HMDB0265689 RDKit 3D PA(LTE4/22:1(13Z)) 146145 0 0 0 0 0 0 0 0999 V2000 -14.8253 -1.7055 4.2254 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.0230 -2.1199 3.4343 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.0678 -1.3518 2.1150 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.8725 -1.6342 1.2391 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0975 -0.8035 -0.0518 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0939 0.6292 0.1709 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.3172 1.4805 -0.4127 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2939 1.2880 -1.4030 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0580 0.0196 -2.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9540 -0.6708 -1.9062 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7778 -0.3592 -1.2318 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7573 -0.1224 -0.6642 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7725 0.5368 0.0919 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5947 0.0325 0.3225 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 0.5479 1.0504 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.7375 -0.1288 2.4204 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.1680 -1.7523 2.6474 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2837 -2.3363 1.6360 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9146 -3.7054 2.1502 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0118 -1.6957 1.3428 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0934 -1.5697 2.2776 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5794 -1.1885 0.2241 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1475 -0.6923 -0.8587 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5436 0.7013 -1.0268 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5526 0.8009 -2.6224 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8921 -0.3576 -3.0515 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7602 -0.4923 -4.7033 P 0 0 0 0 0 5 0 0 0 0 0 0 -1.9336 0.1986 -5.3250 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -2.1501 -5.0866 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6583 0.1844 -5.3278 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2630 0.6517 -0.6213 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6743 1.2907 0.0707 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3723 2.3284 0.6830 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0926 0.7224 0.0538 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0043 -0.7986 -0.0944 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2964 -1.3810 -0.5057 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4457 -1.0540 0.3530 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4529 -1.5466 1.7261 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5765 -1.0673 2.5531 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9497 -1.2527 2.0820 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3475 -0.3795 0.9522 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7822 -0.5461 0.4908 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8280 -0.2226 1.5128 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1680 -0.3742 0.8050 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3174 -0.0785 1.6628 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1330 0.9101 1.4007 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0081 1.8234 0.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2490 1.6585 -0.6382 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2895 0.2181 -1.1063 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4530 0.0036 -2.0148 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7453 0.3324 -1.3319 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9746 -0.4977 -0.1069 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2998 -0.1669 0.5721 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4621 -1.0241 1.8022 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4295 0.7816 -0.1510 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.3016 -0.3486 -0.8468 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8767 1.9974 -0.8435 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1084 2.3889 -2.0712 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6825 3.7344 -2.5383 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1512 3.6519 -2.7719 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6976 3.0706 -3.7225 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9910 4.2979 -1.8224 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.4625 -0.7343 3.8292 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.0463 -1.6072 5.3336 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.0091 -2.4258 4.0870 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.9141 -3.2093 3.1852 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.9885 -1.9405 3.9444 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.9946 -1.6596 1.5894 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.1638 -0.2521 2.3406 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.9693 -1.3028 1.7917 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.7509 -2.6759 0.9638 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.5820 -1.2561 -0.8649 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.2042 -1.0629 -0.2682 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.8688 1.0378 0.9256 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.5084 2.5572 -0.0604 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3206 1.8214 -1.1212 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.6135 1.9715 -2.3000 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.8831 -0.3867 -2.6413 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0705 -1.6816 -2.4608 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0311 -0.9624 -2.2742 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4733 -1.4003 -0.3977 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9557 1.5315 0.5267 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4312 -0.9720 -0.1239 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7710 1.6445 1.3155 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0074 -2.5060 2.8608 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5569 -1.7647 3.6381 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8731 -2.6217 0.7107 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4805 -4.2655 1.4282 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7243 -4.1612 2.5671 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9164 -0.8319 -1.7022 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2874 -1.3585 -1.3504 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2021 1.5070 -0.6855 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5829 0.7495 -2.9584 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0158 1.6684 -2.9415 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1525 -2.5854 -4.4547 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7385 1.1503 -5.1924 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5605 1.0624 0.9640 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5344 1.1078 -0.8933 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2436 -0.9578 -0.8966 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5773 -1.2661 0.8319 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1836 -2.4923 -0.5833 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4998 -1.0366 -1.5639 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6311 0.0326 0.3169 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3007 -1.6543 -0.1709 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4454 -2.7045 1.7425 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4965 -1.2773 2.2881 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3506 0.0531 2.7232 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4274 -1.5080 3.6083 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6327 -1.1289 2.9636 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1644 -2.3224 1.7768 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2439 0.7254 1.2774 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7702 -0.4213 0.0345 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8767 0.1486 -0.3842 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8818 -1.5665 0.0855 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7564 -0.8185 2.4283 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7075 0.8276 1.8109 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1857 0.1084 -0.1542 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2468 -1.5113 0.5887 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5359 -0.6871 2.5705 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9941 1.0554 2.0978 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9959 2.8793 0.6463 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1527 1.6981 -0.3999 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2377 2.3353 -1.4956 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1239 1.8630 0.0032 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3403 -0.5033 -0.2457 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3164 -0.0074 -1.6512 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3260 0.7413 -2.8767 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5095 -1.0090 -2.4095 H 0 0 0 0 0 0 0 0 0 0 0 0 16.7329 1.4260 -1.1015 H 0 0 0 0 0 0 0 0 0 0 0 0 17.5833 0.2241 -2.0711 H 0 0 0 0 0 0 0 0 0 0 0 0 17.0669 -1.5701 -0.4172 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1619 -0.4096 0.6242 H 0 0 0 0 0 0 0 0 0 0 0 0 18.3447 0.8934 0.8294 H 0 0 0 0 0 0 0 0 0 0 0 0 19.1603 -0.4121 -0.1060 H 0 0 0 0 0 0 0 0 0 0 0 0 18.7833 -0.3728 2.6356 H 0 0 0 0 0 0 0 0 0 0 0 0 17.4768 -1.4754 2.0936 H 0 0 0 0 0 0 0 0 0 0 0 0 19.1378 -1.8892 1.6473 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4627 0.9856 0.4321 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4323 -0.2908 -1.8367 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8721 2.8899 -0.1619 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9481 1.8095 -1.1960 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2905 1.6848 -2.9084 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0256 2.4900 -1.9402 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4838 4.5663 -1.8461 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2345 3.9849 -3.5402 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6501 4.4112 -0.8778 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 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 18 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 27 30 1 0 24 31 1 0 31 32 1 0 32 33 2 0 32 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 2 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 52 53 1 0 53 54 1 0 15 55 1 0 55 56 1 0 55 57 1 0 57 58 1 0 58 59 1 0 59 60 1 0 60 61 2 0 60 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 7 75 1 0 8 76 1 0 8 77 1 0 9 78 1 0 10 79 1 0 11 80 1 0 12 81 1 0 13 82 1 0 14 83 1 0 15 84 1 1 17 85 1 0 17 86 1 0 18 87 1 6 19 88 1 0 19 89 1 0 23 90 1 0 23 91 1 0 24 92 1 1 25 93 1 0 25 94 1 0 29 95 1 0 30 96 1 0 34 97 1 0 34 98 1 0 35 99 1 0 35100 1 0 36101 1 0 36102 1 0 37103 1 0 37104 1 0 38105 1 0 38106 1 0 39107 1 0 39108 1 0 40109 1 0 40110 1 0 41111 1 0 41112 1 0 42113 1 0 42114 1 0 43115 1 0 43116 1 0 44117 1 0 44118 1 0 45119 1 0 46120 1 0 47121 1 0 47122 1 0 48123 1 0 48124 1 0 49125 1 0 49126 1 0 50127 1 0 50128 1 0 51129 1 0 51130 1 0 52131 1 0 52132 1 0 53133 1 0 53134 1 0 54135 1 0 54136 1 0 54137 1 0 55138 1 1 56139 1 0 57140 1 0 57141 1 0 58142 1 0 58143 1 0 59144 1 0 59145 1 0 62146 1 0 M END