HMDB0267661 RDKit 3D PA(i-15:0/TXB2) 120120 0 0 0 0 0 0 0 0999 V2000 -10.1594 3.4977 -0.0723 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7576 2.3466 -0.8327 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1285 1.2196 0.1042 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7266 0.0588 -0.6180 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8725 -0.6108 -1.6241 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6173 -1.2426 -1.1534 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.8162 -2.2339 -0.1956 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5461 -0.2978 -0.8550 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7804 -0.3822 0.2522 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6895 0.5891 0.5444 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.1039 1.7227 1.1930 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1863 1.6416 2.5580 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1136 0.7283 3.0133 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8587 1.3380 3.2153 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8527 0.8006 2.2227 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1421 1.8321 1.6240 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5001 -0.0764 1.1939 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4249 -0.3926 0.1373 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9390 -1.2933 -0.8923 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4134 -2.4614 -1.1426 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2465 -3.0380 -0.4484 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1672 -3.3688 -1.4262 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5962 -2.2903 -2.2436 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9274 -1.2328 -1.4519 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4922 -0.1562 -1.1339 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3853 -1.3696 -1.0076 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0404 -0.3570 -0.2503 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1489 0.2920 -0.9796 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1751 -0.5142 -1.4027 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1551 -1.1594 -0.7024 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2024 -1.0194 0.5313 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1589 -2.0335 -1.4268 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1332 -1.6884 -2.8588 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6656 -0.4178 -3.3235 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3549 0.9223 -2.9387 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5660 1.6282 -1.6879 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9804 1.7697 -1.2061 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6060 0.4752 -0.8510 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0586 0.8438 -0.3910 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7057 -0.4323 -0.0169 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1162 -0.4053 0.3851 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5782 0.3442 1.5570 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4176 1.8236 1.6060 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1196 2.5193 0.4528 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1944 2.2541 2.8978 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3156 -0.9143 1.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1132 -1.2286 1.7741 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3980 -1.8490 3.2980 P 0 0 0 0 0 5 0 0 0 0 0 0 -0.9230 -1.8470 4.0453 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0021 -3.4169 3.2958 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4703 -0.8790 4.1889 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.8535 4.3001 -0.7742 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9514 3.8922 0.5893 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3277 3.2002 0.5835 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0943 2.0535 -1.6477 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7265 2.7441 -1.2688 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2621 0.9673 0.7348 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8952 1.6682 0.8038 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6255 0.4601 -1.1789 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1815 -0.6387 0.1220 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5604 0.1935 -2.3622 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4368 -1.3497 -2.2429 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2349 -1.8404 -2.0590 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5189 -2.0444 0.4440 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3248 0.5034 -1.5258 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0198 -1.2116 0.9165 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3389 0.9345 -0.4736 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5113 2.6446 2.9259 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8006 -0.1864 3.0992 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9610 0.5943 4.0326 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4191 2.2513 3.6663 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1214 0.1891 2.7980 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7222 2.6304 1.5256 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8447 -1.0451 1.6042 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2350 0.6029 -0.3611 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4863 -0.6650 0.6064 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8178 -0.9909 -1.5052 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8904 -3.0667 -1.9472 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8586 -2.4776 0.3974 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5385 -4.0499 0.0067 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3224 -3.8092 -0.8052 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4918 -4.2339 -2.0594 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3246 -1.8641 -2.9714 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7883 -2.7540 -2.8908 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2526 0.4921 -0.1322 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5845 1.0615 -0.2416 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7344 0.8764 -1.8536 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1306 -1.9406 -0.9335 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8025 -3.1075 -1.2605 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6353 -2.5728 -3.3937 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0157 -1.7983 -3.1917 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7888 -0.5820 -3.5530 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3550 -0.4819 -4.5138 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2454 1.1871 -3.2779 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8716 1.6070 -3.7590 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9713 1.3561 -0.7930 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2473 2.7626 -1.8837 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5977 2.2972 -1.9836 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9780 2.4018 -0.2595 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7435 -0.2611 -1.6247 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1556 0.0520 0.0827 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5298 1.2448 -1.3077 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8719 1.5730 0.3932 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0934 -1.0120 0.7405 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6343 -1.1116 -0.9287 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4097 -1.5068 0.5769 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7557 -0.1803 -0.5393 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0770 -0.0638 2.4880 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6952 0.1510 1.7409 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4377 2.2296 1.7519 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8875 1.8845 -0.0253 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4023 2.8299 -0.3509 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5694 3.4638 0.8338 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1572 1.7104 2.8180 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6359 1.8483 3.7647 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2768 3.3388 2.9460 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8780 -0.2095 1.7077 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8512 -1.8902 1.0742 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0171 -3.8576 2.4317 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1162 -1.4324 4.7053 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 12 13 1 0 12 14 1 0 14 15 1 0 15 16 1 0 15 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 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 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 43 45 1 0 27 46 1 0 46 47 1 0 47 48 1 0 48 49 2 0 48 50 1 0 48 51 1 0 17 10 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 6 7 64 1 0 8 65 1 0 9 66 1 0 10 67 1 6 12 68 1 0 13 69 1 0 14 70 1 0 14 71 1 0 15 72 1 1 16 73 1 0 17 74 1 1 18 75 1 0 18 76 1 0 19 77 1 0 20 78 1 0 21 79 1 0 21 80 1 0 22 81 1 0 22 82 1 0 23 83 1 0 23 84 1 0 27 85 1 1 28 86 1 0 28 87 1 0 32 88 1 0 32 89 1 0 33 90 1 0 33 91 1 0 34 92 1 0 34 93 1 0 35 94 1 0 35 95 1 0 36 96 1 0 36 97 1 0 37 98 1 0 37 99 1 0 38100 1 0 38101 1 0 39102 1 0 39103 1 0 40104 1 0 40105 1 0 41106 1 0 41107 1 0 42108 1 0 42109 1 0 43110 1 0 44111 1 0 44112 1 0 44113 1 0 45114 1 0 45115 1 0 45116 1 0 46117 1 0 46118 1 0 50119 1 0 51120 1 0 M END