HMDB0268382 RDKit 3D PA(i-22:0/PGJ2) 135135 0 0 0 0 0 0 0 0999 V2000 -16.2323 0.1718 1.1886 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.1315 0.1002 -0.3036 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.3784 -1.2908 -0.8498 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.3628 -2.2314 -0.2644 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.9904 -1.7784 -0.6334 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8985 -2.7005 -0.0764 C 0 0 2 0 0 0 0 0 0 0 0 0 -13.0377 -2.6979 1.3258 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.5979 -2.0360 -0.3433 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5225 -2.2622 0.3917 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2607 -1.5394 0.0398 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.6332 -0.4328 -0.9158 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5363 -0.4247 -2.1504 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.1371 0.6270 -0.0515 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7162 0.4642 1.1743 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8744 -0.7391 1.2489 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.3984 -0.2858 1.2110 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1891 0.4864 2.4499 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3150 0.1700 3.3437 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3956 -0.9617 3.3033 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9489 -0.4963 3.4295 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4985 0.4190 2.3495 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4754 -0.2652 1.0405 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6441 -1.5266 0.9305 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2665 0.4358 -0.1290 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1915 -0.0888 -1.4142 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1360 0.4486 -2.3040 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8187 0.3637 -1.8997 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2659 0.9543 -0.7955 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9927 1.6253 -0.0296 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2337 0.8293 -0.4713 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5497 1.6242 0.7173 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9628 1.7527 1.1212 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8181 2.6013 0.2792 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0908 2.3683 -1.1265 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7212 1.1516 -1.5955 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0263 0.6567 -1.1980 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2631 1.4453 -1.4196 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3345 2.6773 -0.5795 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5800 3.4894 -0.8466 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8585 2.7809 -0.6163 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1054 2.2590 0.7511 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4848 1.6443 0.8211 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6989 0.5149 -0.1341 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1097 -0.0400 -0.0078 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3573 -0.5728 1.3692 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7821 -1.1334 1.4702 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9346 -2.2498 0.4734 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3560 -2.8201 0.5903 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5217 -3.9289 -0.4126 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5712 -3.3522 1.9959 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5526 0.1888 -2.1460 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3469 -0.3525 -3.4106 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6553 -0.1729 -4.4359 P 0 0 0 0 0 5 0 0 0 0 0 0 -6.9434 0.0468 -3.6902 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7977 -1.4168 -5.5714 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3917 1.2608 -5.3348 O 0 0 0 0 0 0 0 0 0 0 0 0 -16.8252 -0.6966 1.5381 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.7226 1.1267 1.5035 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.2319 0.1740 1.6717 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.2104 0.5228 -0.7257 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.9612 0.7333 -0.7355 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.2083 -1.2541 -1.9462 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.3833 -1.6652 -0.5848 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.4886 -3.2535 -0.7246 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.4311 -2.2993 0.8447 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.7163 -0.7707 -0.3174 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.9114 -1.8025 -1.7482 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9570 -3.7103 -0.4923 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8210 -1.8305 1.7088 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5271 -1.3504 -1.1672 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5330 -2.9498 1.2340 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4807 -2.1780 -0.3775 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7880 1.4340 -0.4378 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9563 1.1136 1.9870 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0463 -1.3088 2.1989 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3317 0.4590 0.3704 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7075 -1.0808 0.9985 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8460 1.3925 2.5867 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2505 0.8225 4.2403 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5859 -1.5738 4.2388 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5201 -1.6791 2.4830 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7740 -0.0131 4.4143 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2934 -1.4128 3.4584 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4300 0.7529 2.5261 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0640 1.3798 2.3299 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1930 -1.1922 -1.3644 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2585 0.0762 -3.3659 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3225 1.5800 -2.4462 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7212 1.0297 -1.3935 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3483 -0.2835 -0.1963 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0840 2.6569 0.5288 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9052 1.2843 1.6161 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9935 2.1535 2.1850 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4110 0.7164 1.2742 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7804 2.8912 0.8571 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3037 3.6446 0.3200 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0934 2.4693 -1.6928 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5667 3.3273 -1.5413 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7598 1.2390 -2.7517 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9644 0.2743 -1.5293 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2089 -0.3403 -1.7504 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0777 0.3095 -0.1194 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3219 1.7057 -2.5135 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1867 0.8309 -1.2421 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4912 3.3358 -0.7816 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2842 2.3894 0.5075 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5099 4.4711 -0.3323 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5455 3.7508 -1.9432 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6863 3.5035 -0.8675 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9649 1.9062 -1.3153 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3560 1.4759 1.0178 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0208 3.0335 1.5474 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1983 2.4740 0.5456 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7147 1.3508 1.8717 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0135 -0.3397 0.0803 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5937 0.8587 -1.1914 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8220 0.8125 -0.2297 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2241 -0.7752 -0.8017 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2459 0.1595 2.1780 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6204 -1.3843 1.5588 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4635 -0.2754 1.2356 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0242 -1.4526 2.4982 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2290 -3.0718 0.6436 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8566 -1.8771 -0.5805 H 0 0 0 0 0 0 0 0 0 0 0 0 17.0587 -1.9784 0.4597 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2307 -3.5739 -1.1848 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5417 -4.1469 -0.9036 H 0 0 0 0 0 0 0 0 0 0 0 0 16.9644 -4.8441 0.0572 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6378 -3.8283 2.3749 H 0 0 0 0 0 0 0 0 0 0 0 0 17.3560 -4.1345 2.0211 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8956 -2.5540 2.6787 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3876 -0.2143 -1.5893 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6168 1.2820 -2.2343 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8904 -1.7479 -5.8326 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4312 1.5063 -5.2974 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 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 48 50 1 0 25 51 1 0 51 52 1 0 52 53 1 0 53 54 2 0 53 55 1 0 53 56 1 0 15 10 1 0 1 57 1 0 1 58 1 0 1 59 1 0 2 60 1 0 2 61 1 0 3 62 1 0 3 63 1 0 4 64 1 0 4 65 1 0 5 66 1 0 5 67 1 0 6 68 1 6 7 69 1 0 8 70 1 0 9 71 1 0 10 72 1 6 13 73 1 0 14 74 1 0 15 75 1 1 16 76 1 0 16 77 1 0 17 78 1 0 18 79 1 0 19 80 1 0 19 81 1 0 20 82 1 0 20 83 1 0 21 84 1 0 21 85 1 0 25 86 1 1 26 87 1 0 26 88 1 0 30 89 1 0 30 90 1 0 31 91 1 0 31 92 1 0 32 93 1 0 32 94 1 0 33 95 1 0 33 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 45120 1 0 46121 1 0 46122 1 0 47123 1 0 47124 1 0 48125 1 0 49126 1 0 49127 1 0 49128 1 0 50129 1 0 50130 1 0 50131 1 0 51132 1 0 51133 1 0 55134 1 0 56135 1 0 M END