HMDB0267202 RDKit 3D PA(PGD1/a-21:0) 137137 0 0 0 0 0 0 0 0999 V2000 17.5239 0.3082 -1.1523 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4602 1.1997 -1.7965 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3780 0.2809 -2.3922 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8457 -0.5006 -1.2034 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7890 -1.4888 -1.5453 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5437 -0.9731 -2.1586 C 0 0 2 0 0 0 0 0 0 0 0 0 12.7361 -0.3080 -3.3462 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6498 -0.2598 -1.2102 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8581 -0.2766 0.0718 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0467 0.3862 1.1133 C 0 0 1 0 0 0 0 0 0 0 0 0 11.9444 1.4958 1.6433 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6777 1.4396 2.5974 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7082 2.6414 0.7262 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1722 2.6140 0.6661 C 0 0 2 0 0 0 0 0 0 0 0 0 9.7216 3.2755 1.7938 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8462 1.1250 0.6793 C 0 0 2 0 0 0 0 0 0 0 0 0 8.6895 0.8331 1.6525 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3378 -0.6300 1.6683 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8674 -1.1661 0.3507 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5815 -0.5135 -0.1229 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4697 -0.7123 0.8349 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1530 -0.1091 0.3937 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1187 -0.3694 1.4358 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3367 0.0708 2.5757 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9382 -1.0750 1.2088 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0638 -1.2513 2.3352 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0907 -2.0830 1.9365 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3535 -3.4248 1.3440 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7700 -4.1942 1.0310 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3892 -5.6803 0.3742 P 0 0 0 0 0 5 0 0 0 0 0 0 -1.2438 -6.7184 1.1026 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7053 -5.7701 -1.2843 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2207 -6.0373 0.6612 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8864 -1.4341 0.9362 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2440 -1.2210 1.1754 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6974 -1.6046 2.2664 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1273 -0.5759 0.1933 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5173 -0.4627 0.7590 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6523 0.4113 1.9551 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3146 1.8607 1.6358 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2675 2.4050 0.5757 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6761 2.3433 1.0697 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6085 2.8960 -0.0047 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0398 2.8415 0.4744 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9674 3.3764 -0.5546 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8932 2.5700 -1.8512 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8241 3.1190 -2.8652 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2505 3.1777 -2.5125 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0285 1.9578 -2.2851 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6640 1.0024 -1.2171 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7759 -0.0940 -1.2345 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4248 -1.0716 -0.1698 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.3136 -2.2382 -0.0125 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7589 -3.1063 1.1380 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.7554 -2.0021 0.2383 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.5130 -1.2697 -0.8165 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2416 0.0472 -0.0964 H 0 0 0 0 0 0 0 0 0 0 0 0 17.5766 -0.5997 -1.7887 H 0 0 0 0 0 0 0 0 0 0 0 0 18.5109 0.7659 -1.1224 H 0 0 0 0 0 0 0 0 0 0 0 0 16.9457 1.8142 -2.5571 H 0 0 0 0 0 0 0 0 0 0 0 0 16.0218 1.8082 -0.9892 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6059 0.9459 -2.8343 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8968 -0.3517 -3.1358 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5652 0.2641 -0.4507 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7376 -1.0969 -0.8441 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2562 -2.1720 -2.3352 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5634 -2.1976 -0.7225 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9410 -1.9074 -2.4363 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5486 -0.8891 -4.0966 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7949 0.3028 -1.5862 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7236 -0.8436 0.4851 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8843 -0.2858 1.9913 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0353 2.3556 -0.2954 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0957 3.5933 1.0822 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8051 3.1023 -0.2447 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8003 4.2582 1.6231 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4209 0.8300 -0.3111 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9886 1.1620 2.6854 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8337 1.3986 1.2849 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5863 -0.8459 2.4860 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2224 -1.2118 1.9648 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6720 -1.0579 -0.3923 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6548 -2.2459 0.4584 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2787 -0.8980 -1.1165 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7939 0.5671 -0.2508 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6634 -0.3232 1.8520 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2688 -1.8094 0.9889 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7914 -0.5873 -0.5404 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1972 0.9794 0.2362 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7644 -0.2537 2.7356 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6482 -1.7379 3.1690 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7599 -2.2733 2.7989 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9439 -3.3003 0.4375 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9587 -3.9363 2.1147 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0744 -5.6524 -1.8480 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8000 -5.2716 0.8031 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2000 -1.2705 -0.6831 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7458 0.4243 -0.1293 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8054 -1.5063 1.0884 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2579 -0.1371 -0.0221 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9894 0.1279 2.7940 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6701 0.3805 2.3473 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4562 2.4527 2.5499 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2977 1.9081 1.2468 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1728 1.8658 -0.3795 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9658 3.4468 0.3797 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8092 2.8795 2.0196 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0154 1.2778 1.2216 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4258 2.3340 -0.9238 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3404 3.9564 -0.1673 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3349 1.8006 0.7397 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1182 3.4769 1.3790 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7245 4.4265 -0.8391 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0169 3.2951 -0.1905 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8467 2.7259 -2.2908 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9612 1.5333 -1.6264 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7481 2.5232 -3.8449 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4846 4.1510 -3.2027 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3311 3.8917 -1.6170 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7991 3.8004 -3.3098 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0723 1.3505 -3.2446 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.1063 2.2726 -2.0709 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7636 0.3872 -1.4700 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6385 1.3938 -0.1956 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.7703 -0.5209 -2.2297 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.6830 0.4905 -0.9849 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3937 -1.4658 -0.4310 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.3179 -0.5172 0.8068 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.2502 -2.8659 -0.9536 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.0327 -4.1728 0.9706 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.2579 -2.7741 2.0677 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6674 -2.9653 1.1642 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.9252 -1.5032 1.2434 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.2423 -3.0179 0.3778 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.0100 -1.2462 -1.8024 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.8386 -0.2552 -0.4965 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.4968 -1.8097 -1.0300 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 1 0 14 15 1 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 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 2 0 30 32 1 0 30 33 1 0 27 34 1 0 34 35 1 0 35 36 2 0 35 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 49 50 1 0 50 51 1 0 51 52 1 0 52 53 1 0 53 54 1 0 53 55 1 0 55 56 1 0 16 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 1 13 73 1 0 13 74 1 0 14 75 1 6 15 76 1 0 16 77 1 6 17 78 1 0 17 79 1 0 18 80 1 0 18 81 1 0 19 82 1 0 19 83 1 0 20 84 1 0 20 85 1 0 21 86 1 0 21 87 1 0 22 88 1 0 22 89 1 0 26 90 1 0 26 91 1 0 27 92 1 1 28 93 1 0 28 94 1 0 32 95 1 0 33 96 1 0 37 97 1 0 37 98 1 0 38 99 1 0 38100 1 0 39101 1 0 39102 1 0 40103 1 0 40104 1 0 41105 1 0 41106 1 0 42107 1 0 42108 1 0 43109 1 0 43110 1 0 44111 1 0 44112 1 0 45113 1 0 45114 1 0 46115 1 0 46116 1 0 47117 1 0 47118 1 0 48119 1 0 48120 1 0 49121 1 0 49122 1 0 50123 1 0 50124 1 0 51125 1 0 51126 1 0 52127 1 0 52128 1 0 53129 1 0 54130 1 0 54131 1 0 54132 1 0 55133 1 0 55134 1 0 56135 1 0 56136 1 0 56137 1 0 M END