HMDB0296416 RDKit 3D DG(PGE1/20:0/0:0) 129129 0 0 0 0 0 0 0 0999 V2000 17.5105 0.3832 1.4190 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8779 0.0917 0.0716 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8792 1.1748 -0.2856 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7766 1.2555 0.7557 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0315 -0.0532 0.8611 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9604 0.0883 1.9148 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1766 -1.2137 2.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4964 -1.6269 0.7991 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4951 -0.5205 0.3851 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8028 -0.8831 -0.8586 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8537 0.0053 -1.5327 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6316 0.5011 -0.8424 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8775 1.4474 0.2376 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7545 1.9837 1.0338 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9151 1.1361 1.8670 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1237 0.0309 1.2971 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1203 0.3910 0.2438 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1213 1.3309 0.8315 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0326 1.7349 -0.1474 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3496 0.4576 -0.5571 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2477 0.1176 -1.7665 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8126 -0.3893 0.3834 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1540 -1.5967 0.1614 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9390 -2.7848 0.7053 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1760 -2.8812 0.1131 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2276 -1.6477 0.7241 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1253 -0.6942 0.2126 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4951 -0.6311 -1.1189 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0400 -1.4326 -1.9623 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4763 0.4402 -1.5158 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7648 0.0792 -0.7676 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2335 -1.3027 -1.1647 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4668 -1.7209 -0.4333 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6669 -0.8511 -0.6412 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0332 -0.8540 -2.0972 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2411 -0.0003 -2.3930 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.4779 -0.0939 -3.8641 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9214 0.6216 -4.6805 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.4556 -1.1568 -4.1002 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1434 -1.3827 -2.8043 C 0 0 1 0 0 0 0 0 0 0 0 0 -11.1211 -2.7370 -2.4232 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.4820 -0.5344 -1.7542 C 0 0 2 0 0 0 0 0 0 0 0 0 -11.3460 0.6596 -1.4107 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6837 0.8820 -0.1456 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5240 2.0389 0.2041 C 0 0 1 0 0 0 0 0 0 0 0 0 -13.5554 2.2607 -0.6763 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.9645 1.9193 1.6326 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7597 0.6847 1.9215 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0265 0.5478 1.1477 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.0225 1.6451 1.3520 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.4688 1.7726 2.7947 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6014 0.1815 1.4304 H 0 0 0 0 0 0 0 0 0 0 0 0 17.3175 1.4604 1.6367 H 0 0 0 0 0 0 0 0 0 0 0 0 17.0302 -0.2434 2.1969 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4096 -0.9174 0.0481 H 0 0 0 0 0 0 0 0 0 0 0 0 17.6855 0.0913 -0.6818 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4833 0.9906 -1.2926 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4146 2.1375 -0.2923 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1520 1.5338 1.7393 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0656 2.0329 0.4173 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7098 -0.8741 1.1865 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5264 -0.3065 -0.0824 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4435 0.2423 2.9228 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3075 0.9571 1.7742 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4951 -1.0621 2.9085 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9186 -1.9722 2.3731 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8968 -2.5313 1.0143 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2069 -1.8587 0.0098 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9280 0.4598 0.3652 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7413 -0.6109 1.2330 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5566 -1.3193 -1.6130 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2215 -1.8540 -0.6111 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5853 -0.5030 -2.5142 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4627 0.8987 -1.9378 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0432 1.0584 -1.6613 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0473 -0.4126 -0.5797 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2932 2.4031 -0.3060 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7421 1.1934 0.8654 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2080 2.7735 1.7201 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0581 2.6329 0.4040 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4598 0.7416 2.7864 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1599 1.8328 2.3690 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4368 -0.3328 2.1734 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6526 -0.9145 1.0750 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5885 0.7747 -0.6860 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5817 -0.5312 -0.0464 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6708 0.9004 1.7491 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6186 2.2858 1.1535 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5330 2.1290 -1.0484 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3337 2.4550 0.2869 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1007 -1.7701 -0.9320 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0571 -2.7494 1.7909 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3476 -3.6850 0.4428 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0543 -2.7923 -0.8861 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2513 -1.5832 1.8335 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6830 -2.6511 0.4729 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1091 1.3883 -1.0823 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6423 0.4640 -2.5957 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5826 0.0918 0.3127 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5099 0.8469 -1.0562 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3738 -1.2788 -2.2768 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4594 -2.0702 -0.9878 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7582 -2.7489 -0.8015 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1910 -1.8440 0.6369 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3882 0.1800 -0.3122 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4932 -1.2697 -0.0546 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2024 -0.4354 -2.7328 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2802 -1.9016 -2.4186 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0036 1.0408 -2.0940 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1919 -0.7752 -4.8489 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9257 -2.0551 -4.4860 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2184 -1.0985 -2.8922 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6469 -2.8514 -1.5694 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3202 -1.1271 -0.8342 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7080 1.3510 -2.1554 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3424 0.2103 0.6468 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8706 2.9612 0.1499 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.8658 3.1982 -0.7012 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1016 1.9237 2.3295 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5743 2.8084 1.9202 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1585 -0.2399 1.7407 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.9764 0.6627 3.0171 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.8409 0.4581 0.0649 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.5180 -0.4006 1.4655 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.9423 1.3353 0.7739 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.7416 2.6225 0.9320 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.4275 2.3235 2.8582 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.6851 2.3645 3.3518 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.5553 0.8111 3.3003 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 1 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 2 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 23 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 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 42 36 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 0 6 64 1 0 7 65 1 0 7 66 1 0 8 67 1 0 8 68 1 0 9 69 1 0 9 70 1 0 10 71 1 0 10 72 1 0 11 73 1 0 11 74 1 0 12 75 1 0 12 76 1 0 13 77 1 0 13 78 1 0 14 79 1 0 14 80 1 0 15 81 1 0 15 82 1 0 16 83 1 0 16 84 1 0 17 85 1 0 17 86 1 0 18 87 1 0 18 88 1 0 19 89 1 0 19 90 1 0 23 91 1 6 24 92 1 0 24 93 1 0 25 94 1 0 26 95 1 0 26 96 1 0 30 97 1 0 30 98 1 0 31 99 1 0 31100 1 0 32101 1 0 32102 1 0 33103 1 0 33104 1 0 34105 1 0 34106 1 0 35107 1 0 35108 1 0 36109 1 1 39110 1 0 39111 1 0 40112 1 6 41113 1 0 42114 1 1 43115 1 0 44116 1 0 45117 1 1 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 51129 1 0 M END