HMDB0072591 RDKit 3D TG(8:0/i-21:0/20:0) 158157 0 0 0 0 0 0 0 0999 V2000 1.7667 11.2634 2.0746 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 9.7954 1.7351 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2771 9.6079 0.3131 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2558 8.1409 -0.0596 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7610 7.8461 -1.4282 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1963 8.2788 -1.6477 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1537 7.6164 -0.7116 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1977 6.1315 -0.7748 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5928 5.5660 -2.1182 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5874 4.0413 -2.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9779 3.3918 -3.3323 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9823 1.8820 -3.2421 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6024 1.3300 -2.8920 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6140 -0.1589 -2.7786 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2164 -0.6629 -2.4573 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7452 -0.0081 -1.1927 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4143 -0.4353 -0.7011 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3018 -1.9016 -0.3289 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3203 -2.2491 0.7264 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1512 -3.6309 1.1692 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5889 -3.7675 2.3197 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5281 -4.7786 0.4948 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2880 -6.0254 1.1123 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9071 -6.4467 1.3417 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9283 -7.4150 2.5503 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3042 -7.3793 3.2081 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4869 -8.1958 4.3181 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4183 -8.9672 4.7224 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7762 -8.1817 5.0799 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5992 -6.9805 4.6357 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8979 -6.8528 5.3590 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5869 -5.6091 4.8179 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8649 -5.6815 3.3442 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7681 -6.8524 2.9998 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0921 -6.7129 3.7259 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0465 -6.7860 0.3690 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1360 -6.2180 0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5315 -5.2200 0.6124 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9602 -6.7941 -1.0898 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2511 -6.1662 -1.3697 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2612 -4.7472 -1.8717 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5098 -4.7313 -3.1511 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4443 -3.4851 -3.9214 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8628 -2.2713 -3.2823 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9121 -1.1735 -4.3547 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4008 0.1404 -3.9399 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2063 0.7824 -2.7865 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6351 2.1033 -2.4531 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2075 2.9339 -1.3992 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5764 3.4424 -1.4761 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7510 2.5779 -1.5175 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9427 1.6481 -0.3469 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0657 2.4781 0.9222 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2824 1.6690 2.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2627 0.6746 2.5019 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8893 1.1778 2.7620 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7646 2.1579 3.8759 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9623 0.0039 3.0636 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8539 11.3812 3.1915 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6385 11.7656 1.6113 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8316 11.7579 1.7040 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6807 9.4730 1.7125 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3639 9.2459 2.4645 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2971 10.0309 0.3032 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6239 10.2000 -0.3632 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1835 7.8100 -0.0215 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8405 7.5686 0.6714 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1199 8.4518 -2.1351 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5751 6.7937 -1.6943 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4877 8.2171 -2.7039 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2019 9.3820 -1.3924 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8974 7.8964 0.3409 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1693 8.0539 -0.9268 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2337 5.7114 -0.4365 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9581 5.7359 -0.0494 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6149 5.9237 -2.3886 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9059 5.9296 -2.8894 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5305 3.7770 -1.8065 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2664 3.7667 -1.2015 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9649 3.7790 -3.6219 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1877 3.6893 -4.0812 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3560 1.4620 -4.1919 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7230 1.6167 -2.4601 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3553 1.8202 -1.9213 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8711 1.6522 -3.6524 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9203 -0.6462 -3.7280 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3413 -0.5025 -2.0017 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5891 -0.3907 -3.3360 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1920 -1.7742 -2.4191 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5318 0.0165 -0.4091 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6151 1.0920 -1.4690 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6544 -0.1753 -1.4771 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1147 0.1375 0.1990 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3063 -2.1250 0.0476 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5301 -2.5038 -1.2284 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3647 -2.1748 0.3203 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2445 -1.5702 1.6011 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9463 -6.8257 0.6749 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7563 -5.8959 2.1470 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4016 -5.5214 1.8578 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0667 -8.4268 2.1283 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7565 -7.1745 3.2189 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5976 -8.1903 6.1726 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3153 -9.1129 4.8225 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7298 -7.0925 3.5506 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9973 -6.0595 4.8444 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5330 -7.7437 5.3457 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6944 -6.6028 6.4452 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8334 -4.7832 4.9584 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4678 -5.3112 5.4105 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9717 -5.7207 2.7260 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3969 -4.7373 3.0743 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9736 -6.8021 1.9190 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2789 -7.8037 3.2302 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9043 -6.9647 4.7902 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8441 -7.4248 3.3551 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4941 -5.6901 3.6077 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0839 -7.8829 -0.8199 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2653 -6.8369 -1.9762 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7763 -6.7629 -2.1867 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9371 -6.2051 -0.4753 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3315 -4.4671 -1.9745 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7281 -4.1239 -1.1300 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8762 -5.5969 -3.7598 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4467 -5.0300 -2.8915 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8981 -3.6251 -4.9045 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5016 -3.2633 -4.2796 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8032 -2.3775 -3.0034 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4187 -1.8977 -2.4251 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0238 -1.0565 -4.5493 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4929 -1.5394 -5.3180 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4480 0.8347 -4.8259 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3272 0.1223 -3.6424 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2395 0.8684 -3.1642 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2159 0.0519 -1.9858 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4851 2.7277 -3.3944 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5490 1.9052 -2.1571 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9505 2.4825 -0.3967 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5477 3.8751 -1.3625 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7382 4.2388 -0.6720 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6248 4.0931 -2.4181 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6495 3.3028 -1.4003 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0032 2.0893 -2.4696 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9361 1.1712 -0.4779 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2029 0.8577 -0.2613 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9437 3.1376 0.7717 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1935 3.1871 1.0099 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2496 1.1069 1.9915 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5009 2.3646 2.9802 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6136 0.1808 3.4595 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2467 -0.1553 1.7638 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4936 1.6431 1.8353 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2405 1.8302 4.8206 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0611 3.1757 3.5488 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6629 2.2491 4.1210 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4555 -0.9259 2.7090 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9574 0.1562 2.6585 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8713 -0.0992 4.1775 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 26 27 1 0 27 28 2 0 27 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 24 36 1 0 36 37 1 0 37 38 2 0 37 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 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 56 58 1 0 1 59 1 0 1 60 1 0 1 61 1 0 2 62 1 0 2 63 1 0 3 64 1 0 3 65 1 0 4 66 1 0 4 67 1 0 5 68 1 0 5 69 1 0 6 70 1 0 6 71 1 0 7 72 1 0 7 73 1 0 8 74 1 0 8 75 1 0 9 76 1 0 9 77 1 0 10 78 1 0 10 79 1 0 11 80 1 0 11 81 1 0 12 82 1 0 12 83 1 0 13 84 1 0 13 85 1 0 14 86 1 0 14 87 1 0 15 88 1 0 15 89 1 0 16 90 1 0 16 91 1 0 17 92 1 0 17 93 1 0 18 94 1 0 18 95 1 0 19 96 1 0 19 97 1 0 23 98 1 0 23 99 1 0 24100 1 1 25101 1 0 25102 1 0 29103 1 0 29104 1 0 30105 1 0 30106 1 0 31107 1 0 31108 1 0 32109 1 0 32110 1 0 33111 1 0 33112 1 0 34113 1 0 34114 1 0 35115 1 0 35116 1 0 35117 1 0 39118 1 0 39119 1 0 40120 1 0 40121 1 0 41122 1 0 41123 1 0 42124 1 0 42125 1 0 43126 1 0 43127 1 0 44128 1 0 44129 1 0 45130 1 0 45131 1 0 46132 1 0 46133 1 0 47134 1 0 47135 1 0 48136 1 0 48137 1 0 49138 1 0 49139 1 0 50140 1 0 50141 1 0 51142 1 0 51143 1 0 52144 1 0 52145 1 0 53146 1 0 53147 1 0 54148 1 0 54149 1 0 55150 1 0 55151 1 0 56152 1 0 57153 1 0 57154 1 0 57155 1 0 58156 1 0 58157 1 0 58158 1 0 M END