HMDB0116669 RDKit 3D PG(i-12:0/i-21:0) 127126 0 0 0 0 0 0 0 0999 V2000 0.6136 4.1658 0.0305 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2265 3.2317 1.1569 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2046 4.0241 2.4227 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1478 2.7044 0.8712 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6378 1.7401 1.9668 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0042 1.3119 1.5224 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7285 0.3784 2.4065 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1114 -0.9414 2.6830 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8409 -1.7591 1.3932 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1005 -1.9341 0.6263 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1393 -2.5961 -0.6649 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8342 -3.9512 -1.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5926 -4.6881 -0.9338 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8652 -4.9616 0.3298 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7357 -5.6235 1.3291 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1769 -6.0898 2.6125 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4972 -5.2405 3.5573 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2407 -4.5455 3.3572 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9648 -5.3352 3.0151 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2241 -4.5502 2.8616 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2303 -3.5205 1.8235 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2912 -3.1885 1.0939 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4450 -2.8449 1.6494 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5614 -1.8110 0.6634 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7824 -2.0316 -0.1931 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7943 -1.0430 -1.2158 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8027 -1.0407 -2.1805 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9184 -1.9493 -2.0952 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7003 -0.0798 -3.2831 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5862 -0.4926 -4.2036 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4040 0.4325 -5.3797 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2879 -0.0581 -6.2861 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0419 -0.1472 -5.6216 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5919 1.1446 -5.1023 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7884 2.1547 -6.2354 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3503 3.4478 -5.7079 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5616 4.4584 -6.8149 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1247 5.7077 -6.1926 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3156 4.8030 -7.5642 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8718 -0.5525 1.5017 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8723 -0.3263 2.4152 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1841 0.9921 3.4157 P 0 0 0 0 0 5 0 0 0 0 0 0 3.2586 2.2361 2.5880 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6940 0.7388 4.1711 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9696 1.1829 4.5745 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4387 1.7125 5.7616 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3027 1.8345 6.7542 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7133 2.3643 7.9556 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1951 2.6893 6.1935 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8994 2.7407 7.0457 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6963 4.2028 -0.1310 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1371 5.1654 0.1657 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1480 3.7497 -0.9060 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9789 2.4125 1.1415 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6482 5.0523 2.3056 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7178 3.4631 3.2234 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8423 4.1979 2.8088 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8912 3.5132 0.7272 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1467 2.1334 -0.1009 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9142 0.9147 2.0326 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6691 2.3395 2.9018 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6186 2.2645 1.4913 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9780 1.0003 0.4520 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8188 0.9048 3.4137 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7853 0.3171 2.0640 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8083 -1.5543 3.2869 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1320 -0.8342 3.1554 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9733 -1.4059 0.8588 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6030 -2.7734 1.8607 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9119 -2.3099 1.3365 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4835 -0.8552 0.4598 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5725 -1.9030 -1.4465 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2114 -2.3979 -1.1222 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1447 -4.0466 -2.1472 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7118 -4.6264 -0.6056 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8022 -4.2222 -1.6428 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6832 -5.7224 -1.4468 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2797 -4.1452 0.7188 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0580 -5.7373 0.0355 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1364 -6.5647 0.8108 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7064 -5.0495 1.4767 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1015 -6.5704 3.1259 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6279 -7.0488 2.3496 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2719 -4.4631 3.8839 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4166 -5.8330 4.5347 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2958 -3.6723 2.7089 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0277 -4.0511 4.3624 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8725 -5.9772 2.1200 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1837 -6.0815 3.8423 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4771 -4.0780 3.8646 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1168 -5.1940 2.6708 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6276 -1.6588 0.1463 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8487 -3.0540 -0.6024 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7038 -1.8863 0.4329 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5219 0.9578 -2.9464 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6382 -0.1030 -3.8831 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6701 -1.5487 -4.5033 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6418 -0.4403 -3.5872 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2567 1.4781 -5.0493 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3322 0.3975 -5.9848 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2386 0.6311 -7.1445 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5743 -1.0903 -6.5853 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0239 -0.8811 -4.7824 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7545 -0.5509 -6.3697 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5889 0.9466 -4.6791 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0520 1.5563 -4.3060 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5720 1.7067 -6.9097 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1166 2.2978 -6.8336 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6483 3.8386 -4.9436 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3218 3.3072 -5.2055 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2948 4.0577 -7.5502 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7513 6.2553 -6.9548 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3469 6.3939 -5.8415 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7828 5.4159 -5.3214 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3692 5.8859 -7.8461 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2411 4.2562 -8.5528 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6151 4.6858 -6.9788 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8593 -0.6931 1.9795 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9362 0.3201 0.8193 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3905 1.0601 3.5316 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8640 2.7349 5.6293 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2038 1.0119 6.1636 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8597 0.8237 6.9639 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6051 2.7624 7.9269 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1053 2.3050 5.1877 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5562 3.7259 6.0426 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0025 3.5714 7.5347 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 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 1 0 21 22 2 0 21 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 29 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 1 0 37 39 1 0 24 40 1 0 40 41 1 0 41 42 1 0 42 43 2 0 42 44 1 0 42 45 1 0 45 46 1 0 46 47 1 0 47 48 1 0 47 49 1 0 49 50 1 0 1 51 1 0 1 52 1 0 1 53 1 0 2 54 1 0 3 55 1 0 3 56 1 0 3 57 1 0 4 58 1 0 4 59 1 0 5 60 1 0 5 61 1 0 6 62 1 0 6 63 1 0 7 64 1 0 7 65 1 0 8 66 1 0 8 67 1 0 9 68 1 0 9 69 1 0 10 70 1 0 10 71 1 0 11 72 1 0 11 73 1 0 12 74 1 0 12 75 1 0 13 76 1 0 13 77 1 0 14 78 1 0 14 79 1 0 15 80 1 0 15 81 1 0 16 82 1 0 16 83 1 0 17 84 1 0 17 85 1 0 18 86 1 0 18 87 1 0 19 88 1 0 19 89 1 0 20 90 1 0 20 91 1 0 24 92 1 6 25 93 1 0 25 94 1 0 29 95 1 0 29 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 0 36110 1 0 37111 1 0 38112 1 0 38113 1 0 38114 1 0 39115 1 0 39116 1 0 39117 1 0 40118 1 0 40119 1 0 44120 1 0 46121 1 0 46122 1 0 47123 1 1 48124 1 0 49125 1 0 49126 1 0 50127 1 0 M END