HMDB0071066 RDKit 3D TG(i-24:0/14:0/15:0) 170169 0 0 0 0 0 0 0 0999 V2000 5.6107 5.3081 -1.7010 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6606 4.8733 -2.7385 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4801 4.1068 -2.2824 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7499 2.8442 -1.5900 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3264 2.7587 -0.2386 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5593 3.1479 0.9610 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9499 4.4619 1.1157 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4135 4.7526 2.4799 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3444 4.0337 3.1245 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0088 4.1823 2.5293 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0591 3.3706 3.3325 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9756 3.7213 4.7610 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8997 3.1366 5.7190 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3255 3.4056 5.7716 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3072 3.1313 4.8032 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5130 3.6358 5.0428 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2830 2.4244 3.6315 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5050 2.3109 2.8749 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3092 1.5709 1.6088 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.5622 1.5062 0.7740 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2754 0.9258 -0.5010 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2864 0.8008 -1.4368 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4367 1.2362 -0.9986 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2740 0.2890 -2.7840 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5141 -0.8970 -3.1815 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0257 -0.8844 -2.9762 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4085 -2.1226 -3.6414 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9138 -2.1364 -3.4464 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2856 -3.2575 -4.2522 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7658 -3.3244 -4.0767 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2039 -4.3397 -5.0236 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2368 -4.5784 -5.0399 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9791 -5.2408 -3.9919 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9472 -4.7441 -2.5907 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9631 -5.6194 -1.8266 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0496 -5.3621 -0.3883 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4077 -3.9123 -0.0887 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5269 -3.7823 1.4413 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8104 -2.3805 1.8192 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9958 -2.0703 3.2554 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2167 -2.5148 3.9736 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5837 -3.9395 3.9464 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7851 -4.3311 4.7841 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6577 -4.1683 6.2478 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5119 -4.9943 6.8290 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7159 -2.7965 6.8129 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8008 0.2734 1.8907 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6149 -0.1279 1.3171 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0915 0.7641 0.5532 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9589 -1.4269 1.5092 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7057 -1.5125 0.6752 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6398 -0.5785 1.1174 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5685 -0.6329 0.1798 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1370 -0.1252 -1.1805 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2223 1.3211 -1.1519 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7740 1.8230 -2.4995 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1571 1.6288 -3.6280 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2341 2.1910 -4.9364 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4671 1.8113 -5.6260 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7906 2.1233 -5.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0341 3.6034 -4.8021 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9648 4.4419 -6.0423 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0364 6.3102 -2.0636 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4868 4.6113 -1.6346 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2376 5.4865 -0.6941 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2770 5.7419 -3.3598 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2187 4.2523 -3.5152 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8248 3.8399 -3.1861 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7768 4.7392 -1.6771 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3354 2.1237 -2.2856 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7495 2.2819 -1.5666 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3588 3.2268 -0.1961 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 1.6424 -0.1248 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2966 2.9828 1.8470 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8144 2.2992 1.1313 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5784 5.2827 0.7813 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0355 4.4776 0.4102 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1415 5.8675 2.4567 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3379 4.7948 3.1648 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2372 4.5298 4.1668 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5654 2.9755 3.4259 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0626 3.7926 1.5159 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3837 5.2198 2.5783 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9654 2.3073 3.1581 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0153 3.7273 2.9079 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0752 3.3629 5.0995 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8439 4.8480 4.9090 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5012 3.3389 6.7903 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7658 1.9820 5.7127 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6751 2.8828 6.7738 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4619 4.5140 6.1752 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8623 3.3718 2.7156 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2958 1.8421 3.5091 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5815 2.1514 0.9615 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8432 2.5755 0.5334 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3921 1.0261 1.2929 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9876 1.1356 -3.5255 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3635 0.1202 -3.1464 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6556 -1.0967 -4.2926 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9148 -1.8337 -2.7059 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7454 -0.9102 -1.9071 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6242 -0.0103 -3.5025 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6796 -2.0913 -4.7039 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8631 -3.0463 -3.2054 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4850 -1.1469 -3.7094 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6527 -2.3332 -2.3967 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7286 -4.2299 -4.0076 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4716 -3.0209 -5.3136 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5132 -3.5654 -3.0469 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3175 -2.3266 -4.3157 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5715 -4.0499 -6.0569 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7128 -5.3432 -4.8822 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7465 -3.5599 -5.2442 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4835 -5.0963 -6.0447 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0873 -5.2297 -4.2857 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7598 -6.3704 -3.9915 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2618 -3.7079 -2.5181 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9635 -4.8735 -2.0765 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7635 -6.6975 -2.0783 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9762 -5.4365 -2.2828 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8351 -6.0176 0.0442 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1116 -5.6376 0.1683 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6490 -3.2228 -0.4438 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4085 -3.7204 -0.4941 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4984 -4.1079 1.8114 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2090 -4.5176 1.8134 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9028 -1.7711 1.4861 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6926 -1.9836 1.2273 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0609 -2.4653 3.7711 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8941 -0.9545 3.4548 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1428 -2.1084 5.0302 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0706 -1.8587 3.5607 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0032 -4.1220 2.8813 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7439 -4.6070 4.0667 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1111 -5.3424 4.4947 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6141 -3.6386 4.4507 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5833 -4.7101 6.6751 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3053 -5.8816 6.1899 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6403 -4.3179 6.9463 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7668 -5.3737 7.8346 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4159 -2.8124 7.7100 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1924 -2.0686 6.1356 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7555 -2.4480 7.2668 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5782 -1.4212 2.5812 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6083 -2.2974 1.4168 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0539 -1.2880 -0.3705 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2812 -2.5603 0.6945 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9744 0.4449 1.1855 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3103 -0.9684 2.1447 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9533 -1.6644 0.1214 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3000 0.1046 0.5843 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6952 -0.7165 -1.6030 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9830 -0.2970 -1.9167 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9589 1.5469 -0.3828 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6886 1.9419 -0.9070 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6754 1.1711 -2.6877 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0836 2.8555 -2.3975 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3137 0.5141 -3.7967 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1937 1.9779 -3.3576 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1924 3.3379 -4.7839 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6703 2.0773 -5.6490 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3763 2.1834 -6.6930 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4532 0.6725 -5.7642 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5762 1.8627 -5.8578 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0526 1.5626 -4.1843 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2880 4.0120 -4.0809 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0275 3.7523 -4.3225 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3043 4.0016 -6.8026 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9850 4.6789 -6.4332 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5241 5.4297 -5.7712 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 2 0 15 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 22 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 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 44 46 1 0 19 47 1 0 47 48 1 0 48 49 2 0 48 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 1 63 1 0 1 64 1 0 1 65 1 0 2 66 1 0 2 67 1 0 3 68 1 0 3 69 1 0 4 70 1 0 4 71 1 0 5 72 1 0 5 73 1 0 6 74 1 0 6 75 1 0 7 76 1 0 7 77 1 0 8 78 1 0 8 79 1 0 9 80 1 0 9 81 1 0 10 82 1 0 10 83 1 0 11 84 1 0 11 85 1 0 12 86 1 0 12 87 1 0 13 88 1 0 13 89 1 0 14 90 1 0 14 91 1 0 18 92 1 0 18 93 1 0 19 94 1 6 20 95 1 0 20 96 1 0 24 97 1 0 24 98 1 0 25 99 1 0 25100 1 0 26101 1 0 26102 1 0 27103 1 0 27104 1 0 28105 1 0 28106 1 0 29107 1 0 29108 1 0 30109 1 0 30110 1 0 31111 1 0 31112 1 0 32113 1 0 32114 1 0 33115 1 0 33116 1 0 34117 1 0 34118 1 0 35119 1 0 35120 1 0 36121 1 0 36122 1 0 37123 1 0 37124 1 0 38125 1 0 38126 1 0 39127 1 0 39128 1 0 40129 1 0 40130 1 0 41131 1 0 41132 1 0 42133 1 0 42134 1 0 43135 1 0 43136 1 0 44137 1 0 45138 1 0 45139 1 0 45140 1 0 46141 1 0 46142 1 0 46143 1 0 50144 1 0 50145 1 0 51146 1 0 51147 1 0 52148 1 0 52149 1 0 53150 1 0 53151 1 0 54152 1 0 54153 1 0 55154 1 0 55155 1 0 56156 1 0 56157 1 0 57158 1 0 57159 1 0 58160 1 0 58161 1 0 59162 1 0 59163 1 0 60164 1 0 60165 1 0 61166 1 0 61167 1 0 62168 1 0 62169 1 0 62170 1 0 M END