HMDB0266820 RDKit 3D PA(PGE2/a-13:0) 111111 0 0 0 0 0 0 0 0999 V2000 13.6009 2.0516 1.2573 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2514 1.9313 0.5754 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7777 0.4985 0.5609 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4403 0.3877 -0.1220 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0424 -1.0675 -0.0951 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7127 -1.3304 -0.7601 C 0 0 2 0 0 0 0 0 0 0 0 0 8.7381 -0.9438 -2.0987 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6435 -0.6615 0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9903 0.4099 -0.4524 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9252 1.0568 0.3517 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2283 2.5395 0.4110 C 0 0 2 0 0 0 0 0 0 0 0 0 7.2845 2.8401 1.2578 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9097 3.0757 0.9593 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9091 2.1776 0.3054 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7129 2.3739 0.3389 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5912 1.0479 -0.3672 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8757 -0.2789 -0.2084 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6076 -0.2641 -0.9133 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3534 -1.0896 -1.9021 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2985 -2.0650 -2.3681 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8830 -3.4918 -2.3326 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4979 -4.1265 -1.0770 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2433 -3.5083 -0.5095 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3231 -2.8059 0.5140 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0428 -3.6982 -1.0735 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2278 -3.3279 -0.8429 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6921 -1.9012 -0.9021 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1748 -1.0675 0.2451 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9412 0.1319 0.2446 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3660 1.0358 1.5766 P 0 0 0 0 0 5 0 0 0 0 0 0 -1.9462 0.3827 2.8354 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3057 0.9074 1.5924 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9048 2.6291 1.5073 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1502 -2.0239 -0.6734 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0163 -1.5139 -1.6242 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4767 -0.9643 -2.6323 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4927 -1.5661 -1.5477 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9229 -2.2957 -0.3018 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4040 -2.4068 -0.1710 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0526 -1.0026 -0.1322 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5604 -0.2326 1.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9895 1.1543 1.2420 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3785 1.5500 1.4944 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3776 1.2960 0.4354 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7561 1.8727 0.8476 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6387 3.3650 1.0655 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7207 1.5626 -0.2726 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2955 2.1772 -1.5853 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9500 3.1008 1.1879 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3511 1.4041 0.7443 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5406 1.7628 2.3204 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3076 2.3201 -0.4503 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5476 2.5917 1.1484 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7072 0.1560 1.6136 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5501 -0.1040 0.0337 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5385 0.7759 -1.1586 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6943 0.9792 0.4382 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8474 -1.7199 -0.4947 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9150 -1.3569 0.9774 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5500 -2.4367 -0.7070 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6254 -1.2179 -2.4649 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4131 -1.0750 0.9894 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2816 0.7532 -1.4173 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8640 0.6464 1.3563 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3484 2.9643 -0.5910 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1291 2.8679 0.7309 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9474 2.9484 2.0461 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7575 4.1378 0.6971 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7925 1.2692 -1.4441 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5865 -0.2763 0.9071 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5231 -1.1383 -0.2868 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8441 0.4476 -0.6246 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3699 -1.0445 -2.4118 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4107 -1.8473 -3.5058 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3542 -1.9138 -2.0408 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0811 -3.6107 -3.1391 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7413 -4.0984 -2.7985 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2753 -4.1608 -0.2934 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1952 -5.2033 -1.2444 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5555 -3.6554 0.2279 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9716 -3.9110 -1.5043 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5295 -1.3950 -1.8585 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1724 -1.5529 1.2182 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1078 -0.7590 0.0105 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6895 1.4666 2.3260 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6806 2.7196 2.1121 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8748 -0.5145 -1.5343 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8568 -2.0871 -2.4597 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4447 -1.8641 0.5794 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5521 -3.3660 -0.4333 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8833 -2.9621 -0.9899 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6390 -2.8970 0.8028 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8622 -0.4998 -1.1039 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1358 -1.2352 -0.0795 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4158 -0.2021 1.0098 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7932 -0.8026 1.9861 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5439 1.8100 0.3815 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3734 1.5582 2.1401 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7068 0.9820 2.4404 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4506 2.6245 1.8736 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1159 1.7176 -0.5394 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5821 0.2217 0.3170 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1135 1.3935 1.7590 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4547 3.6297 2.1281 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5960 3.8008 0.6857 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8258 3.7601 0.4139 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.7385 1.8927 -0.0236 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7706 0.4573 -0.3895 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1814 2.0817 -2.2637 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0203 3.2440 -1.4473 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4845 1.6008 -2.0412 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 1 0 11 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 2 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 45 47 1 0 47 48 1 0 16 10 1 0 1 49 1 0 1 50 1 0 1 51 1 0 2 52 1 0 2 53 1 0 3 54 1 0 3 55 1 0 4 56 1 0 4 57 1 0 5 58 1 0 5 59 1 0 6 60 1 6 7 61 1 0 8 62 1 0 9 63 1 0 10 64 1 1 11 65 1 6 12 66 1 0 13 67 1 0 13 68 1 0 16 69 1 6 17 70 1 0 17 71 1 0 18 72 1 0 19 73 1 0 20 74 1 0 20 75 1 0 21 76 1 0 21 77 1 0 22 78 1 0 22 79 1 0 26 80 1 0 26 81 1 0 27 82 1 6 28 83 1 0 28 84 1 0 32 85 1 0 33 86 1 0 37 87 1 0 37 88 1 0 38 89 1 0 38 90 1 0 39 91 1 0 39 92 1 0 40 93 1 0 40 94 1 0 41 95 1 0 41 96 1 0 42 97 1 0 42 98 1 0 43 99 1 0 43100 1 0 44101 1 0 44102 1 0 45103 1 0 46104 1 0 46105 1 0 46106 1 0 47107 1 0 47108 1 0 48109 1 0 48110 1 0 48111 1 0 M END