HMDB0293180 RDKit 3D CDP-DG(PGE2/a-25:0) 179181 0 0 0 0 0 0 0 0999 V2000 10.6272 7.1507 3.9563 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1070 5.7295 3.8180 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4277 5.3254 5.0854 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8639 3.9451 5.0987 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9321 2.9114 4.8789 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3950 1.5051 4.9174 C 0 0 2 0 0 0 0 0 0 0 0 0 10.4936 0.6472 4.7086 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4700 1.2213 3.7381 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2580 0.8466 4.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1497 0.5013 3.1395 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5474 -0.8470 3.5828 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8257 -1.8215 2.6415 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0449 -0.7134 3.7651 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7062 -1.3105 4.9806 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2597 -1.2487 2.5854 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6148 -2.5405 3.0823 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9431 -2.3543 4.2993 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8428 -3.8095 5.1637 P 0 0 0 0 0 5 0 0 0 0 0 0 2.6290 -4.8952 4.4345 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4992 -3.5782 6.6959 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2547 -4.3570 5.3033 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4102 -3.9249 6.8121 P 0 0 0 0 0 5 0 0 0 0 0 0 0.5871 -3.1007 7.6142 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7647 -5.3017 7.7227 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8447 -3.0393 6.5845 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7250 -3.7000 5.7533 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7006 -3.2133 4.3388 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5220 -4.3363 3.4773 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3947 -4.5387 2.4549 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3296 -3.6763 2.3133 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4193 -5.6335 1.4617 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1927 -5.2321 0.2241 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2972 -6.3367 -0.7723 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0000 -5.8689 -2.0393 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1934 -4.7682 -2.7095 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8358 -5.2685 -3.1165 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9745 -4.1870 -3.6909 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5609 -3.4509 -4.8640 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4964 -2.4323 -5.2803 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9958 -1.5461 -6.3879 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9087 -0.5809 -6.7864 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4133 0.4087 -7.8614 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5257 1.2183 -7.2958 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1162 2.2394 -8.2712 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2110 2.9982 -7.5437 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9143 4.0170 -8.3595 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6181 3.4362 -9.5649 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6367 2.3918 -9.1474 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6732 2.9495 -8.2033 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6576 1.8640 -7.8053 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6911 2.3549 -6.8437 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5436 3.4798 -7.3438 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1041 2.6400 -5.4738 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4935 1.3563 -4.8989 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6171 -2.1586 4.1714 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1666 -0.9958 3.7019 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8629 0.3027 3.7026 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8459 1.1108 3.4346 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5705 0.9818 3.9604 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4861 2.1481 2.9978 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5559 3.1726 3.3684 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0765 3.8927 2.1818 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0011 3.4199 1.3636 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6828 2.1565 1.7562 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0163 1.2769 0.5813 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4766 1.0660 0.3699 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7139 0.2041 -0.5056 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6292 1.6684 0.9859 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4200 0.5461 1.7008 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7108 0.4661 1.2533 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4202 -0.0795 0.7352 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1762 -0.3427 0.1320 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1931 -0.8203 0.9202 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0735 -1.1089 0.4211 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3599 -0.9114 -0.9146 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6776 -1.2219 -1.3996 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3734 -0.4378 -1.6822 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8487 -0.1689 -1.1535 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7059 0.2644 -1.9215 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3389 -0.3413 2.1046 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0158 7.8709 3.3459 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6642 7.1822 3.5543 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5980 7.4156 5.0287 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9392 5.0349 3.5887 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4372 5.7206 2.9581 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5743 6.0363 5.2696 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0969 5.4555 5.9743 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4470 3.7581 6.1210 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0245 3.8949 4.4094 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6821 3.0162 5.6945 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5008 3.0894 3.9342 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8964 1.3295 5.8728 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7215 0.7014 3.7482 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8604 1.3520 2.7525 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0048 0.7785 5.1340 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3027 1.2384 3.3255 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0547 -1.1555 4.5199 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4789 -2.5058 2.9843 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8575 0.3707 3.9264 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1994 -0.7030 5.5898 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9257 -1.5592 1.7691 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9853 -3.0352 2.3308 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4498 -3.2389 3.2902 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5288 -4.4316 7.2035 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7290 -5.1018 8.6859 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4487 -4.7908 5.8286 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7653 -3.6631 6.1821 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6639 -2.7054 4.0754 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9852 -6.4775 1.9118 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4508 -6.0121 1.1623 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2566 -4.9827 0.5165 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8023 -4.3241 -0.2347 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9826 -7.1246 -0.3280 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3940 -6.8653 -1.0358 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0556 -6.7144 -2.7516 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0285 -5.5594 -1.7982 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7216 -4.5451 -3.6935 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1268 -3.8990 -2.0936 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9027 -6.1250 -3.8287 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3168 -5.6190 -2.1860 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7100 -3.4658 -2.8672 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9863 -4.6050 -4.0085 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7437 -4.1453 -5.7168 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4592 -2.8781 -4.5861 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3487 -1.7837 -4.3892 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5856 -2.9590 -5.5697 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1664 -2.2123 -7.2844 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9162 -1.0726 -6.0571 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0122 -1.0896 -7.1033 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6500 0.0603 -5.9197 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5945 1.0606 -8.1572 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7248 -0.1682 -8.7596 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3775 0.5644 -6.9954 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1407 1.7933 -6.4336 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3803 2.9527 -8.6403 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5901 1.7220 -9.1303 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9660 2.2787 -7.1481 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7975 3.4909 -6.6234 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6723 4.5177 -7.7551 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1955 4.7603 -8.7441 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1607 4.2336 -10.0646 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9273 2.9553 -10.2709 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1662 2.0814 -10.0716 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1242 1.5125 -8.7421 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1486 3.2236 -7.2550 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1601 3.8448 -8.5713 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1339 1.4811 -8.7096 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1371 1.0061 -7.3315 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3954 1.4868 -6.6703 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1920 3.8070 -6.5015 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2259 3.1430 -8.1455 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9481 4.3732 -7.6354 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3003 3.3918 -5.4985 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8841 2.9693 -4.7714 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0476 0.4531 -5.2351 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5212 1.4436 -3.8082 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4288 1.3268 -5.2272 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1243 -1.9759 5.1472 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8202 -2.4815 3.4690 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6599 1.4379 4.9807 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2994 0.3346 3.9750 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5216 2.6081 2.9832 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2865 1.8441 1.9551 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0239 3.9334 3.9891 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3408 2.7655 4.0383 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6905 4.8758 1.9353 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2812 3.8999 0.4432 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5729 2.5040 2.3348 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0838 1.5606 2.4701 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7261 1.7952 -0.3648 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4863 2.5225 1.6286 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3334 1.9984 0.1605 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9489 -0.4282 1.2805 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0724 -0.4501 1.2548 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1216 -0.8755 0.3376 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3200 -1.0043 1.9776 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8773 -1.4937 1.0277 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1715 -1.9859 -0.9173 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1217 -0.7114 -2.1933 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 3 9 10 1 0 10 11 1 0 11 12 1 0 11 13 1 0 13 14 1 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 18 21 1 0 21 22 1 0 22 23 2 0 22 24 1 0 22 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 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 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 51 53 1 0 53 54 1 0 27 55 1 0 55 56 1 0 56 57 1 0 57 58 2 0 57 59 1 0 59 60 1 0 60 61 1 0 61 62 1 0 62 63 2 0 63 64 1 0 64 65 1 0 65 66 1 0 66 67 2 0 66 68 1 0 68 69 1 0 69 70 1 0 65 71 1 0 71 72 1 0 72 73 1 0 73 74 2 0 74 75 1 0 75 76 1 0 75 77 2 0 77 78 1 0 78 79 2 0 71 80 1 0 69 10 1 0 78 72 1 0 80 15 1 0 1 81 1 0 1 82 1 0 1 83 1 0 2 84 1 0 2 85 1 0 3 86 1 0 3 87 1 0 4 88 1 0 4 89 1 0 5 90 1 0 5 91 1 0 6 92 1 1 7 93 1 0 8 94 1 0 9 95 1 0 10 96 1 6 11 97 1 1 12 98 1 0 13 99 1 1 14100 1 0 15101 1 6 16102 1 0 16103 1 0 20104 1 0 24105 1 0 26106 1 0 26107 1 0 27108 1 6 31109 1 0 31110 1 0 32111 1 0 32112 1 0 33113 1 0 33114 1 0 34115 1 0 34116 1 0 35117 1 0 35118 1 0 36119 1 0 36120 1 0 37121 1 0 37122 1 0 38123 1 0 38124 1 0 39125 1 0 39126 1 0 40127 1 0 40128 1 0 41129 1 0 41130 1 0 42131 1 0 42132 1 0 43133 1 0 43134 1 0 44135 1 0 44136 1 0 45137 1 0 45138 1 0 46139 1 0 46140 1 0 47141 1 0 47142 1 0 48143 1 0 48144 1 0 49145 1 0 49146 1 0 50147 1 0 50148 1 0 51149 1 0 52150 1 0 52151 1 0 52152 1 0 53153 1 0 53154 1 0 54155 1 0 54156 1 0 54157 1 0 55158 1 0 55159 1 0 59160 1 0 59161 1 0 60162 1 0 60163 1 0 61164 1 0 61165 1 0 62166 1 0 63167 1 0 64168 1 0 64169 1 0 65170 1 6 68171 1 0 68172 1 0 69173 1 6 70174 1 0 71175 1 6 73176 1 0 74177 1 0 76178 1 0 76179 1 0 M END