HMDB0056102 RDKit 3D DG(22:0/0:0/22:2n6) 140139 0 0 0 0 0 0 0 0999 V2000 -0.0869 7.0372 5.4807 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0161 6.4406 4.1037 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2795 6.7727 3.3937 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5610 6.3979 4.0139 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8081 4.9322 4.2476 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8725 4.2503 5.1274 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1863 3.2031 4.7874 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1723 2.4684 3.5047 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1574 2.4758 2.8646 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7678 1.3302 2.6807 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3033 0.0003 3.0349 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2470 -0.8049 1.7330 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8033 -0.1578 0.8600 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7991 -0.9363 -0.4433 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8519 -0.4738 -1.3837 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8487 -1.1617 -2.7236 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5610 -0.8645 -3.4878 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5459 -1.5013 -4.8487 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5469 -2.9813 -4.8011 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6496 -3.6017 -6.1914 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5596 -5.0996 -6.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5863 -5.5743 -5.0382 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7704 -5.6936 -5.3728 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2236 -5.8824 -3.7484 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0365 -6.3192 -2.6967 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1409 -6.5612 -1.4633 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4754 -5.3443 -1.2609 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0067 -6.8320 -0.2999 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4752 -7.0570 0.9216 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6494 -6.2518 1.6459 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2993 -5.1610 1.1854 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1372 -6.6343 2.9889 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9503 -5.8303 3.5495 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7317 -4.3689 3.7598 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9341 -3.7253 4.4018 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2319 -3.8231 3.7224 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5573 -3.2063 2.4545 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8125 -3.4825 1.1990 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5276 -2.7723 0.0353 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8331 -2.9460 -1.2812 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6230 -2.3669 -2.4068 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9721 -0.9518 -2.4052 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8902 0.0794 -2.4917 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5851 1.4297 -2.4696 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7572 2.6179 -2.6320 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6564 2.8728 -1.6453 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0211 4.2082 -2.0591 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1062 4.6148 -1.1856 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2425 3.6263 -1.2181 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3773 4.0751 -0.3164 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5409 3.1233 -0.3211 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1770 2.9317 -1.6601 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8939 7.4309 5.8370 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8788 7.7969 5.5115 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3550 6.2043 6.1857 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2932 5.3943 4.0951 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8059 6.9675 3.4864 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2155 6.2305 2.3917 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2818 7.8587 3.0480 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7978 6.9974 4.9359 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3802 6.7228 3.2919 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8456 4.7746 4.6741 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7670 4.4774 3.2264 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7707 4.6835 6.1452 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5149 2.8194 5.5969 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6262 1.4757 3.6606 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8487 2.9750 2.7910 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6397 3.4200 2.5428 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7772 1.3663 2.1919 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6706 -0.1372 3.4735 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1160 -0.5073 3.6405 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2275 -0.8460 1.2477 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1615 -1.7958 2.0025 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8061 -0.3101 1.3195 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6317 0.8995 0.6886 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9959 -2.0002 -0.1595 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1921 -0.8739 -0.8783 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8255 0.6132 -1.5927 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8930 -0.6528 -0.9660 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9109 -2.2664 -2.6176 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7000 -0.8510 -3.3564 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2757 -1.2620 -2.8599 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3867 0.2275 -3.5637 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4628 -1.0965 -5.3738 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3244 -1.1537 -5.4531 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3514 -3.3598 -4.1801 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4108 -3.3294 -4.3663 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2687 -3.3023 -6.7597 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5710 -3.3178 -6.7178 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4760 -5.3045 -5.6396 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6376 -5.6335 -6.9862 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4702 -7.2993 -3.0156 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8874 -5.6717 -2.4566 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4455 -7.3653 -1.7629 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1221 -4.5799 -1.4049 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7790 -6.0134 -0.2692 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6298 -7.7429 -0.5761 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1682 -7.7251 3.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0638 -6.6407 3.6430 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1878 -6.2647 4.5710 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9335 -6.0114 3.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1050 -4.3067 4.5233 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4827 -3.8644 2.8506 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7158 -2.6277 4.5376 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9719 -4.1263 5.4605 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0450 -3.4783 4.4692 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5345 -4.9567 3.6867 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5902 -2.0602 2.6375 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6694 -3.4061 2.2609 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8954 -4.5650 0.9665 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7730 -3.1806 1.1584 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5286 -1.6933 0.3094 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5796 -3.1168 -0.0166 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7834 -2.6277 -1.2479 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7867 -4.0624 -1.4709 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1651 -2.6408 -3.4046 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6006 -2.9521 -2.4287 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5870 -0.6690 -1.4967 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6645 -0.7626 -3.2724 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2813 0.0026 -1.5715 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2467 -0.0001 -3.3639 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1707 1.4793 -1.5126 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3507 1.4151 -3.2982 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4421 3.5220 -2.5773 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3676 2.6803 -3.6893 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0663 3.0041 -0.6386 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8605 2.1192 -1.6833 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6791 4.1072 -3.1256 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8213 4.9852 -2.0920 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4837 5.6200 -1.4974 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2343 4.7475 -0.1387 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5995 3.5227 -2.2541 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8909 2.6460 -0.8666 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7123 5.0651 -0.6292 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0232 4.1552 0.7302 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3185 3.5566 0.3493 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2691 2.1345 0.1321 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4675 2.8153 -2.4836 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7757 1.9811 -1.6312 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9278 3.7290 -1.8917 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 2 0 7 8 1 0 8 9 1 0 9 10 2 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 1 0 22 23 2 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 26 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 30 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 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 1 53 1 0 1 54 1 0 1 55 1 0 2 56 1 0 2 57 1 0 3 58 1 0 3 59 1 0 4 60 1 0 4 61 1 0 5 62 1 0 5 63 1 0 6 64 1 0 7 65 1 0 8 66 1 0 8 67 1 0 9 68 1 0 10 69 1 0 11 70 1 0 11 71 1 0 12 72 1 0 12 73 1 0 13 74 1 0 13 75 1 0 14 76 1 0 14 77 1 0 15 78 1 0 15 79 1 0 16 80 1 0 16 81 1 0 17 82 1 0 17 83 1 0 18 84 1 0 18 85 1 0 19 86 1 0 19 87 1 0 20 88 1 0 20 89 1 0 21 90 1 0 21 91 1 0 25 92 1 0 25 93 1 0 26 94 1 6 27 95 1 0 28 96 1 0 28 97 1 0 32 98 1 0 32 99 1 0 33100 1 0 33101 1 0 34102 1 0 34103 1 0 35104 1 0 35105 1 0 36106 1 0 36107 1 0 37108 1 0 37109 1 0 38110 1 0 38111 1 0 39112 1 0 39113 1 0 40114 1 0 40115 1 0 41116 1 0 41117 1 0 42118 1 0 42119 1 0 43120 1 0 43121 1 0 44122 1 0 44123 1 0 45124 1 0 45125 1 0 46126 1 0 46127 1 0 47128 1 0 47129 1 0 48130 1 0 48131 1 0 49132 1 0 49133 1 0 50134 1 0 50135 1 0 51136 1 0 51137 1 0 52138 1 0 52139 1 0 52140 1 0 M END