HMDB0056122 RDKit 3D DG(24:0/0:0/20:2n6) 140139 0 0 0 0 0 0 0 0999 V2000 -18.1107 1.8319 -1.0917 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.0820 0.9662 -1.7503 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.2790 0.1294 -0.7876 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.5287 0.9709 0.2102 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.7234 0.0863 1.1644 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.5807 -0.8409 1.9114 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.4680 -2.1545 1.8500 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.4660 -2.8698 1.0227 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5921 -3.7081 1.8484 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2939 -3.5554 1.9229 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5503 -2.5364 1.2016 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7861 -1.6070 2.1689 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0810 -0.5406 1.3516 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2975 0.4016 2.1982 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5669 1.4728 1.5121 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3745 1.3679 0.7167 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1308 0.4369 -0.3832 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8209 -0.9862 -0.0733 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4912 -1.0910 0.7051 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5000 -0.4738 -0.2573 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9017 0.5612 0.0529 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3227 -1.0972 -1.4321 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4983 -0.7489 -2.4606 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0493 -0.9133 -2.2347 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7174 -2.2266 -1.9488 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3605 0.1352 -1.4479 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0317 0.2227 -1.7725 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9167 -0.7759 -1.5655 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5960 -1.8541 -1.0469 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3619 -0.5924 -1.9870 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6748 0.8250 -2.2843 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5629 1.6977 -1.0801 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5942 1.2584 -0.0612 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9904 1.3415 -0.6590 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3377 2.7591 -1.0849 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3645 3.7159 0.0231 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3608 3.6028 1.1061 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7764 3.8191 0.8341 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5983 3.0583 -0.0796 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8428 1.6108 0.1159 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5282 1.3153 1.4420 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8546 -0.0864 1.7025 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7137 -0.8931 0.8466 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1296 -0.5458 0.5800 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3266 0.7029 -0.1888 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7436 1.0792 -0.3958 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6547 0.2302 -1.1339 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0444 -1.1160 -0.6764 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6790 -1.0695 0.6973 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0847 -2.4074 1.1997 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0921 -3.0261 0.2770 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4852 -4.3946 0.8542 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.3704 1.5006 -0.0666 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.8047 2.9200 -1.0937 H 0 0 0 0 0 0 0 0 0 0 0 0 -19.0344 1.8116 -1.7023 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.5956 0.2634 -2.4507 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.4162 1.6036 -2.3572 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.9328 -0.5828 -0.2459 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.5626 -0.4726 -1.3786 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.7765 1.5806 -0.3594 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.1606 1.6746 0.7503 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.8502 -0.3445 0.6807 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.2998 0.8134 1.9275 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.3801 -0.4647 2.5763 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.1418 -2.7959 2.4341 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.9272 -2.2805 0.3033 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.0993 -3.5852 0.3751 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.1082 -4.5030 2.4254 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7597 -4.2715 2.5929 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0795 -1.9127 0.4885 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7706 -3.0850 0.5802 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0211 -2.2446 2.6539 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4554 -1.2152 2.9324 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9722 0.0348 0.8902 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5679 -0.9340 0.5101 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0725 0.9184 2.8620 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6769 -0.1442 2.9620 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3359 2.0601 0.8575 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3430 2.3317 2.2857 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4729 1.3636 1.4481 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1971 2.4372 0.2750 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0825 0.3997 -1.0176 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3848 0.8358 -1.1388 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5679 -1.5825 0.3834 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5597 -1.4687 -1.0655 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2674 -2.1497 0.8051 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5199 -0.6008 1.6686 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7294 0.3014 -2.8563 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7511 -1.4595 -3.3270 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5562 -0.8314 -3.3241 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4451 -2.6421 -1.4029 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7999 1.1197 -1.6521 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4201 -0.0457 -0.3387 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9641 -1.0778 -1.2025 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4296 -1.1963 -2.9506 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8977 1.2030 -3.0171 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6317 0.9631 -2.8353 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5721 2.7595 -1.3181 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5740 1.4555 -0.5973 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5722 1.8565 0.8648 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4045 0.2164 0.2074 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6818 1.0741 0.1656 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1436 0.6720 -1.4988 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1851 2.6819 -1.7538 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4799 3.0725 -1.7621 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4141 4.7575 -0.4345 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3512 3.7215 0.5084 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0545 4.4185 1.8504 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1604 2.6825 1.7552 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3463 3.8358 1.8423 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8791 4.9387 0.5711 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3172 3.2311 -1.1623 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6718 3.5085 -0.0994 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9897 0.9352 -0.0580 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5790 1.3056 -0.6790 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6971 1.5562 2.2417 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2833 2.0521 1.7309 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2725 -0.1317 2.7595 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8510 -0.6246 1.8574 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7271 -1.9463 1.3118 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2593 -1.1215 -0.1653 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7053 -0.5624 1.5409 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5395 -1.4065 -0.0452 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7506 1.5834 0.2384 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8141 0.6187 -1.2172 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8084 2.1250 -0.8768 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2471 1.2924 0.6210 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6225 0.8085 -1.2875 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2479 0.1121 -2.1968 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4197 -1.9686 -0.8615 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9758 -1.3697 -1.3512 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0804 -0.5488 1.4531 H 0 0 0 0 0 0 0 0 0 0 0 0 16.6135 -0.4402 0.5824 H 0 0 0 0 0 0 0 0 0 0 0 0 16.5587 -2.2386 2.2121 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2308 -3.0819 1.4126 H 0 0 0 0 0 0 0 0 0 0 0 0 16.6470 -3.1486 -0.7275 H 0 0 0 0 0 0 0 0 0 0 0 0 18.0280 -2.4399 0.2352 H 0 0 0 0 0 0 0 0 0 0 0 0 17.9501 -4.1505 1.8545 H 0 0 0 0 0 0 0 0 0 0 0 0 16.5978 -5.0355 0.9503 H 0 0 0 0 0 0 0 0 0 0 0 0 18.2697 -4.7903 0.1792 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 2 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 24 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 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 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 23 88 1 0 23 89 1 0 24 90 1 6 25 91 1 0 26 92 1 0 26 93 1 0 30 94 1 0 30 95 1 0 31 96 1 0 31 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