HMDB0061410 RDKit 3D PC(DiMe(13,5)/DiMe(13,5)) 169170 0 0 0 0 0 0 0 0999 V2000 -5.9678 -4.7001 -3.4260 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2448 -5.8964 -2.8271 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8019 -5.5198 -2.5565 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0578 -6.7009 -1.9632 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6184 -6.3612 -1.6924 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5455 -5.2310 -0.7221 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2841 -4.0013 -0.9746 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2989 -3.2378 0.1345 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0169 -1.7834 0.0655 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4039 -1.4667 0.3498 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8737 -1.7498 1.7206 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1638 -0.9056 2.7720 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7013 -1.2401 4.1259 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0011 -0.3808 5.1647 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5282 -0.6225 6.5155 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9365 -0.3030 6.8142 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3527 1.0945 6.7877 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3704 1.9143 5.5805 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3319 1.4748 4.4847 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1744 2.4728 3.3589 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0944 2.1934 2.2134 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2488 3.1953 1.4398 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7328 1.0345 1.9594 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5964 0.7509 0.9253 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9890 0.8181 -0.4330 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1003 -0.3810 -0.6611 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8350 -1.5371 -0.3458 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0388 -2.9627 -0.6385 P 0 0 0 0 0 5 0 0 0 0 0 0 5.1547 -3.9904 -0.9902 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2546 -3.5997 0.6903 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0717 -2.9293 -2.0353 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3767 -4.1144 -2.1914 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5747 -4.0363 -3.4601 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4018 -3.8417 -4.6324 N 0 0 0 0 0 4 0 0 0 0 0 0 3.3289 -2.7486 -4.5212 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5329 -3.5597 -5.7652 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0693 -5.1012 -4.9099 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4311 2.0654 -0.7442 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9584 2.8369 -1.7370 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9651 2.2635 -2.3586 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5761 4.1757 -2.1803 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9141 4.3462 -3.4727 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5323 3.9681 -3.7290 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9648 2.6224 -3.4938 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5079 2.6271 -4.0558 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3255 3.6978 -3.4874 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7178 3.7269 -2.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7412 2.6852 -1.6211 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0247 2.9113 -2.3527 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2165 2.1319 -1.9877 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0653 0.6601 -2.1567 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4119 -0.0177 -1.8094 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8126 0.2722 -0.4270 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6318 1.2239 -0.0380 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7746 1.2198 1.2540 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6051 2.1239 2.1079 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6234 3.0494 2.8052 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7993 3.8564 1.8391 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8734 4.7224 2.6927 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9721 5.5900 1.8499 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0148 0.2104 1.7833 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8497 -0.1852 3.2224 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4103 -0.3827 0.7072 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5025 -1.5531 0.8427 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5979 -4.0819 1.1567 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7882 -3.7996 2.6020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7619 -5.3780 0.6286 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0959 -6.6077 1.4167 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9600 -3.8994 -2.6885 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4457 -4.4637 -4.3735 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0308 -4.9880 -3.6008 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7288 -6.2131 -1.8723 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2886 -6.7071 -3.5995 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7818 -4.6557 -1.8696 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3324 -5.2596 -3.5132 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5766 -6.9871 -1.0230 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0840 -7.5602 -2.6743 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1405 -6.0159 -2.6373 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0862 -7.2218 -1.2491 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6596 -1.2735 0.8334 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3482 -1.3985 -0.9340 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6398 -0.3789 0.1332 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0113 -2.0584 -0.4210 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9840 -1.4489 1.7449 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8243 -2.8047 2.0270 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9141 -1.0368 2.6692 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4191 0.1767 2.5959 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4455 -2.3388 4.3353 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7694 -1.1838 4.2600 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1195 0.6380 4.8126 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0840 -0.7893 5.1651 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3114 -1.7136 6.7544 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1415 -0.0434 7.2445 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1591 -0.7444 7.8336 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6424 -0.8736 6.1177 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7248 1.6791 7.5683 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4001 1.1775 7.2519 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7910 2.9515 5.9351 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3861 2.2159 5.1697 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3537 1.6309 4.9465 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2679 0.4457 4.2015 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4177 3.4647 3.7590 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1494 2.3957 2.9753 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5481 1.3651 0.9809 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9353 -0.3237 1.0792 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8951 0.6381 -1.1384 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2844 -0.3082 0.0958 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7539 -0.3587 -1.6981 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7242 -4.3745 1.1078 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6109 -4.2385 -1.3659 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0065 -5.0207 -2.1238 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1253 -5.0678 -3.5922 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7228 -3.3621 -3.3961 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2911 -3.0213 -4.0250 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6536 -2.4424 -5.5608 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8673 -1.8408 -4.0891 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1770 -4.5007 -6.2583 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0669 -2.9824 -6.5489 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6536 -2.9467 -5.4903 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1239 -5.1145 -4.5497 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4992 -5.9523 -4.4670 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1162 -5.3070 -5.9975 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8666 4.5717 -1.3664 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4782 4.8704 -2.0673 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9647 5.4844 -3.7063 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6180 3.9249 -4.2853 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3323 4.1877 -4.8390 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8978 4.7657 -3.1908 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9869 2.2452 -2.4631 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4899 1.8897 -4.1325 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1255 1.6189 -3.9222 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6422 2.8112 -5.1398 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2871 3.6917 -4.1140 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0955 4.7118 -3.8392 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2492 4.7104 -1.9001 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1074 3.7353 -1.3485 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3283 1.6859 -1.7247 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9108 2.9377 -0.5434 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7656 2.7551 -3.4536 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2442 4.0266 -2.3352 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5218 2.4081 -0.9425 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0913 2.4653 -2.6242 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8855 0.4345 -3.2252 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2632 0.2216 -1.5691 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1896 0.3126 -2.4983 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2339 -1.0974 -1.9570 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2882 2.6763 1.4464 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1026 1.5150 2.8767 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9040 2.4433 3.4183 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1462 3.7230 3.5286 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1594 3.1457 1.2616 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4540 4.4657 1.2140 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2666 4.1157 3.3719 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5806 5.3691 3.2908 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2783 5.4868 0.8014 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0855 6.6755 2.1269 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9199 5.2822 2.0064 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6830 0.1707 3.8513 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8887 0.2483 3.6096 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7872 -1.2928 3.3294 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0776 -2.5014 1.0462 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8653 -1.3896 1.7335 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8862 -1.6821 -0.0511 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3062 -2.8368 2.7362 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8734 -3.9320 3.1931 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5250 -4.5730 2.9889 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5987 -7.4753 0.9345 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1876 -6.7392 1.5534 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6539 -6.4734 2.4284 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 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 1 0 28 29 2 0 28 30 1 0 28 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 34 36 1 0 34 37 1 0 25 38 1 0 38 39 1 0 39 40 2 0 39 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 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 55 61 2 0 61 62 1 0 61 63 1 0 63 64 1 0 8 65 2 0 65 66 1 0 65 67 1 0 67 68 1 0 67 6 2 0 63 53 2 0 1 69 1 0 1 70 1 0 1 71 1 0 2 72 1 0 2 73 1 0 3 74 1 0 3 75 1 0 4 76 1 0 4 77 1 0 5 78 1 0 5 79 1 0 9 80 1 0 9 81 1 0 10 82 1 0 10 83 1 0 11 84 1 0 11 85 1 0 12 86 1 0 12 87 1 0 13 88 1 0 13 89 1 0 14 90 1 0 14 91 1 0 15 92 1 0 15 93 1 0 16 94 1 0 16 95 1 0 17 96 1 0 17 97 1 0 18 98 1 0 18 99 1 0 19100 1 0 19101 1 0 20102 1 0 20103 1 0 24104 1 0 24105 1 0 25106 1 0 26107 1 0 26108 1 0 30109 1 0 32110 1 0 32111 1 0 33112 1 0 33113 1 0 35114 1 0 35115 1 0 35116 1 0 36117 1 0 36118 1 0 36119 1 0 37120 1 0 37121 1 0 37122 1 0 41123 1 0 41124 1 0 42125 1 0 42126 1 0 43127 1 0 43128 1 0 44129 1 0 44130 1 0 45131 1 0 45132 1 0 46133 1 0 46134 1 0 47135 1 0 47136 1 0 48137 1 0 48138 1 0 49139 1 0 49140 1 0 50141 1 0 50142 1 0 51143 1 0 51144 1 0 52145 1 0 52146 1 0 56147 1 0 56148 1 0 57149 1 0 57150 1 0 58151 1 0 58152 1 0 59153 1 0 59154 1 0 60155 1 0 60156 1 0 60157 1 0 62158 1 0 62159 1 0 62160 1 0 64161 1 0 64162 1 0 64163 1 0 66164 1 0 66165 1 0 66166 1 0 68167 1 0 68168 1 0 68169 1 0 M CHG 1 34 1 M END