HMDB0109891 RDKit 3D TG(i-19:0/a-13:0/19:0)[rac] 164163 0 0 0 0 0 0 0 0999 V2000 0.8916 -4.7789 -5.8816 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2495 -5.5952 -5.3189 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0622 -4.6703 -4.4200 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2003 -5.4410 -3.8406 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0376 -4.5810 -2.9310 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6401 -3.4056 -3.6572 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4501 -2.6022 -2.6480 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0916 -1.3928 -3.3320 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9073 -0.6478 -2.2941 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6118 0.5224 -2.8647 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8094 1.6213 -3.4317 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9148 2.3511 -2.4319 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7933 2.8716 -1.3564 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0026 3.7081 -0.3325 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9387 4.1167 0.7409 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5227 4.9663 1.8544 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1253 6.3531 1.6688 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9543 6.8020 0.9101 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6430 6.3278 1.4348 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4846 5.2883 2.0827 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5408 7.1436 1.1672 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2405 6.9408 1.5493 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4940 5.7696 0.9787 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0736 6.0978 -0.3488 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2311 5.4218 -0.7108 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4410 5.5345 -0.0576 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4637 6.3168 0.9605 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7069 4.8720 -0.3889 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9141 3.5170 0.1919 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3062 3.0193 -0.2056 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4925 1.5901 0.3627 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8481 1.1422 0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3050 -0.2099 0.3248 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3851 -0.7344 1.6868 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1762 -0.8197 2.5197 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0515 -1.6161 1.8565 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8823 -1.5610 2.7699 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6223 -2.2270 2.3974 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9575 -1.8648 1.1319 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5554 -2.2993 -0.1514 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8620 -1.6967 -1.3527 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4102 -1.9957 -1.4564 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8631 -1.3032 -2.6994 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6148 -1.5416 -2.8812 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5811 -1.8087 -3.9326 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0631 4.5301 1.1756 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3244 3.4677 1.9228 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3715 3.5296 2.5683 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5324 2.2548 1.9450 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1771 1.2090 0.9510 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1799 0.0856 1.0873 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1597 -0.5236 2.4819 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1927 -1.6402 2.5292 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2686 -2.3057 3.8897 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9522 -2.9036 4.2193 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7933 -3.5883 5.5072 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6301 -4.7449 5.8600 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1187 -4.4957 5.9222 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3140 -6.0343 5.1290 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4576 -5.9374 3.6355 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7720 -4.8664 -5.2064 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6223 -3.7137 -6.0508 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1357 -5.1857 -6.8891 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1236 -6.4080 -4.6533 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9228 -5.9620 -6.1145 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3714 -4.3286 -3.6144 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3752 -3.8139 -5.0399 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8060 -5.8708 -4.6683 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7569 -6.2563 -3.2102 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4149 -4.2379 -2.0644 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8550 -5.1887 -2.4430 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3621 -3.8428 -4.3945 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8672 -2.8131 -4.1450 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2170 -3.2834 -2.2355 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7424 -2.2129 -1.8953 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2737 -0.7937 -3.7440 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7184 -1.7879 -4.1452 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3136 -0.4409 -1.3811 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7008 -1.3747 -1.9586 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2667 0.1339 -3.6938 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3596 0.9222 -2.1247 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5014 2.3793 -3.8481 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2043 1.2641 -4.2926 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0810 1.7305 -2.0906 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4899 3.2190 -2.9866 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5506 3.5327 -1.7959 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2827 2.0493 -0.7800 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5358 4.5176 -0.8733 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2002 3.0256 0.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9022 4.5380 0.2856 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3518 3.1431 1.2056 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3926 4.9927 2.6219 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6804 4.4624 2.4525 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0999 6.9112 2.6864 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0252 6.9092 1.1942 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9516 7.9549 1.0194 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0078 6.6115 -0.1595 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2186 6.8217 2.6781 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3500 7.8500 1.2715 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4465 5.7237 1.6714 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3280 5.8929 -1.1825 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1853 7.2110 -0.3978 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8248 4.8088 -1.5000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5434 5.5689 -0.0834 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9537 3.6368 1.3048 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1411 2.7927 -0.0381 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3424 2.9978 -1.3104 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1056 3.6780 0.1509 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2371 1.7011 1.4125 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6715 1.0256 -0.1332 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5586 1.9501 0.3884 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9457 1.2913 -1.1203 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3833 -0.2618 -0.0843 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8230 -0.9774 -0.3960 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1951 -0.1487 2.2292 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8418 -1.7756 1.6722 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8160 0.1267 2.8848 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3822 -1.4279 3.4653 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7539 -1.0724 0.9294 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3601 -2.6570 1.6786 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1424 -1.9243 3.8073 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6698 -0.4426 2.9075 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7520 -3.3397 2.4080 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9079 -2.0516 3.2565 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9089 -2.3163 1.1513 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7265 -0.7664 1.0529 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6158 -2.2069 -0.2798 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3547 -3.4319 -0.2624 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3614 -2.0236 -2.2992 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9819 -0.5810 -1.2675 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1906 -3.0787 -1.4581 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9031 -1.5167 -0.5828 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0703 -0.2240 -2.5702 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9597 -2.3759 -2.2743 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8083 -1.6914 -3.9593 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2098 -0.6421 -2.5965 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4992 -1.2045 -4.0518 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8011 -2.8976 -3.7998 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8622 -1.7018 -4.7762 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3694 1.8151 2.9651 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5984 2.5173 1.8058 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8484 0.7926 1.0799 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2368 1.5577 -0.1031 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2032 0.5612 1.0115 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1283 -0.6676 0.3026 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1276 -0.8810 2.6316 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4421 0.1858 3.2592 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1770 -1.2586 2.1897 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8768 -2.3746 1.7400 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5838 -1.4972 4.6065 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0925 -3.0437 3.8013 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6087 -3.4641 3.3231 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2237 -2.0235 4.2489 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2887 -3.9029 5.6019 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9055 -2.8266 6.3209 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3522 -4.9866 6.9413 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6850 -4.9259 5.0776 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -5.0199 6.8265 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2863 -3.4366 6.1184 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2797 -6.3849 5.3468 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9814 -6.8497 5.4779 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4798 -5.8324 3.1194 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8357 -6.9430 3.2781 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2302 -5.2249 3.3044 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 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 2 0 26 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 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 43 45 1 0 23 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 57 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 22 98 1 0 22 99 1 0 23100 1 1 24101 1 0 24102 1 0 28103 1 0 28104 1 0 29105 1 0 29106 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 44134 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 58157 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