HMDB0093289 RDKit 3D DG(13:0/i-21:0/0:0) 114113 0 0 0 0 0 0 0 0999 V2000 -11.2469 4.0707 2.3919 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4399 2.6001 1.9710 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4829 2.5005 0.4968 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6899 1.1445 -0.0372 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6738 0.0876 0.0813 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1748 -0.3159 1.4053 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2618 -1.5322 1.2434 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1176 -1.2630 0.3486 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2587 -0.1465 0.8394 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6725 -0.4815 2.1877 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8334 0.6685 2.6587 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7667 1.0756 1.7156 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7707 0.0823 1.3884 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9402 0.3818 0.4241 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5203 -1.1696 1.9274 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4361 -1.9661 1.4039 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7732 -2.3903 0.0214 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8270 -3.5236 0.0854 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9502 -3.1260 0.7189 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6736 -2.9874 -0.6877 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3331 -2.4763 -1.9422 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0418 -1.5032 -2.3242 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2483 -2.9847 -2.8052 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1048 -1.9974 -3.9696 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3638 -0.6623 -3.5192 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8004 -0.7665 -2.9129 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7224 -1.2512 -3.9521 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1185 -1.4853 -3.6022 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0315 -0.4699 -3.0899 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8694 0.1354 -1.7565 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9410 -0.8203 -0.6255 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1052 -1.6729 -0.5003 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4886 -1.3472 -0.3173 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3889 -0.6526 -1.2200 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2538 0.7235 -1.6537 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1844 1.8443 -0.6990 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3586 2.0564 0.1743 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7351 1.0282 1.1632 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0164 1.4611 1.8903 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8926 2.7339 2.6429 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2668 3.0022 3.2967 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8779 2.5810 3.7618 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2791 4.1824 3.4921 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1273 4.6495 1.9990 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2813 4.4606 2.0033 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4510 2.3083 2.3598 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6921 2.0482 2.5066 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2240 3.2439 0.0543 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4734 2.8549 0.0784 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0418 1.2428 -1.1318 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6662 0.7080 0.4153 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8066 0.2944 -0.6444 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1165 -0.8480 -0.4020 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4732 0.4425 1.8567 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9704 -0.5414 2.1331 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9767 -1.8224 2.2691 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9133 -2.3811 0.8768 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4622 -2.1838 0.3166 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4207 -1.0448 -0.7157 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4072 -0.0660 0.0746 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7958 0.8131 0.8651 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5478 -0.5429 2.9097 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1666 -1.4289 2.2412 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5370 1.5042 2.9007 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4033 0.3454 3.6470 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2891 1.4241 0.7567 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2486 2.0145 2.1219 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5104 -1.3437 1.4065 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2545 -2.7842 2.1205 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1735 -1.5882 -0.5730 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3139 -4.3505 0.6315 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0481 -3.7762 -0.9675 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6711 -3.7957 0.6590 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6859 -3.1125 -2.2609 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6120 -3.9331 -3.2721 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3930 -2.4232 -4.8389 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1821 -1.8508 -4.3071 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3620 0.0859 -4.3219 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2307 -0.2844 -2.6821 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7969 -1.4334 -2.0440 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9484 0.2723 -2.5517 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6755 -0.6048 -4.8921 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3068 -2.2838 -4.2632 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6064 -1.9549 -4.5516 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1183 -2.4237 -2.9359 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9939 0.4056 -3.8348 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1178 -0.8113 -3.2614 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5747 0.9626 -1.5970 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8613 0.6712 -1.6816 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8664 -0.1788 0.3278 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9565 -1.4093 -0.5276 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8395 -2.3850 0.4067 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0648 -2.5160 -1.3200 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5804 -0.9215 0.7609 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0241 -2.3702 -0.1045 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2457 -1.2587 -2.2450 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4847 -0.9414 -1.0769 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5793 0.9024 -2.5556 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2801 0.9419 -2.2126 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2124 1.8771 -0.1270 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1002 2.7871 -1.3367 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2137 3.0233 0.7711 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2319 2.3399 -0.4993 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9738 0.9844 2.0221 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8370 0.0000 0.8539 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4203 0.6263 2.5151 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7862 1.6045 1.0737 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6522 3.5598 1.9514 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3565 4.0514 3.6325 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0279 2.9018 2.4653 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4404 2.2415 4.0576 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7657 1.5009 3.9803 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9163 3.0382 3.4530 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2936 3.0935 4.6767 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 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 17 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 40 42 1 0 1 43 1 0 1 44 1 0 1 45 1 0 2 46 1 0 2 47 1 0 3 48 1 0 3 49 1 0 4 50 1 0 4 51 1 0 5 52 1 0 5 53 1 0 6 54 1 0 6 55 1 0 7 56 1 0 7 57 1 0 8 58 1 0 8 59 1 0 9 60 1 0 9 61 1 0 10 62 1 0 10 63 1 0 11 64 1 0 11 65 1 0 12 66 1 0 12 67 1 0 16 68 1 0 16 69 1 0 17 70 1 6 18 71 1 0 18 72 1 0 19 73 1 0 23 74 1 0 23 75 1 0 24 76 1 0 24 77 1 0 25 78 1 0 25 79 1 0 26 80 1 0 26 81 1 0 27 82 1 0 27 83 1 0 28 84 1 0 28 85 1 0 29 86 1 0 29 87 1 0 30 88 1 0 30 89 1 0 31 90 1 0 31 91 1 0 32 92 1 0 32 93 1 0 33 94 1 0 33 95 1 0 34 96 1 0 34 97 1 0 35 98 1 0 35 99 1 0 36100 1 0 36101 1 0 37102 1 0 37103 1 0 38104 1 0 38105 1 0 39106 1 0 39107 1 0 40108 1 0 41109 1 0 41110 1 0 41111 1 0 42112 1 0 42113 1 0 42114 1 0 M END