HMDB0065297 RDKit 3D TG(i-21:0/13:0/a-21:0)[rac] 176175 0 0 0 0 0 0 0 0999 V2000 -6.3637 2.1866 7.4134 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6011 3.1655 6.2943 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4816 3.1605 5.2752 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2065 3.5195 5.9541 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9991 3.5874 5.0914 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6633 2.2902 4.3726 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4064 2.4914 3.5768 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9365 1.2863 2.8115 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7066 0.1143 3.7600 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1293 -1.0894 3.0513 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0363 -2.1996 4.0617 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3006 -2.7032 4.5943 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0813 -3.3099 3.5082 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8651 -4.5548 3.3081 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0078 -2.6975 2.6863 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6244 -3.5397 1.6778 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1098 -3.4580 1.8197 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6246 -2.1420 1.6178 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9916 -1.9373 1.7433 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6728 -2.9839 2.0460 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6874 -0.6531 1.5598 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0097 0.4030 2.3961 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6280 1.7268 2.3256 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8140 2.4807 1.1047 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7085 2.9647 0.2610 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8474 1.8842 -0.2768 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7804 2.4504 -1.2285 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9754 1.2546 -1.6921 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9157 1.6500 -2.6861 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9212 2.6472 -2.1601 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9220 3.0427 -3.2076 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0849 1.9583 -3.7644 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8139 1.2495 -2.8030 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8152 2.1935 -2.1528 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6845 2.8603 -3.1972 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6600 3.7735 -2.4965 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5605 4.4960 -3.4635 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4005 3.6008 -4.3190 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2269 4.5036 -5.2291 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4022 2.8326 -3.4593 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1893 -2.9537 0.3478 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6385 -3.7779 -0.7427 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2607 -3.3836 -1.9964 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5739 -2.3196 -2.1413 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5832 -4.1227 -3.2658 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6205 -5.3115 -3.3619 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1775 -4.7952 -3.2581 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7873 -3.9200 -4.3839 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4682 -3.1743 -4.2853 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7871 -3.7704 -4.0562 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9909 -4.5434 -2.8093 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4503 -4.9481 -2.5364 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2874 -3.7248 -2.3654 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7392 -4.0291 -1.9660 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4508 -2.6987 -1.7916 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8618 -2.8133 -1.3213 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9399 -3.5324 0.0209 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1183 -2.8648 1.0669 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5093 -1.4353 1.3506 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5771 -0.8733 2.4130 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9541 0.5504 2.7075 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8091 1.3159 1.3828 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9697 1.2108 3.6546 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8572 0.5302 4.9820 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8700 2.6887 8.2860 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6631 1.3659 7.1029 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3170 1.7794 7.8055 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6964 4.1789 6.7612 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5820 2.9084 5.8367 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7492 3.8337 4.4608 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4736 2.1286 4.8531 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0338 2.8802 6.8465 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3544 4.5556 6.3785 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1256 3.8071 5.7476 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0600 4.4366 4.3781 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5156 1.4708 5.0778 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4872 2.1117 3.6407 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5559 2.8117 4.2509 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4966 3.3238 2.8432 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7290 0.9561 2.1114 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0177 1.5711 2.2828 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0697 0.4358 4.5026 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6533 -0.1462 4.2414 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8187 -0.8556 2.5482 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8782 -1.4093 2.2874 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6317 -1.8764 4.9419 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5978 -3.0691 3.6205 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0146 -3.4751 5.3665 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8584 -1.8926 5.0536 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2860 -4.5758 1.7486 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3659 -3.8127 2.8498 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5861 -4.1806 1.1178 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7227 -0.7645 1.9527 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6745 -0.4143 0.4795 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2159 0.0317 3.4737 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9339 0.2900 2.3246 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0256 2.3942 3.0373 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6156 1.6636 2.9115 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4141 3.4262 1.4032 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5687 2.0101 0.3902 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0479 3.6962 0.8385 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1390 3.6162 -0.5542 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4504 1.1902 -0.8777 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2618 1.4432 0.5342 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2104 3.0380 -2.0395 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1159 3.0819 -0.5832 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5763 0.7439 -0.8098 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6710 0.5572 -2.1998 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3866 0.6981 -2.9792 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4219 1.9935 -3.6039 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4659 2.2570 -1.2331 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4809 3.5586 -1.8636 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3253 3.8841 -2.8069 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5167 3.4740 -4.0510 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7122 1.1750 -4.2534 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5233 2.3806 -4.5846 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4239 0.5167 -3.3728 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2368 0.6960 -2.0608 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3395 2.9198 -1.4827 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4959 1.5464 -1.5448 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0198 3.4894 -3.8286 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1752 2.0422 -3.7610 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0788 4.5307 -1.9466 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2827 3.2208 -1.7628 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2765 5.0757 -2.8069 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0094 5.2123 -4.0931 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8192 2.9316 -4.9651 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7769 4.5015 -6.2571 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2070 5.5569 -4.8888 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2567 4.1760 -5.3567 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1788 1.7340 -3.4723 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3145 3.1940 -2.4173 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4292 2.9151 -3.8690 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6414 -1.9582 0.2739 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1025 -2.8776 0.2364 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6244 -4.4844 -3.2027 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4783 -3.5199 -4.1605 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7352 -5.8278 -4.3283 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8758 -6.0096 -2.5595 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5937 -5.7731 -3.3989 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9193 -4.4400 -2.2655 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8140 -4.4863 -5.3736 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6100 -3.1543 -4.5468 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3348 -2.2556 -3.5960 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5672 -2.6144 -5.2957 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0294 -4.4085 -4.9729 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 -2.9783 -4.1053 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4895 -5.5532 -2.9303 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6373 -4.0567 -1.8995 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4291 -5.5273 -1.5940 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7423 -5.6083 -3.3716 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3817 -3.1631 -3.3315 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8210 -3.0878 -1.5949 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6924 -4.5105 -0.9708 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2305 -4.6621 -2.7083 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4891 -2.2155 -2.8145 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8746 -2.0043 -1.1676 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2681 -1.8090 -1.1863 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4808 -3.3992 -2.0376 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7220 -4.5972 -0.1149 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0054 -3.4637 0.3362 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0250 -2.9640 0.9035 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3205 -3.4230 2.0288 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5196 -0.8195 0.4433 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5289 -1.3935 1.7993 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5888 -1.5191 3.3118 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5632 -0.8482 1.9392 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9668 0.6022 3.1063 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6516 2.3822 1.6500 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7113 1.1868 0.7450 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8876 0.9306 0.9104 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2882 2.2558 3.8205 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9523 1.2630 3.1869 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8149 0.2494 5.4214 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1317 -0.3116 4.9447 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3836 1.2800 5.6798 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 2 0 13 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 1 0 43 44 2 0 43 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 61 63 1 0 63 64 1 0 1 65 1 0 1 66 1 0 1 67 1 0 2 68 1 0 2 69 1 0 3 70 1 0 3 71 1 0 4 72 1 0 4 73 1 0 5 74 1 0 5 75 1 0 6 76 1 0 6 77 1 0 7 78 1 0 7 79 1 0 8 80 1 0 8 81 1 0 9 82 1 0 9 83 1 0 10 84 1 0 10 85 1 0 11 86 1 0 11 87 1 0 12 88 1 0 12 89 1 0 16 90 1 1 17 91 1 0 17 92 1 0 21 93 1 0 21 94 1 0 22 95 1 0 22 96 1 0 23 97 1 0 23 98 1 0 24 99 1 0 24100 1 0 25101 1 0 25102 1 0 26103 1 0 26104 1 0 27105 1 0 27106 1 0 28107 1 0 28108 1 0 29109 1 0 29110 1 0 30111 1 0 30112 1 0 31113 1 0 31114 1 0 32115 1 0 32116 1 0 33117 1 0 33118 1 0 34119 1 0 34120 1 0 35121 1 0 35122 1 0 36123 1 0 36124 1 0 37125 1 0 37126 1 0 38127 1 0 39128 1 0 39129 1 0 39130 1 0 40131 1 0 40132 1 0 40133 1 0 41134 1 0 41135 1 0 45136 1 0 45137 1 0 46138 1 0 46139 1 0 47140 1 0 47141 1 0 48142 1 0 48143 1 0 49144 1 0 49145 1 0 50146 1 0 50147 1 0 51148 1 0 51149 1 0 52150 1 0 52151 1 0 53152 1 0 53153 1 0 54154 1 0 54155 1 0 55156 1 0 55157 1 0 56158 1 0 56159 1 0 57160 1 0 57161 1 0 58162 1 0 58163 1 0 59164 1 0 59165 1 0 60166 1 0 60167 1 0 61168 1 0 62169 1 0 62170 1 0 62171 1 0 63172 1 0 63173 1 0 64174 1 0 64175 1 0 64176 1 0 M END