HMDB0066823 RDKit 3D TG(i-21:0/a-25:0/12:0)[rac] 185184 0 0 0 0 0 0 0 0999 V2000 -8.3145 1.9159 8.2411 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4050 3.0900 8.5424 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0594 2.9272 7.8682 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2110 4.1249 8.2234 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8534 4.0692 7.6070 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9092 4.0328 6.0629 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4813 3.9661 5.6230 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1133 4.0295 4.2176 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6095 3.0534 3.2139 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0561 3.0734 2.9213 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5137 2.0718 1.8684 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3125 0.6790 2.2139 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7198 0.3540 3.2692 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7579 -0.3925 1.4213 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5200 -1.7088 1.8494 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0806 -2.1297 1.8868 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6379 -2.1386 0.3930 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9682 -0.8562 -0.0984 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7754 -0.3907 -1.3708 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2259 -1.1775 -2.1929 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2097 0.9692 -1.7264 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2230 2.0722 -1.6212 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0447 1.8191 -2.5332 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0829 2.9958 -2.4811 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0891 2.7508 -3.3739 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0382 3.9502 -3.3749 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3590 5.1850 -3.8903 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9051 5.1601 -5.2811 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9710 5.0958 -6.3419 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3366 4.9844 -7.7051 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2384 5.0319 -8.8694 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3469 4.0481 -8.9028 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9547 2.5978 -8.7983 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2142 1.7522 -8.9028 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9569 0.2845 -8.6995 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3798 0.0491 -7.2978 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3572 0.5706 -6.2610 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7757 0.3564 -4.8911 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7187 0.8864 -3.8124 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5726 -1.1161 -4.5830 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9207 -3.3955 2.4530 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0317 -3.7353 3.4433 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2445 -2.8725 3.8641 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0782 -5.1415 3.9742 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0386 -5.4070 4.9845 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3957 -5.4531 4.4693 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5242 -6.6230 3.5145 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9265 -6.7973 3.0339 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8979 -6.9780 4.1749 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2529 -7.3035 3.6726 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8462 -6.3082 2.6880 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2177 -6.7721 2.3050 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9178 -5.9959 1.2725 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4557 -6.0485 -0.1369 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0592 -5.6921 -0.4651 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8276 -5.7222 -1.9872 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3868 -5.3654 -2.2572 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1063 -3.9893 -1.7493 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 -3.6220 -2.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3563 -2.2204 -1.5839 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5881 -2.0994 -0.0807 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2832 -0.6569 0.3411 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5143 -0.5176 1.8144 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2408 0.8707 2.3152 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1098 1.9206 1.6550 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4553 0.8928 3.8164 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5502 -0.0612 4.5257 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7845 0.9489 8.3501 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7632 1.9772 7.2421 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1040 1.9488 9.0438 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8486 4.0244 8.0935 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2331 3.1773 9.6266 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5370 1.9849 8.1635 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2035 2.8521 6.7579 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0480 4.0507 9.3430 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7679 5.0444 8.0035 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2111 4.9323 7.8784 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3424 3.1513 7.8925 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3757 3.0111 5.8864 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5101 4.8209 5.6440 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0022 3.0021 6.0410 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8924 4.7452 6.2411 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9627 3.9320 4.1880 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2107 5.0925 3.7936 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0883 3.2310 2.2039 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2264 2.0111 3.4589 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6728 2.8512 3.7962 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3355 4.0931 2.4997 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5756 2.3046 1.6383 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8916 2.3129 0.9585 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0117 -1.9383 2.8241 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0355 -2.3747 1.0955 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4576 -1.3544 2.3623 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2255 -2.9564 -0.0702 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5809 -2.4026 0.3162 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1484 1.1933 -1.1274 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6186 0.9543 -2.7973 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8586 2.1962 -0.5650 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7396 3.0051 -1.9649 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5142 0.9142 -2.2116 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4462 1.7202 -3.5662 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2355 3.1054 -1.4400 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6918 3.8784 -2.7619 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7585 2.4382 -4.3532 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6768 1.9252 -2.9194 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2775 4.1303 -2.3113 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9631 3.6713 -3.8791 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5407 5.4330 -3.1884 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1065 6.0142 -3.7626 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2740 6.0561 -5.4938 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2372 4.2896 -5.4437 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7073 4.2895 -6.1671 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5616 6.0404 -6.3484 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5604 5.8064 -7.7728 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7221 4.0565 -7.8035 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6023 4.9825 -9.8085 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6908 6.0546 -8.9202 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9812 4.2407 -7.9831 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0184 4.1783 -9.7846 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2725 2.3863 -9.6451 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3942 2.3898 -7.8654 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0089 2.1920 -8.3168 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5450 1.8458 -9.9830 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1972 -0.0517 -9.4116 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8522 -0.3266 -8.8108 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3855 0.4634 -7.2015 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3239 -1.0505 -7.1731 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3016 -0.0530 -6.2831 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6781 1.6055 -6.4323 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8023 0.8578 -4.7361 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7608 0.6960 -4.1938 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5659 0.3533 -2.8531 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5616 1.9568 -3.5944 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2728 -1.7529 -5.1681 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5383 -1.4624 -4.7477 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8376 -1.3248 -3.5043 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0694 -5.2709 4.4437 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0478 -5.8502 3.1102 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2004 -6.3316 5.5741 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0308 -4.5644 5.7339 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0480 -5.6343 5.3223 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6035 -4.5041 3.9709 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1213 -6.4779 2.6113 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1167 -7.5058 4.0264 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9921 -7.6970 2.3970 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2649 -5.9372 2.4098 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5655 -7.8099 4.8364 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9784 -6.0628 4.8019 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9599 -7.4397 4.5441 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2670 -8.2974 3.1566 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0306 -5.3255 3.2639 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1662 -6.1383 1.8705 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8319 -6.7121 3.2567 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2287 -7.8714 2.0684 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0303 -6.2723 1.2398 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0011 -4.8910 1.5823 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7407 -7.0446 -0.6235 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1113 -5.3166 -0.7219 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7901 -4.7566 0.0064 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4050 -6.5711 -0.1459 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5155 -5.0125 -2.4838 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0844 -6.7265 -2.3872 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1565 -5.4633 -3.3487 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7740 -6.1447 -1.7455 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7778 -3.2500 -2.1647 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1452 -4.0323 -0.6291 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4071 -3.7708 -3.1212 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0231 -4.3313 -1.4793 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9148 -1.4449 -2.1106 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2757 -2.0484 -1.7590 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9804 -2.8275 0.4858 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6460 -2.2568 0.2026 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2949 -0.3300 -0.0031 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0392 -0.0516 -0.2401 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5856 -0.7452 2.0155 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8393 -1.2001 2.3326 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1703 1.1010 2.1411 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1729 1.6716 1.7068 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7511 2.0634 0.6334 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9351 2.8933 2.1970 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5155 0.5753 3.9881 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3331 1.9234 4.2127 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8579 -1.1052 4.4108 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6080 0.1741 5.6297 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5063 0.1192 4.2016 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 2 0 12 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 1 0 27 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 38 40 1 0 16 41 1 0 41 42 1 0 42 43 2 0 42 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 57 58 1 0 58 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 64 66 1 0 66 67 1 0 1 68 1 0 1 69 1 0 1 70 1 0 2 71 1 0 2 72 1 0 3 73 1 0 3 74 1 0 4 75 1 0 4 76 1 0 5 77 1 0 5 78 1 0 6 79 1 0 6 80 1 0 7 81 1 0 7 82 1 0 8 83 1 0 8 84 1 0 9 85 1 0 9 86 1 0 10 87 1 0 10 88 1 0 11 89 1 0 11 90 1 0 15 91 1 0 15 92 1 0 16 93 1 1 17 94 1 0 17 95 1 0 21 96 1 0 21 97 1 0 22 98 1 0 22 99 1 0 23100 1 0 23101 1 0 24102 1 0 24103 1 0 25104 1 0 25105 1 0 26106 1 0 26107 1 0 27108 1 0 27109 1 0 28110 1 0 28111 1 0 29112 1 0 29113 1 0 30114 1 0 30115 1 0 31116 1 0 31117 1 0 32118 1 0 32119 1 0 33120 1 0 33121 1 0 34122 1 0 34123 1 0 35124 1 0 35125 1 0 36126 1 0 36127 1 0 37128 1 0 37129 1 0 38130 1 0 39131 1 0 39132 1 0 39133 1 0 40134 1 0 40135 1 0 40136 1 0 44137 1 0 44138 1 0 45139 1 0 45140 1 0 46141 1 0 46142 1 0 47143 1 0 47144 1 0 48145 1 0 48146 1 0 49147 1 0 49148 1 0 50149 1 0 50150 1 0 51151 1 0 51152 1 0 52153 1 0 52154 1 0 53155 1 0 53156 1 0 54157 1 0 54158 1 0 55159 1 0 55160 1 0 56161 1 0 56162 1 0 57163 1 0 57164 1 0 58165 1 0 58166 1 0 59167 1 0 59168 1 0 60169 1 0 60170 1 0 61171 1 0 61172 1 0 62173 1 0 62174 1 0 63175 1 0 63176 1 0 64177 1 0 65178 1 0 65179 1 0 65180 1 0 66181 1 0 66182 1 0 67183 1 0 67184 1 0 67185 1 0 M END