HMDB0288939 RDKit 3D PC(PGJ2/DiMe(11,3)) 141142 0 0 0 0 0 0 0 0999 V2000 -2.3913 -2.0957 -1.3109 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1192 -0.6686 -0.8298 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8506 0.3208 -1.7174 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6115 1.7388 -1.2744 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3288 2.7350 -2.1569 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0759 4.1568 -1.7001 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7392 5.0584 -2.5247 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6252 4.4562 -1.7442 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0528 5.4792 -1.1399 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3971 5.7253 -1.2201 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7439 7.0666 -1.7466 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1805 7.7826 -2.6093 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9591 7.4778 -1.0462 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1555 6.7173 0.0092 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0787 5.7173 0.1125 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6371 4.3209 0.3797 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3208 4.2557 1.6721 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9553 3.4416 2.6444 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8400 2.4863 2.6177 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1280 2.8428 3.7435 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5093 2.7955 5.0960 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0513 1.4844 5.4744 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8029 1.2974 6.4631 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7346 0.3742 4.7202 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2122 -0.9196 4.9987 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6056 -1.8517 3.9300 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8690 -1.7513 4.0844 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5785 -2.5380 3.2129 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2465 -2.4215 3.4702 P 0 0 0 0 0 5 0 0 0 0 0 0 -3.5414 -1.5298 4.6672 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9102 -3.9635 3.7963 O 0 0 0 0 0 1 0 0 0 0 0 0 -4.0338 -1.7688 2.1447 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9316 -0.7532 2.5325 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6259 -0.1919 1.3172 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5576 0.8538 1.6517 N 0 0 0 0 0 4 0 0 0 0 0 0 -6.2762 1.9863 0.7710 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3996 1.3475 3.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9326 0.4807 1.4192 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0902 -3.1672 4.1267 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9722 -3.7962 3.2423 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3204 -3.1144 2.2562 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4501 -5.1739 3.4763 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4885 -5.6161 2.5246 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1532 -5.6359 1.0804 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9801 -6.5060 0.7583 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6530 -6.5685 -0.7039 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3427 -5.1410 -1.2626 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0122 -5.2348 -2.6942 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5844 -4.0612 -3.4699 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4149 -2.8514 -3.6181 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6043 -2.0663 -2.3907 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4731 -0.8405 -2.6430 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0909 0.3909 -2.7598 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1418 1.1812 -2.9753 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0859 2.6518 -3.1571 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2715 3.0944 -4.5762 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2286 2.5373 -5.5174 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2972 0.4236 -3.0036 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7026 0.8690 -3.2129 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8421 -0.8802 -2.7869 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6834 -2.0860 -2.7238 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0978 -2.1334 -2.3815 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4767 -2.3172 -1.2841 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8958 -2.8354 -0.6813 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0475 -0.4553 -0.7913 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5198 -0.5950 0.1994 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4758 0.1325 -2.7526 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9290 0.0560 -1.7234 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5275 1.9576 -1.3223 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9762 1.8233 -0.2306 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0273 2.6393 -3.2128 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4109 2.5030 -2.0927 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4904 4.3239 -0.6675 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4875 4.9944 -3.4671 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9573 3.7995 -2.3098 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6703 6.1556 -0.5703 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8514 4.9113 -1.8256 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 8.3101 -1.3803 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9785 6.8158 0.6882 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4019 6.0368 0.9321 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8246 3.6254 0.2063 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3584 4.1531 -0.4796 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1842 4.9269 1.8265 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5635 3.4997 3.5601 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1929 1.4200 2.7138 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2367 2.4925 1.6969 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4483 3.8843 3.5504 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0336 2.2052 3.6670 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2823 3.1409 5.8219 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2959 3.5870 5.1450 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9204 -1.2735 6.0139 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2963 -0.9372 4.8255 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9439 -1.4266 2.9798 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2034 -0.6777 4.0128 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1163 -2.0170 5.1570 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6786 -1.2574 3.2005 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3549 0.0285 3.0347 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2413 -1.0047 0.8299 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9087 0.1312 0.5616 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9652 2.8244 0.9277 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3544 1.6405 -0.2865 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1938 2.2828 0.8949 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1929 2.1028 3.1942 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3816 1.7843 3.0804 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5356 0.5211 3.7147 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4106 0.0270 2.2976 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0117 -0.1014 0.4972 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4900 1.4461 1.2417 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7977 -5.2387 4.5529 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6150 -5.9130 3.4389 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8895 -6.6225 2.8414 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4066 -4.9533 2.6295 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0601 -6.0954 0.5650 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0713 -4.6026 0.7142 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1999 -7.5104 1.1486 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0787 -6.0840 1.2689 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5185 -6.9727 -1.2377 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7827 -7.2236 -0.8926 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3213 -4.5959 -1.1294 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6206 -4.7108 -0.5808 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1213 -5.9691 -2.7472 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7919 -5.8503 -3.2582 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3340 -4.3806 -4.5585 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4675 -3.7573 -3.1214 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9027 -2.2123 -4.4139 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3993 -3.1481 -4.0962 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6033 -1.6463 -2.1007 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9780 -2.6079 -1.5568 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0724 3.0329 -2.8370 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8034 3.1799 -2.4977 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3085 2.9260 -4.9463 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1458 4.2135 -4.6129 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8577 1.5890 -5.0725 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3614 3.2089 -5.6377 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7088 2.2921 -6.4967 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3815 0.0380 -2.9508 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8733 1.2545 -4.2383 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8802 1.6710 -2.4447 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8050 -2.4421 -3.7877 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1972 -2.8629 -2.1310 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6855 -1.8064 -2.3731 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 6 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 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 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 29 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 35 37 1 0 35 38 1 0 26 39 1 0 39 40 1 0 40 41 2 0 40 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 52 53 1 0 53 54 1 0 54 55 1 0 55 56 1 0 56 57 1 0 54 58 2 0 58 59 1 0 58 60 1 0 60 61 1 0 15 10 1 0 60 52 2 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 1 7 74 1 0 8 75 1 0 9 76 1 0 10 77 1 6 13 78 1 0 14 79 1 0 15 80 1 1 16 81 1 0 16 82 1 0 17 83 1 0 18 84 1 0 19 85 1 0 19 86 1 0 20 87 1 0 20 88 1 0 21 89 1 0 21 90 1 0 25 91 1 0 25 92 1 0 26 93 1 6 27 94 1 0 27 95 1 0 33 96 1 0 33 97 1 0 34 98 1 0 34 99 1 0 36100 1 0 36101 1 0 36102 1 0 37103 1 0 37104 1 0 37105 1 0 38106 1 0 38107 1 0 38108 1 0 42109 1 0 42110 1 0 43111 1 0 43112 1 0 44113 1 0 44114 1 0 45115 1 0 45116 1 0 46117 1 0 46118 1 0 47119 1 0 47120 1 0 48121 1 0 48122 1 0 49123 1 0 49124 1 0 50125 1 0 50126 1 0 51127 1 0 51128 1 0 55129 1 0 55130 1 0 56131 1 0 56132 1 0 57133 1 0 57134 1 0 57135 1 0 59136 1 0 59137 1 0 59138 1 0 61139 1 0 61140 1 0 61141 1 0 M CHG 2 31 -1 35 1 M END