HMDB0287892 RDKit 3D PC(PGE2/22:1(13Z)) 153153 0 0 0 0 0 0 0 0999 V2000 15.8920 3.6643 -0.1304 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4849 4.0466 -0.4660 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5841 3.5421 0.6726 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1850 3.9563 0.2864 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2194 3.5148 1.3268 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1788 2.0399 1.5659 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8273 1.2381 0.3669 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4801 1.4981 -0.2368 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3805 1.2351 0.7191 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 2.0656 1.1254 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3793 3.4460 0.6719 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0257 3.6885 -0.0204 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9884 2.7386 -1.1932 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6500 2.8950 -1.9019 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5539 1.9487 -3.0545 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6940 0.5128 -2.7789 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6650 -0.2318 -2.0363 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2984 0.3807 -0.7186 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3953 -0.5636 0.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9986 0.1310 1.3512 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1240 1.3364 1.0669 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1102 0.7721 0.3964 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8807 1.4773 -0.2896 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4246 -0.5523 0.5254 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4559 -1.3190 0.0267 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3534 -1.8473 1.1526 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3079 -2.7132 0.6989 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3383 -2.5536 -0.1917 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5107 -1.4534 -0.7219 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1865 -3.7078 -0.4765 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3472 -3.5524 -1.3498 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3873 -2.5719 -0.7082 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6896 -3.1788 0.5767 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6676 -2.7078 1.7729 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3513 -1.3870 2.2556 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2020 -0.2255 1.3727 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.4224 0.1658 0.6158 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6550 0.2650 -0.5420 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.4283 0.4515 1.7059 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6006 1.2106 2.7148 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.8410 0.7583 4.0353 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1864 1.0435 2.3478 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.5227 2.1333 1.6267 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0825 3.2900 1.3174 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2717 4.3370 0.5626 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.5323 3.6754 -0.4093 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3358 5.1734 -0.1904 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0449 4.2190 -1.0819 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1166 4.7205 -1.9618 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2835 5.3384 -1.2784 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0113 6.5720 -0.4949 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9396 -2.5146 -0.7756 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9711 -3.2550 -1.2944 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4622 -4.6340 -2.1329 P 0 0 0 0 0 5 0 0 0 0 0 0 0.0488 -4.7248 -2.0863 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9878 -4.5314 -3.7109 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.0841 -6.0059 -1.3160 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1326 -6.4445 -0.4095 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6703 -7.6042 0.3532 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0153 -8.6905 -0.5014 N 0 0 0 0 0 4 0 0 0 0 0 0 -2.4051 -9.8102 0.3780 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9033 -9.0801 -1.3155 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1582 -8.3354 -1.3186 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1937 2.7841 -0.7411 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9599 3.4722 0.9598 H 0 0 0 0 0 0 0 0 0 0 0 0 16.5339 4.5550 -0.3969 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1056 3.4830 -1.3678 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2896 5.1226 -0.5547 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6759 2.4481 0.7747 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8615 4.0084 1.6234 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8708 3.5202 -0.6841 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1496 5.0797 0.2720 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2337 3.9566 1.0853 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5291 3.9910 2.3070 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5208 1.8125 2.4539 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1908 1.7149 1.9029 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8658 0.1621 0.6538 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6517 1.3561 -0.3750 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3986 0.7521 -1.0927 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3763 2.4670 -0.7062 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3218 0.2076 1.1496 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7014 1.7378 1.8502 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1255 3.8198 -0.0072 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3516 4.1085 1.5676 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0653 4.7170 -0.4179 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1977 3.5274 0.6726 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1911 1.7284 -0.8295 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8026 3.0367 -1.9209 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8696 3.0016 -1.1995 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7675 3.9317 -2.4099 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3237 2.2713 -3.8200 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 2.1921 -3.5713 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6793 0.2836 -2.2520 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8834 -0.0390 -3.7799 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7357 -0.4047 -2.6622 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0891 -1.2663 -1.8155 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1701 0.6921 -0.1613 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6513 1.2616 -0.9864 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0326 -1.4378 0.3355 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5526 -0.8988 -0.5204 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4638 -0.6169 1.9704 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9549 0.4423 1.8590 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5574 2.0772 0.4160 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8540 1.8268 2.0365 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1166 -0.7214 -0.6143 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8627 -0.9860 1.6655 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7337 -2.3118 1.9290 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4994 -4.1440 0.5153 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5186 -4.5007 -0.9461 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0782 -3.1211 -2.3464 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8669 -4.5251 -1.4467 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8359 -1.6358 -0.7326 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2487 -2.5015 -1.4023 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0005 -4.2611 0.4957 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9500 -3.4800 2.6180 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4494 -1.4357 2.9882 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1735 -1.1481 3.0380 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2624 -0.1476 0.8326 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7817 -0.5150 2.0790 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2599 1.0707 1.2947 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9674 2.2729 2.6741 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1985 1.2791 4.5950 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5815 0.7503 3.2188 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4655 2.0352 1.2896 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1058 3.5226 1.5827 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6849 4.9476 1.2502 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3798 4.2749 -1.2000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0193 5.5044 0.6491 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8674 6.0117 -0.7125 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3052 3.6715 -1.7618 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4864 3.3565 -0.4900 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6769 5.3924 -2.7474 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4793 3.8190 -2.5664 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0818 5.5432 -2.0633 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7864 4.5471 -0.6358 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0437 7.0681 -0.6909 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8184 7.3270 -0.7598 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1693 6.3700 0.5954 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2311 -2.2332 -1.5632 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3854 -3.1519 -0.0462 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8215 -5.6129 0.2808 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2122 -6.6975 -0.9663 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8964 -7.9932 1.0875 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5282 -7.3232 1.0045 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6109 -9.8491 1.1600 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5099 -10.7222 -0.2074 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3535 -9.4969 0.8782 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0530 -9.3224 -0.6545 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6132 -8.3523 -2.0692 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1713 -10.0386 -1.8503 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8026 -9.2223 -1.5459 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8414 -7.9570 -2.3070 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7755 -7.5284 -0.8468 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 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 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 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 2 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 2 0 37 39 1 0 39 40 1 0 40 41 1 0 40 42 1 0 42 43 1 0 43 44 2 0 44 45 1 0 45 46 1 0 45 47 1 0 47 48 1 0 48 49 1 0 49 50 1 0 50 51 1 0 25 52 1 0 52 53 1 0 53 54 1 0 54 55 2 0 54 56 1 0 54 57 1 0 57 58 1 0 58 59 1 0 59 60 1 0 60 61 1 0 60 62 1 0 60 63 1 0 42 36 1 0 1 64 1 0 1 65 1 0 1 66 1 0 2 67 1 0 2 68 1 0 3 69 1 0 3 70 1 0 4 71 1 0 4 72 1 0 5 73 1 0 5 74 1 0 6 75 1 0 6 76 1 0 7 77 1 0 7 78 1 0 8 79 1 0 8 80 1 0 9 81 1 0 10 82 1 0 11 83 1 0 11 84 1 0 12 85 1 0 12 86 1 0 13 87 1 0 13 88 1 0 14 89 1 0 14 90 1 0 15 91 1 0 15 92 1 0 16 93 1 0 16 94 1 0 17 95 1 0 17 96 1 0 18 97 1 0 18 98 1 0 19 99 1 0 19100 1 0 20101 1 0 20102 1 0 21103 1 0 21104 1 0 25105 1 6 26106 1 0 26107 1 0 30108 1 0 30109 1 0 31110 1 0 31111 1 0 32112 1 0 32113 1 0 33114 1 0 34115 1 0 35116 1 0 35117 1 0 36118 1 6 39119 1 0 39120 1 0 40121 1 1 41122 1 0 42123 1 1 43124 1 0 44125 1 0 45126 1 1 46127 1 0 47128 1 0 47129 1 0 48130 1 0 48131 1 0 49132 1 0 49133 1 0 50134 1 0 50135 1 0 51136 1 0 51137 1 0 51138 1 0 52139 1 0 52140 1 0 58141 1 0 58142 1 0 59143 1 0 59144 1 0 61145 1 0 61146 1 0 61147 1 0 62148 1 0 62149 1 0 62150 1 0 63151 1 0 63152 1 0 63153 1 0 M CHG 2 56 -1 60 1 M END