HMDB0064722 RDKit 3D TG(21:0/13:0/17:0) 164163 0 0 0 0 0 0 0 0999 V2000 -4.5300 2.5775 3.6571 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8142 3.3121 3.8730 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9794 2.4457 3.3683 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2842 3.1353 3.5836 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4784 4.4334 2.9161 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4529 4.4731 1.4279 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5142 3.6250 0.7960 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6157 3.6580 -0.6713 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4752 3.2373 -1.5030 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0323 1.8105 -1.3135 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9076 1.4621 -2.2697 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5040 0.0484 -2.0367 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3989 -0.4230 -3.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0359 -1.8236 -2.6679 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9556 -2.4051 -3.5951 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6339 -3.7714 -3.1204 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5673 -4.5173 -3.9311 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3532 -5.8313 -3.1885 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3480 -6.7603 -3.7363 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2114 -7.9737 -2.7903 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6834 -7.5890 -1.4575 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4626 -8.1386 -1.1128 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1127 -6.8010 -0.5261 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5135 -6.0257 0.4152 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5436 -4.8492 0.7462 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1265 -4.2858 -0.5704 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7938 -3.2399 -0.5252 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0317 -3.3838 0.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3371 -4.4896 0.5523 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9750 -2.2408 0.0645 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1950 -2.5407 0.8867 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1870 -1.4114 0.9234 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6147 -0.1445 1.4566 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5734 0.9910 1.5890 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2099 1.3181 0.2134 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1275 2.4636 0.3703 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8877 3.0462 -0.7310 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2489 3.6214 -1.9015 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5655 2.8856 -2.9720 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3570 2.0520 -3.8898 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1244 0.8811 -3.5128 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4155 -0.3206 -2.9956 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5058 -1.3404 -2.6655 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9161 -2.6017 -2.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0178 -3.5927 -1.8211 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1384 -3.9237 1.5435 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9741 -3.4334 2.7859 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0596 -3.8893 3.4946 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9132 -2.3287 3.2907 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0928 -1.4489 2.0678 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0084 -0.2967 2.2190 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0545 0.4226 0.8858 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7487 0.9774 0.4352 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2517 1.9879 1.4143 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0820 2.5479 0.9592 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5624 3.6083 1.9577 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8929 4.1729 1.5655 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3475 5.2229 2.5212 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4767 4.6776 3.9208 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4742 3.5416 3.9815 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6142 1.4937 3.8232 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1027 2.7436 2.6566 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7268 2.9268 4.3662 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8445 4.2923 3.3647 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9701 3.4565 4.9521 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7964 2.0578 2.3709 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9701 1.5557 4.0495 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3448 3.3339 4.6986 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1488 2.4428 3.4112 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4951 4.8174 3.2247 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7651 5.2081 3.2781 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4278 4.2580 1.0443 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6611 5.5382 1.1273 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4922 2.5718 1.1536 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4923 4.0181 1.2023 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5107 3.0335 -0.9564 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8735 4.7218 -0.9566 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6101 3.9457 -1.4776 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8149 3.2940 -2.5808 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7871 1.6328 -0.2684 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8839 1.1403 -1.5735 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0827 2.1857 -2.1887 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3164 1.5421 -3.2980 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3917 -0.5948 -2.3127 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2294 -0.2023 -1.0082 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8346 -0.3295 -4.0172 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5347 0.2406 -2.9618 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9412 -2.4572 -2.9078 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7709 -1.9926 -1.6241 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4163 -2.4536 -4.6019 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0924 -1.7354 -3.6763 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5618 -4.4118 -3.2083 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3981 -3.8026 -2.0278 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9801 -4.7754 -4.9244 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6614 -3.9340 -4.0696 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2358 -5.6524 -2.1176 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3826 -6.3424 -3.2621 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3686 -6.3145 -3.9596 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6916 -7.2186 -4.6984 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1955 -8.4533 -2.7666 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5248 -8.6599 -3.2831 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4869 -5.5130 0.1733 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7547 -6.4894 1.4332 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3132 -5.2972 1.3109 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2626 -5.0624 -1.2635 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0416 -3.8655 -1.0863 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4850 -1.3504 0.4652 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2695 -2.0600 -0.9905 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8860 -2.7552 1.9460 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7310 -3.4482 0.5552 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5771 -1.2956 -0.1125 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0203 -1.7188 1.5751 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7805 0.2363 0.7868 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0817 -0.3038 2.4389 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4110 0.6785 2.2731 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1429 1.8867 2.0286 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7327 0.3619 -0.0282 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3615 1.5694 -0.4191 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9191 2.1267 1.1454 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5684 3.2644 0.9718 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7270 2.3236 -0.9747 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5160 3.9069 -0.2654 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4783 4.3933 -1.4905 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9598 4.3684 -2.4331 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6666 2.3713 -2.5532 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0637 3.6851 -3.6392 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1138 2.7801 -4.3713 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7499 1.7813 -4.8242 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6208 0.5127 -4.4892 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0195 1.0376 -2.8667 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8201 -0.8333 -3.8264 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7612 -0.2241 -2.1604 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1893 -0.8793 -1.9024 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1366 -1.4961 -3.5660 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2271 -3.0065 -2.8851 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4245 -2.3645 -1.1690 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6803 -4.2128 -0.9675 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9619 -3.1034 -1.5256 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1901 -4.2824 -2.6863 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3843 -1.8201 4.1028 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8118 -2.8482 3.6145 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0577 -1.0264 1.8848 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3960 -2.1143 1.2263 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0303 -0.6940 2.4320 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6487 0.3742 2.9947 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8047 1.2382 0.9110 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4849 -0.2930 0.1080 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9356 1.5089 -0.5413 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0304 0.1552 0.2935 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1810 1.5603 2.4234 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9913 2.8245 1.4645 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8249 1.7277 0.9071 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0183 2.9887 -0.0434 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5664 3.1732 2.9561 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1713 4.4498 1.9416 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8590 4.5680 0.5353 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6465 3.3338 1.5726 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3513 5.5934 2.2316 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6096 6.0568 2.5604 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4897 4.3303 4.3365 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8514 5.5037 4.5903 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8739 3.4334 5.0276 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9577 2.5847 3.7476 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3483 3.7163 3.3238 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 1 0 21 22 2 0 21 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 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 42 43 1 0 43 44 1 0 44 45 1 0 25 46 1 0 46 47 1 0 47 48 2 0 47 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 1 61 1 0 1 62 1 0 1 63 1 0 2 64 1 0 2 65 1 0 3 66 1 0 3 67 1 0 4 68 1 0 4 69 1 0 5 70 1 0 5 71 1 0 6 72 1 0 6 73 1 0 7 74 1 0 7 75 1 0 8 76 1 0 8 77 1 0 9 78 1 0 9 79 1 0 10 80 1 0 10 81 1 0 11 82 1 0 11 83 1 0 12 84 1 0 12 85 1 0 13 86 1 0 13 87 1 0 14 88 1 0 14 89 1 0 15 90 1 0 15 91 1 0 16 92 1 0 16 93 1 0 17 94 1 0 17 95 1 0 18 96 1 0 18 97 1 0 19 98 1 0 19 99 1 0 20100 1 0 20101 1 0 24102 1 0 24103 1 0 25104 1 1 26105 1 0 26106 1 0 30107 1 0 30108 1 0 31109 1 0 31110 1 0 32111 1 0 32112 1 0 33113 1 0 33114 1 0 34115 1 0 34116 1 0 35117 1 0 35118 1 0 36119 1 0 36120 1 0 37121 1 0 37122 1 0 38123 1 0 38124 1 0 39125 1 0 39126 1 0 40127 1 0 40128 1 0 41129 1 0 41130 1 0 42131 1 0 42132 1 0 43133 1 0 43134 1 0 44135 1 0 44136 1 0 45137 1 0 45138 1 0 45139 1 0 49140 1 0 49141 1 0 50142 1 0 50143 1 0 51144 1 0 51145 1 0 52146 1 0 52147 1 0 53148 1 0 53149 1 0 54150 1 0 54151 1 0 55152 1 0 55153 1 0 56154 1 0 56155 1 0 57156 1 0 57157 1 0 58158 1 0 58159 1 0 59160 1 0 59161 1 0 60162 1 0 60163 1 0 60164 1 0 M END