HMDB0067388 RDKit 3D TG(i-21:0/i-18:0/17:0) 179178 0 0 0 0 0 0 0 0999 V2000 2.0190 -9.4785 3.3402 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9946 -8.8752 4.7235 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5686 -7.4174 4.6836 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1678 -7.2651 4.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1426 -5.7860 4.0914 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5161 -5.5026 3.5074 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6129 -6.0428 2.0946 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5721 -5.4444 1.1646 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7569 -6.0981 -0.1820 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2261 -5.6410 -1.2309 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6452 -5.9184 -0.8008 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6395 -5.5477 -1.8528 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6308 -4.1336 -2.2825 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8967 -3.1397 -1.1815 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9164 -1.7373 -1.7913 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1711 -0.6603 -0.7922 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1515 -0.5439 0.2723 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0835 -1.4218 1.1591 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2603 0.5156 0.3187 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2620 0.6880 1.2955 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5084 1.9303 1.0338 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3394 3.2073 1.1073 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3954 3.3269 0.2666 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3520 3.3245 -1.1125 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2500 3.1744 -1.6814 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5998 3.5059 -1.8586 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5195 3.4479 -3.3268 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0731 2.1122 -3.8486 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0464 2.0787 -5.3386 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1576 2.9572 -6.0792 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3049 2.9547 -5.9771 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0200 1.6994 -6.3052 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8518 0.5797 -5.3353 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4556 0.8730 -4.0028 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9940 1.0011 -4.0209 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6099 -0.2515 -4.4875 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0572 -0.4458 -4.4638 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0750 0.3202 -5.1414 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4805 1.6784 -4.8997 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6782 2.8831 -5.0219 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0853 3.1614 -6.3799 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3029 4.4716 -6.3780 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2070 5.6301 -6.0079 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3605 5.7923 -6.9460 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3614 6.9044 -6.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5676 2.1104 2.0059 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8361 2.3864 1.6047 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9473 2.4324 0.2873 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0426 2.6333 2.3129 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0636 3.1430 3.6914 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4122 4.4069 4.0511 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8949 4.4303 4.1162 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4206 3.5452 5.2115 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0622 3.4171 5.3033 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4314 2.6344 6.5549 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9019 2.3469 6.6686 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3230 1.4294 5.5793 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8035 1.0697 5.6741 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0549 0.4702 7.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3646 -0.0990 7.3462 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8908 -1.3151 6.7330 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1199 -1.3923 5.2783 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7560 -2.7735 4.9562 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9846 -2.8115 3.4640 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7681 -3.8375 5.3435 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0365 -9.9425 3.1137 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2113 -8.6568 2.6069 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7897 -10.2529 3.2216 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3181 -9.4184 5.4194 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0018 -8.8953 5.1786 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6364 -7.0428 5.7063 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2883 -6.8815 4.0520 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1698 -7.6275 3.0605 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5642 -7.8427 4.7007 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6614 -5.2337 3.6016 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1969 -5.4902 5.1713 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6586 -4.4146 3.4428 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2638 -6.0159 4.1136 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5965 -7.1396 2.0725 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5927 -5.7144 1.6988 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4521 -5.5973 1.5419 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7300 -4.3607 1.0353 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6673 -7.2017 -0.0391 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7796 -5.8771 -0.5930 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0533 -4.5548 -1.4057 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0028 -6.1896 -2.1533 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7895 -7.0133 -0.5813 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9044 -5.4099 0.1512 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6605 -5.8488 -1.4759 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4341 -6.1797 -2.7486 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6298 -3.8790 -2.7430 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4006 -3.9557 -3.0662 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8755 -3.3845 -0.7414 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0795 -3.1337 -0.4218 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7876 -1.7403 -2.4937 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0140 -1.5526 -2.3887 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1309 -0.9246 -0.2805 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3492 0.3275 -1.2664 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6738 0.6600 2.3372 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4486 -0.1762 1.2635 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9588 1.9563 0.0449 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3826 4.0818 1.0143 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7154 3.3332 2.1654 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0394 4.5210 -1.5950 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3036 2.7020 -1.5110 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9109 4.2882 -3.7343 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5435 3.6272 -3.7702 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9182 1.4031 -3.5528 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2019 1.7063 -3.3444 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1129 1.0409 -5.7167 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1225 2.4633 -5.6426 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5403 4.0433 -6.0325 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3762 2.7417 -7.1996 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6804 3.8176 -6.6243 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5703 3.2582 -4.9318 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6771 1.3559 -7.3376 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1091 1.9550 -6.3774 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3262 -0.3189 -5.8281 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2008 0.2742 -5.1620 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2051 0.1170 -3.2368 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1312 1.8600 -3.5942 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3483 1.2675 -3.0141 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1732 1.7886 -4.7482 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2397 -0.4768 -5.5709 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0588 -1.0933 -3.9448 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3890 -0.6254 -3.3363 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1865 -1.5759 -4.7828 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0593 -0.3084 -5.0157 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9284 0.1066 -6.2736 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9110 1.7048 -3.8249 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4637 1.8472 -5.4847 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4303 3.7608 -4.8998 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9969 3.0913 -4.1716 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8823 3.2775 -7.1373 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4089 2.3886 -6.7451 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4705 4.4586 -5.6474 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8619 4.6398 -7.3718 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5188 5.5747 -4.9614 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3526 5.1281 -7.8187 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4560 6.8296 -7.3696 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3141 5.6575 -6.3531 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9424 7.7365 -5.6946 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3929 6.8271 -5.6540 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2757 7.1371 -7.2289 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6857 1.6624 2.2983 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7613 3.3142 1.6896 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6876 2.3124 4.3883 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1647 3.1951 4.0066 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6750 5.1719 3.2651 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8551 4.8297 4.9870 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5874 5.5021 4.3831 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4575 4.2364 3.1666 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8519 3.8873 6.1983 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8344 2.5014 5.0635 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5103 4.4188 5.4022 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4685 2.9383 4.4009 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1465 3.2913 7.4381 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1692 1.7156 6.6558 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1006 1.8757 7.6699 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4825 3.3012 6.6278 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7624 0.4538 5.6314 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1527 1.8521 4.5650 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3434 2.0728 5.6666 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1171 0.4480 4.8503 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2371 -0.2475 7.2975 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9194 1.3331 7.7685 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3683 -0.1953 8.4923 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1308 0.7418 7.2091 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9111 -1.5314 7.2264 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2686 -2.2415 7.0359 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1233 -1.4706 4.7546 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7694 -0.6054 4.8793 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6772 -2.8993 5.5346 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0280 -3.9020 3.1856 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1879 -2.2650 2.9366 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0021 -2.4326 3.2175 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7447 -3.3774 5.2495 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7928 -4.7082 4.6643 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9678 -4.1418 6.3989 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 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 2 0 17 19 1 0 19 20 1 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 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 43 45 1 0 21 46 1 0 46 47 1 0 47 48 2 0 47 49 1 0 49 50 1 0 50 51 1 0 51 52 1 0 52 53 1 0 53 54 1 0 54 55 1 0 55 56 1 0 56 57 1 0 57 58 1 0 58 59 1 0 59 60 1 0 60 61 1 0 61 62 1 0 62 63 1 0 63 64 1 0 63 65 1 0 1 66 1 0 1 67 1 0 1 68 1 0 2 69 1 0 2 70 1 0 3 71 1 0 3 72 1 0 4 73 1 0 4 74 1 0 5 75 1 0 5 76 1 0 6 77 1 0 6 78 1 0 7 79 1 0 7 80 1 0 8 81 1 0 8 82 1 0 9 83 1 0 9 84 1 0 10 85 1 0 10 86 1 0 11 87 1 0 11 88 1 0 12 89 1 0 12 90 1 0 13 91 1 0 13 92 1 0 14 93 1 0 14 94 1 0 15 95 1 0 15 96 1 0 16 97 1 0 16 98 1 0 20 99 1 0 20100 1 0 21101 1 6 22102 1 0 22103 1 0 26104 1 0 26105 1 0 27106 1 0 27107 1 0 28108 1 0 28109 1 0 29110 1 0 29111 1 0 30112 1 0 30113 1 0 31114 1 0 31115 1 0 32116 1 0 32117 1 0 33118 1 0 33119 1 0 34120 1 0 34121 1 0 35122 1 0 35123 1 0 36124 1 0 36125 1 0 37126 1 0 37127 1 0 38128 1 0 38129 1 0 39130 1 0 39131 1 0 40132 1 0 40133 1 0 41134 1 0 41135 1 0 42136 1 0 42137 1 0 43138 1 0 44139 1 0 44140 1 0 44141 1 0 45142 1 0 45143 1 0 45144 1 0 49145 1 0 49146 1 0 50147 1 0 50148 1 0 51149 1 0 51150 1 0 52151 1 0 52152 1 0 53153 1 0 53154 1 0 54155 1 0 54156 1 0 55157 1 0 55158 1 0 56159 1 0 56160 1 0 57161 1 0 57162 1 0 58163 1 0 58164 1 0 59165 1 0 59166 1 0 60167 1 0 60168 1 0 61169 1 0 61170 1 0 62171 1 0 62172 1 0 63173 1 0 64174 1 0 64175 1 0 64176 1 0 65177 1 0 65178 1 0 65179 1 0 M END