HMDB0007662 RDKit 3D DG(22:2(13Z,16Z)/20:3(8Z,11Z,14Z)/0:0) 128127 0 0 0 0 0 0 0 0999 V2000 16.4108 1.3788 3.7250 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2451 1.5682 2.4815 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6448 0.6575 1.4033 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2330 1.1143 1.2076 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5019 0.2874 0.1398 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4809 -1.1030 0.5743 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3965 -1.7953 0.7799 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0362 -1.2471 0.5914 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2526 -2.0170 -0.3925 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7516 -1.5497 -1.4935 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9074 -0.1714 -1.9063 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8058 0.7447 -2.0454 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5544 0.5875 -1.8028 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8856 -0.6103 -1.2969 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1894 -0.3219 0.0429 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4722 -1.5939 0.4391 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7392 -1.4337 1.7163 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6636 -0.4573 1.8484 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3983 -0.5098 1.1283 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3865 -0.3802 -0.3133 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2939 -0.2481 -1.1244 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0814 -0.4061 -0.9120 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9604 -0.2822 -2.3070 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2413 -1.4637 -2.8946 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0471 -1.5638 -2.3450 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2306 0.9915 -2.6595 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0781 1.0962 -2.2222 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5820 1.0575 -0.9816 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1041 0.8993 0.0303 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0920 1.2196 -0.7936 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6568 1.7441 -2.0576 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0972 1.9369 -2.1261 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8185 2.8356 -1.2187 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9287 2.5401 0.2211 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6489 1.2063 0.4735 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0363 1.2858 -0.1316 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7755 0.0071 0.1060 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1708 0.0728 -0.5188 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9661 1.2114 0.0801 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1938 1.0365 1.5629 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9204 2.2048 2.0686 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0954 2.1045 2.6095 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8948 0.8708 2.8111 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.1654 1.0722 2.0829 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.6066 0.3377 1.0978 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.8563 -0.8229 0.5790 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.7189 -2.0577 0.7497 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.0314 -1.9429 0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.8582 -1.7497 -1.4578 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.1191 -2.8945 -2.0932 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8449 0.4292 3.7217 H 0 0 0 0 0 0 0 0 0 0 0 0 17.0524 1.3555 4.6466 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6770 2.2120 3.8051 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2490 2.6231 2.1360 H 0 0 0 0 0 0 0 0 0 0 0 0 18.2612 1.1794 2.6916 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2465 0.8338 0.4696 H 0 0 0 0 0 0 0 0 0 0 0 0 16.7334 -0.3679 1.7957 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7017 1.1132 2.1681 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2752 2.1778 0.8414 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5666 0.7853 -0.0487 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1168 0.4296 -0.8040 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4902 -1.5610 0.7251 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5337 -2.8463 1.1137 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9732 -0.1656 0.5026 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5161 -1.4404 1.6097 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0929 -3.0825 -0.1466 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2113 -2.2222 -2.2094 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3480 -0.2588 -2.9899 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8039 0.3236 -1.4110 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0512 1.8061 -2.4402 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8485 1.4788 -1.9973 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3830 -1.5506 -1.2902 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9887 -0.7614 -1.9986 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5654 0.5563 -0.0907 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9579 -0.1572 0.8372 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9088 -2.0854 -0.3435 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2856 -2.3872 0.6860 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4375 -2.4701 2.0957 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5345 -1.1406 2.4827 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1505 0.5804 1.7326 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3918 -0.4519 2.9762 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7940 -1.4375 1.4490 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6970 0.3367 1.5014 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9700 -0.2287 -2.7912 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8107 -2.3969 -2.6493 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1185 -1.3782 -3.9786 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1639 -2.4769 -1.9322 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8465 1.8795 -2.3010 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2084 1.1394 -3.7677 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1183 2.0076 0.0031 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4593 0.2482 -0.4778 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0681 2.6685 -2.3718 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3754 1.0060 -2.8956 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3656 2.2679 -3.2011 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5658 0.8893 -2.1319 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8427 3.1078 -1.6165 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2838 3.8489 -1.2840 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0207 2.6426 0.7876 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6676 3.3048 0.6381 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0437 0.3742 0.0766 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7085 1.0864 1.5712 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5497 2.1662 0.3242 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9756 1.4340 -1.2376 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2246 -0.7962 -0.4203 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7957 -0.2150 1.1803 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0597 0.2371 -1.5901 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6752 -0.8666 -0.2938 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9565 1.1952 -0.4066 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5261 2.2019 -0.1463 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1658 1.0828 2.0396 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5834 0.0595 1.8252 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3977 3.1844 1.9580 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5688 3.0311 2.9632 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3951 -0.0622 2.6192 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1468 0.8969 3.9334 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.8045 1.9325 2.4067 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.5946 0.5945 0.6165 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8716 -0.9997 1.0171 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.6527 -0.6443 -0.5173 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.8600 -2.2610 1.8221 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.1818 -2.9242 0.3129 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.6174 -1.1358 0.4847 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.6550 -2.8707 0.1718 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.8984 -1.7478 -1.9034 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.4407 -0.7638 -1.7300 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.0985 -2.6539 -2.3880 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.1287 -3.7677 -1.3866 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.6431 -3.2676 -3.0167 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 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 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 23 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 40 41 1 0 41 42 2 0 42 43 1 0 43 44 1 0 44 45 2 0 45 46 1 0 46 47 1 0 47 48 1 0 48 49 1 0 49 50 1 0 1 51 1 0 1 52 1 0 1 53 1 0 2 54 1 0 2 55 1 0 3 56 1 0 3 57 1 0 4 58 1 0 4 59 1 0 5 60 1 0 5 61 1 0 6 62 1 0 7 63 1 0 8 64 1 0 8 65 1 0 9 66 1 0 10 67 1 0 11 68 1 0 11 69 1 0 12 70 1 0 13 71 1 0 14 72 1 0 14 73 1 0 15 74 1 0 15 75 1 0 16 76 1 0 16 77 1 0 17 78 1 0 17 79 1 0 18 80 1 0 18 81 1 0 19 82 1 0 19 83 1 0 23 84 1 6 24 85 1 0 24 86 1 0 25 87 1 0 26 88 1 0 26 89 1 0 30 90 1 0 30 91 1 0 31 92 1 0 31 93 1 0 32 94 1 0 32 95 1 0 33 96 1 0 33 97 1 0 34 98 1 0 34 99 1 0 35100 1 0 35101 1 0 36102 1 0 36103 1 0 37104 1 0 37105 1 0 38106 1 0 38107 1 0 39108 1 0 39109 1 0 40110 1 0 40111 1 0 41112 1 0 42113 1 0 43114 1 0 43115 1 0 44116 1 0 45117 1 0 46118 1 0 46119 1 0 47120 1 0 47121 1 0 48122 1 0 48123 1 0 49124 1 0 49125 1 0 50126 1 0 50127 1 0 50128 1 0 M END