HMDB0298984 RDKit 3D DG(PGE2/0:0/i-15:0) 112112 0 0 0 0 0 0 0 0999 V2000 -13.5590 2.3327 -0.8026 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2463 1.5599 -0.7733 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5226 1.9848 0.4610 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1913 1.3347 0.6747 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2908 1.6655 -0.4950 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9171 1.0556 -0.3490 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.1781 1.4262 -1.4822 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9496 -0.4438 -0.3624 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8861 -1.1133 0.0641 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8140 -2.5594 0.0918 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.9933 -3.3228 -0.3934 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.9824 -3.5142 0.5632 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4541 -4.7081 -0.7597 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9925 -4.5557 -0.7466 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1814 -5.4478 -0.7218 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6781 -3.1157 -0.7693 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3539 -2.8133 -0.0878 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2023 -3.2939 -0.8372 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2512 -2.5042 -1.2726 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2102 -1.0609 -1.0727 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2022 -0.2715 -2.3701 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0300 -0.5820 -3.2441 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2804 -0.2978 -2.5971 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7685 -1.2041 -1.9042 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8856 0.8869 -2.7684 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0689 1.3251 -2.2425 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0548 1.5751 -0.7801 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0988 2.4964 -0.3811 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1481 0.4403 0.1587 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5793 0.7949 1.4472 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9029 1.5567 2.3145 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7582 2.0286 2.0182 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3734 1.9380 3.6844 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8229 1.5674 3.8136 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6321 2.3183 2.8162 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1116 2.0174 2.8943 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4734 0.5933 2.6599 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9702 0.4303 2.7955 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7643 1.2490 1.8412 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2402 1.0675 2.0049 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6672 -0.3447 1.7765 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3278 -0.8515 0.3910 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0230 0.0310 -0.6280 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7576 -0.3928 -2.0423 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2250 -1.8004 -2.3233 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2993 -0.2093 -2.4198 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.1239 2.1655 -1.7265 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2631 3.4069 -0.6724 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.1578 2.0831 0.0950 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4786 0.4820 -0.7547 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7181 1.7868 -1.7017 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1842 1.7517 1.3366 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4245 3.0912 0.4454 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7387 1.7666 1.5753 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3595 0.2377 0.7526 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1237 2.7776 -0.4667 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7279 1.4221 -1.4640 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4047 1.4415 0.5477 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8014 1.5755 -2.2372 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7928 -1.0256 -0.7004 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9960 -0.5632 0.4235 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5692 -2.8851 1.1227 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4470 -2.9201 -1.3196 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8473 -3.5321 0.1064 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8187 -5.4714 -0.0386 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7544 -4.9892 -1.8092 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7752 -2.6392 -1.7495 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3755 -1.7847 0.2348 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3955 -3.4221 0.8685 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1166 -4.3594 -1.0515 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4071 -2.9522 -1.8369 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9218 -0.6132 -0.3934 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1937 -0.8383 -0.6160 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1250 -0.5094 -2.9443 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2023 0.8156 -2.1870 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0693 -1.6642 -3.4947 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0693 -0.0282 -4.1896 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4555 2.2331 -2.8111 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8561 0.5207 -2.4799 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0530 2.2169 -0.6427 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1421 3.3573 -0.8576 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1073 -0.0125 0.3207 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7511 -0.4005 -0.2642 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7320 1.4507 4.4542 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2704 3.0503 3.7512 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1499 1.8918 4.8251 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8773 0.4647 3.6943 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5456 3.4108 3.0957 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3133 2.2657 1.7763 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5604 2.6117 2.0411 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5738 2.4366 3.8053 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2146 0.2301 1.6462 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0135 -0.1101 3.3836 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2214 0.8057 3.8289 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2625 -0.6444 2.8042 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4420 1.0210 0.7930 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5256 2.3408 2.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8107 1.7702 1.3657 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4782 1.3090 3.0698 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2127 -0.9946 2.5295 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7989 -0.3797 1.8361 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6921 -1.8962 0.3300 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2415 -0.8629 0.2350 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5786 1.0612 -0.5293 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1131 0.0347 -0.4382 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3355 0.2929 -2.6984 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9960 -1.8139 -3.1402 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7027 -2.2345 -1.4281 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3612 -2.3803 -2.6985 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0863 0.8731 -2.4990 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1545 -0.6601 -3.4257 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6066 -0.6475 -1.6868 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 27 29 1 0 29 30 1 0 30 31 1 0 31 32 2 0 31 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 44 45 1 0 44 46 1 0 16 10 1 0 1 47 1 0 1 48 1 0 1 49 1 0 2 50 1 0 2 51 1 0 3 52 1 0 3 53 1 0 4 54 1 0 4 55 1 0 5 56 1 0 5 57 1 0 6 58 1 1 7 59 1 0 8 60 1 0 9 61 1 0 10 62 1 1 11 63 1 6 12 64 1 0 13 65 1 0 13 66 1 0 16 67 1 6 17 68 1 0 17 69 1 0 18 70 1 0 19 71 1 0 20 72 1 0 20 73 1 0 21 74 1 0 21 75 1 0 22 76 1 0 22 77 1 0 26 78 1 0 26 79 1 0 27 80 1 6 28 81 1 0 29 82 1 0 29 83 1 0 33 84 1 0 33 85 1 0 34 86 1 0 34 87 1 0 35 88 1 0 35 89 1 0 36 90 1 0 36 91 1 0 37 92 1 0 37 93 1 0 38 94 1 0 38 95 1 0 39 96 1 0 39 97 1 0 40 98 1 0 40 99 1 0 41100 1 0 41101 1 0 42102 1 0 42103 1 0 43104 1 0 43105 1 0 44106 1 0 45107 1 0 45108 1 0 45109 1 0 46110 1 0 46111 1 0 46112 1 0 M END