HMDB0267863 RDKit 3D PA(i-17:0/PGJ2) 120120 0 0 0 0 0 0 0 0999 V2000 15.8886 0.1218 -1.2481 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1787 -0.3798 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9879 0.4796 0.2811 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9872 0.4857 -0.8306 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4162 -0.8678 -1.1527 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7059 -1.4788 0.0364 C 0 0 2 0 0 0 0 0 0 0 0 0 11.1745 -2.7109 -0.2350 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6504 -0.5738 0.5672 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3662 -0.8791 0.6123 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3333 0.0668 1.1578 C 0 0 1 0 0 0 0 0 0 0 0 0 9.0152 1.4105 1.2322 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3875 1.9812 2.2540 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0906 1.7969 -0.1929 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1099 1.2160 -0.8538 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3081 0.3984 0.0955 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2799 1.3440 0.6821 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5552 0.8225 1.8361 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2618 0.6625 1.8633 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3664 0.9830 0.7395 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3667 2.0423 1.1315 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4021 2.4375 0.0762 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5308 1.3534 -0.3573 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2570 1.5460 -1.3274 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5332 0.1218 0.2574 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3174 -0.9292 -0.1496 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1108 -1.3122 1.0989 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8475 -0.2250 1.5932 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8671 0.3871 0.8460 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0889 -0.0855 -0.2633 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5486 1.5026 1.4482 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7794 2.0729 0.8848 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0153 1.2943 0.8238 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1707 0.0846 0.0202 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0550 0.2206 -1.4704 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1043 1.1533 -2.0422 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5171 0.6994 -1.7464 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8339 -0.6631 -2.2948 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2424 -1.1051 -1.9712 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2399 -0.1454 -2.5684 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6284 -0.5961 -2.2582 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8673 -0.6625 -0.7820 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6501 0.7117 -0.1798 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9355 0.5567 1.3176 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9824 -0.4579 1.8803 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.3833 0.1964 1.4760 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4969 -2.1213 -0.6305 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3277 -2.5987 0.3849 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2281 -3.9131 -0.1437 P 0 0 0 0 0 5 0 0 0 0 0 0 2.5205 -3.7378 -1.6162 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3641 -5.3531 0.0464 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7252 -3.9699 0.6463 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9954 0.1865 -1.0497 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7684 -0.5461 -2.1095 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5271 1.1555 -1.4676 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8769 -0.3019 0.8476 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8470 -1.4252 -0.1664 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3352 1.5360 0.3954 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5490 0.2057 1.2621 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5338 0.8229 -1.7554 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2146 1.2549 -0.6467 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7126 -0.7328 -1.9947 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2534 -1.5340 -1.4349 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4846 -1.5511 0.8409 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5420 -3.3691 0.3936 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9080 0.4267 0.9599 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0321 -1.8345 0.2510 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9273 -0.2684 2.1054 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8404 2.4543 -0.5966 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8596 1.2717 -1.9058 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8626 -0.4901 -0.3617 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7119 1.7642 -0.1353 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9038 2.2129 1.0765 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1923 0.5655 2.7187 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8552 0.2563 2.8111 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8413 1.1681 -0.2207 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7660 0.0305 0.5699 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8565 2.9173 1.6098 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7561 1.5714 1.9613 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9636 2.9006 -0.7744 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7271 3.2238 0.5334 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9652 -0.6325 -0.9844 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4463 -1.7171 1.8612 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8213 -2.1083 0.7732 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6969 1.2137 2.5546 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8129 2.3783 1.5855 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5481 2.5917 -0.1063 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0165 2.9894 1.5329 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2923 1.0463 1.9055 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8556 2.0155 0.5561 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5655 -0.7878 0.3407 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2366 -0.2896 0.2173 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0956 0.5806 -1.8221 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2305 -0.7787 -1.9162 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9853 1.1267 -3.1482 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0008 2.1868 -1.7179 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1608 1.4302 -2.3240 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7968 0.8243 -0.6938 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1490 -1.4552 -1.9279 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7776 -0.5689 -3.4190 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3086 -1.1182 -0.8552 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3786 -2.1353 -2.3341 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0616 0.8638 -2.1638 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0809 -0.0590 -3.6785 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7463 -1.6163 -2.6982 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4019 0.0809 -2.7164 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1934 -1.4113 -0.3261 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.9266 -0.9987 -0.6015 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.3505 1.4460 -0.5772 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5868 1.0242 -0.2716 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7884 1.5449 1.8088 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7851 -0.2771 2.9704 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3260 -1.4972 1.7194 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9962 -0.3616 1.3538 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.5629 -0.8960 1.4664 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.9542 0.7371 0.6854 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.7471 0.6226 2.4407 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1898 -2.8749 -1.0267 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1312 -1.7727 -1.4561 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0914 -5.4391 0.9820 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8556 -3.1619 1.2243 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 43 45 1 0 25 46 1 0 46 47 1 0 47 48 1 0 48 49 2 0 48 50 1 0 48 51 1 0 15 10 1 0 1 52 1 0 1 53 1 0 1 54 1 0 2 55 1 0 2 56 1 0 3 57 1 0 3 58 1 0 4 59 1 0 4 60 1 0 5 61 1 0 5 62 1 0 6 63 1 1 7 64 1 0 8 65 1 0 9 66 1 0 10 67 1 1 13 68 1 0 14 69 1 0 15 70 1 6 16 71 1 0 16 72 1 0 17 73 1 0 18 74 1 0 19 75 1 0 19 76 1 0 20 77 1 0 20 78 1 0 21 79 1 0 21 80 1 0 25 81 1 6 26 82 1 0 26 83 1 0 30 84 1 0 30 85 1 0 31 86 1 0 31 87 1 0 32 88 1 0 32 89 1 0 33 90 1 0 33 91 1 0 34 92 1 0 34 93 1 0 35 94 1 0 35 95 1 0 36 96 1 0 36 97 1 0 37 98 1 0 37 99 1 0 38100 1 0 38101 1 0 39102 1 0 39103 1 0 40104 1 0 40105 1 0 41106 1 0 41107 1 0 42108 1 0 42109 1 0 43110 1 0 44111 1 0 44112 1 0 44113 1 0 45114 1 0 45115 1 0 45116 1 0 46117 1 0 46118 1 0 50119 1 0 51120 1 0 M END