837 1.1877 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2165 -1.6489 0.6746 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5615 -1.2973 0.6252 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2665 -2.0739 -0.4616 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6637 -1.6291 -1.7834 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7729 -0.2459 -1.8477 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6398 -1.6558 -0.4382 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6018 -2.6165 -0.3103 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2285 -3.8380 -0.2171 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0604 -2.4103 -0.2669 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5051 -0.9912 -0.2669 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0396 -0.1663 0.8995 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4549 -0.6419 2.2307 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8545 -0.8170 2.6042 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8007 0.3233 2.6392 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0945 1.0201 1.3523 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1074 2.1489 1.5372 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4093 1.6995 2.0683 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1607 0.7211 1.2746 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6534 1.0671 -0.0677 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.6763 2.1129 -0.2330 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.9602 2.1968 -1.7571 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2380 3.4737 0.1617 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6668 0.6741 0.1129 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0218 0.7327 -0.5733 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3512 -0.1031 1.0292 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1915 2.1156 1.8632 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4160 2.9168 0.3990 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8449 3.0196 2.3305 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9602 1.2224 2.4662 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0099 2.8020 0.0183 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0149 1.0369 0.1364 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3802 2.9256 1.9285 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4952 1.1623 2.1705 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5797 2.6546 -0.3849 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6926 0.8840 -0.2285 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0931 0.9215 1.7079 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0092 2.7519 1.5862 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1217 1.5602 0.6179 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9944 2.5048 -0.6741 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1323 0.3121 -1.3651 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0719 -0.4910 -0.0853 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1300 1.1999 -2.3670 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1783 0.3650 -1.0022 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0961 -1.8129 -1.7554 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1829 -0.9719 -2.9510 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6437 -2.2071 -4.0903 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3302 -0.5028 -4.4562 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6679 -2.4689 -2.7599 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3966 -2.0354 -4.4270 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6149 0.1804 -3.9553 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6615 -1.1253 -3.2346 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5143 0.6469 -1.9020 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2126 1.0906 -1.8182 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4775 0.1046 0.2531 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4883 -1.1893 -0.4119 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6165 -2.3724 -1.3629 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4543 -1.2028 -0.7430 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3511 -1.4688 1.5769 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6044 -2.6256 1.0121 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7118 -4.1378 0.1762 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7615 -3.9449 1.9994 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9903 -1.5369 1.6402 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7147 -0.1973 0.4646 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2104 -3.1565 -0.3718 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1578 -2.1543 -2.6046 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6112 -1.9318 -1.7648 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6199 -0.0748 -2.3713 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4587 -2.8625 -1.2226 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4300 -2.9849 0.6145 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6014 -0.8744 -0.3546 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1080 -0.4596 -1.1878 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1472 0.8974 0.6622 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8782 -0.2867 0.8998 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8450 -1.5712 2.4810 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0082 0.0954 2.9957 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3599 -1.6291 1.9456 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8547 -1.3723 3.6004 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7466 -0.0801 3.1140 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4628 1.0771 3.4224 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1907 1.5430 1.0053 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4078 0.3210 0.5715 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6226 2.8973 2.1941 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1940 2.6047 0.5337 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2387 1.2569 3.0958 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0281 2.5970 2.2791 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6499 -0.2796 1.1931 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0832 0.4503 1.8889 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8277 1.3033 -0.7974 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0782 0.1075 -0.5113 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.6773 1.8388 0.1824 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0345 2.6553 -2.1806 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.0813 1.2029 -2.1873 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.7808 2.9006 -1.9220 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.6845 3.8181 1.1314 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.6394 4.2676 -0.5641 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1592 3.6624 0.1548 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 25 26 1 0 24 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 40 41 1 0 41 42 1 0 41 43 1 0 1 44 1 0 1 45 1 0 1 46 1 0 2 47 1 0 2 48 1 0 3 49 1 0 3 50 1 0 4 51 1 0 4 52 1 0 5 53 1 0 5 54 1 0 6 55 1 0 6 56 1 0 7 57 1 0 7 58 1 0 8 59 1 0 8 60 1 0 9 61 1 0 9 62 1 0 10 63 1 0 10 64 1 0 11 65 1 0 11 66 1 0 12 67 1 0 12 68 1 0 13 69 1 0 13 70 1 0 14 71 1 0 14 72 1 0 15 73 1 0 15 74 1 0 16 75 1 0 16 76 1 0 17 77 1 0 17 78 1 0 18 79 1 0 18 80 1 0 19 81 1 0 19 82 1 0 23 83 1 0 23 84 1 0 24 85 1 1 25 86 1 0 25 87 1 0 26 88 1 0 30 89 1 0 30 90 1 0 31 91 1 0 31 92 1 0 32 93 1 0 32 94 1 0 33 95 1 0 33 96 1 0 34 97 1 0 34 98 1 0 35 99 1 0 35100 1 0 36101 1 0 36102 1 0 37103 1 0 37104 1 0 38105 1 0 38106 1 0 39107 1 0 39108 1 0 40109 1 0 40110 1 0 41111 1 0 42112 1 0 42113 1 0 42114 1 0 43115 1 0 43116 1 0 43117 1 0 M END