HMDB0068686 RDKit 3D TG(i-22:0/15:0/i-15:0) 167166 0 0 0 0 0 0 0 0999 V2000 6.5545 -1.7996 -1.3581 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6659 -2.4713 -2.4138 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5840 -3.2796 -1.6843 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8202 -2.2812 -0.8601 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6944 -2.9308 -0.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0336 -1.8353 0.7072 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9063 -2.2571 1.5860 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1749 -2.8949 0.7454 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3374 -3.3561 1.5902 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9930 -2.2701 2.3549 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6112 -1.1753 1.4684 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1926 -0.1449 2.3845 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8723 1.0258 1.8333 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1725 1.9511 0.9281 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7863 1.4395 -0.3973 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2582 0.3814 -0.8736 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8675 2.0926 -1.2211 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5032 1.6002 -2.4858 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9355 2.4974 -3.5578 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4371 3.8011 -3.5917 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8779 4.5983 -4.6363 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7114 4.0265 -5.4513 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5473 5.9684 -4.9539 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5930 6.7096 -4.1108 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7906 6.1305 -3.9792 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6095 7.1102 -3.1988 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1913 7.4526 -1.8400 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2226 6.3540 -0.7995 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7587 6.9493 0.4925 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8063 6.0849 1.6957 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2470 5.6529 1.9650 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3028 4.8937 3.2416 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4865 3.6393 3.2888 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6060 3.0162 4.6845 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9916 2.6605 5.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6983 1.6469 4.2699 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2216 0.2366 4.3196 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3679 -0.3571 5.7134 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9600 -1.7835 5.7052 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5678 -2.1620 5.4198 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5187 -1.7541 6.3910 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8205 -2.2927 5.8557 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3312 -0.2886 6.5775 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0550 1.1497 -2.5651 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1693 0.7092 -3.9158 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3615 0.1861 -4.3353 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2716 0.1024 -3.4402 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6667 -0.2748 -5.6998 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0950 -1.5956 -6.0728 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5157 -2.7438 -5.1966 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8845 -4.0500 -5.7001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2562 -5.1992 -4.8470 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9313 -5.1974 -3.4142 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4467 -5.1562 -2.9231 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2745 -3.9733 -3.2473 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6767 -4.1053 -2.6070 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4427 -2.8617 -2.9952 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8219 -2.9816 -2.3784 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7055 -1.8115 -2.6820 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0387 -2.0625 -2.0091 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8326 -1.5049 -4.1459 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1006 -0.8597 -0.9868 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5408 -1.5671 -1.7692 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6893 -2.4929 -0.5094 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2600 -3.1018 -3.0742 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1919 -1.6476 -2.9835 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0985 -4.0431 -1.0883 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9560 -3.7124 -2.4886 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4837 -1.7826 -0.1469 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3200 -1.5819 -1.5579 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9431 -3.3248 -0.7985 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0882 -3.7447 0.5539 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7338 -1.0480 -0.0332 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8241 -1.3332 1.3252 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5276 -1.3978 2.1704 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3209 -2.9707 2.3323 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5296 -2.2281 -0.0513 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2652 -3.7907 0.2646 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0950 -3.7838 0.8732 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0636 -4.1573 2.2733 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8079 -2.6971 2.9696 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2759 -1.7957 3.0681 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7308 -0.7331 0.9656 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3680 -1.6220 0.8111 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3643 0.1956 3.0935 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9371 -0.6383 3.1045 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2745 1.6164 2.7234 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8404 0.7367 1.3119 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9010 2.7948 0.7033 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3162 2.4909 1.3965 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1172 0.6399 -2.6122 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6879 2.0173 -4.5402 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0697 2.4949 -3.5597 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3142 6.0866 -6.0616 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5325 6.5474 -4.8845 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9580 6.8604 -3.0553 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5083 7.7507 -4.5082 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7137 5.1923 -3.4287 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2355 6.0451 -4.9809 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7167 8.0891 -3.7686 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6949 6.7629 -3.1336 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1985 7.9843 -1.7899 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9144 8.2314 -1.4480 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2490 5.9518 -0.7512 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5437 5.5397 -1.0903 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3172 7.2582 0.3383 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3231 7.8908 0.7408 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4223 6.5457 2.6048 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2342 5.1528 1.5191 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5164 4.9413 1.1340 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9416 6.4901 1.9162 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3793 4.5833 3.4396 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0709 5.5747 4.0988 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8069 2.9587 2.5007 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4223 3.8934 3.1148 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2995 3.8652 5.3704 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8307 2.2779 4.7760 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9388 2.3078 6.1403 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6176 3.5774 5.1070 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7633 1.9286 3.1919 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7683 1.6364 4.6080 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2434 0.0527 3.8937 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9508 -0.3572 3.6915 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9206 0.2688 6.4835 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4777 -0.3516 5.9620 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3711 -2.3340 6.6118 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5884 -2.2674 4.8729 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2467 -1.7733 4.4203 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4576 -3.2870 5.2932 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7165 -2.2702 7.3612 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3847 -2.7689 6.7034 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4496 -1.4806 5.4536 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6516 -3.0249 5.0514 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7783 -0.0893 6.7155 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8098 0.1272 7.4922 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6898 0.2127 5.6744 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1354 0.2823 -1.9245 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6058 1.9989 -2.3917 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3436 0.4798 -6.4738 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7683 -0.3393 -5.8332 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0285 -1.5636 -6.1617 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4290 -1.8549 -7.1104 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6108 -2.8906 -5.1818 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1856 -2.6272 -4.1454 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4359 -4.2709 -6.7085 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1384 -3.9468 -6.0363 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4000 -5.2632 -4.9060 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9561 -6.1832 -5.3219 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5170 -6.0643 -2.9587 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4765 -4.3035 -2.9571 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0066 -6.1272 -3.1578 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4001 -5.2177 -1.7810 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8781 -3.0178 -2.8777 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4754 -3.8625 -4.3246 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5410 -4.2084 -1.5273 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1139 -5.0161 -3.0182 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5110 -2.8624 -4.1003 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9817 -1.9430 -2.6041 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3223 -3.9221 -2.6564 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6679 -2.9987 -1.2761 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2974 -0.8800 -2.2004 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8054 -2.4413 -2.7181 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4615 -1.1127 -1.5894 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9754 -2.7777 -1.1723 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0836 -2.3716 -4.7679 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6445 -0.7527 -4.2579 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9034 -0.9839 -4.4700 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 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 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 41 43 1 0 18 44 1 0 44 45 1 0 45 46 1 0 46 47 2 0 46 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 59 61 1 0 1 62 1 0 1 63 1 0 1 64 1 0 2 65 1 0 2 66 1 0 3 67 1 0 3 68 1 0 4 69 1 0 4 70 1 0 5 71 1 0 5 72 1 0 6 73 1 0 6 74 1 0 7 75 1 0 7 76 1 0 8 77 1 0 8 78 1 0 9 79 1 0 9 80 1 0 10 81 1 0 10 82 1 0 11 83 1 0 11 84 1 0 12 85 1 0 12 86 1 0 13 87 1 0 13 88 1 0 14 89 1 0 14 90 1 0 18 91 1 6 19 92 1 0 19 93 1 0 23 94 1 0 23 95 1 0 24 96 1 0 24 97 1 0 25 98 1 0 25 99 1 0 26100 1 0 26101 1 0 27102 1 0 27103 1 0 28104 1 0 28105 1 0 29106 1 0 29107 1 0 30108 1 0 30109 1 0 31110 1 0 31111 1 0 32112 1 0 32113 1 0 33114 1 0 33115 1 0 34116 1 0 34117 1 0 35118 1 0 35119 1 0 36120 1 0 36121 1 0 37122 1 0 37123 1 0 38124 1 0 38125 1 0 39126 1 0 39127 1 0 40128 1 0 40129 1 0 41130 1 0 42131 1 0 42132 1 0 42133 1 0 43134 1 0 43135 1 0 43136 1 0 44137 1 0 44138 1 0 48139 1 0 48140 1 0 49141 1 0 49142 1 0 50143 1 0 50144 1 0 51145 1 0 51146 1 0 52147 1 0 52148 1 0 53149 1 0 53150 1 0 54151 1 0 54152 1 0 55153 1 0 55154 1 0 56155 1 0 56156 1 0 57157 1 0 57158 1 0 58159 1 0 58160 1 0 59161 1 0 60162 1 0 60163 1 0 60164 1 0 61165 1 0 61166 1 0 61167 1 0 M END