HMDB0064933 RDKit 3D TG(i-21:0/i-17:0/a-13:0)[rac] 164163 0 0 0 0 0 0 0 0999 V2000 1.5009 -3.8231 0.9234 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3606 -4.7152 0.5373 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8600 -3.8508 0.3161 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0058 -3.1682 1.7449 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0924 -4.5994 0.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2461 -5.5576 -1.0363 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1403 -5.3294 -2.4542 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9686 -4.9842 -3.2366 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1947 -3.7333 -3.0353 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1084 -2.5441 -3.1733 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4348 -1.2404 -2.9885 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6620 -0.9871 -4.0045 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2814 0.3420 -3.7392 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9874 0.8737 -4.6080 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0901 1.0075 -2.5525 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5847 2.2509 -2.1867 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1466 2.5816 -0.7271 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0608 1.9097 0.2109 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9410 2.2725 1.5419 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8519 1.7444 2.4773 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7514 0.9551 2.1218 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7136 2.1657 3.8993 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8961 1.9744 4.7222 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4712 0.6588 5.0512 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5558 -0.2429 5.8380 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1342 -1.4511 6.4033 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7350 -2.5650 5.7246 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8272 -3.4044 4.8276 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6390 -4.5977 4.3538 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8327 -5.5697 3.5378 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6846 -6.7821 3.1916 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9852 -7.8476 2.4292 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4876 -7.4760 1.0728 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7820 -8.6600 0.4053 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3176 -8.2749 -0.9746 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4548 -7.8903 -1.8906 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8203 -7.5164 -3.2404 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8921 -7.1161 -4.2237 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3487 -6.7111 -5.5507 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4695 -6.3235 -6.5213 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4638 -5.4792 -5.4649 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2097 2.4685 -0.6001 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1227 3.4874 -0.5986 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6660 4.6535 -0.7215 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5680 3.2926 -0.4718 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4660 4.3764 -0.8760 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3643 5.6577 -0.1563 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6480 5.6301 1.3154 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5602 7.0452 1.8119 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2368 7.7070 1.6859 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2920 9.1602 2.1473 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2592 9.9454 1.2515 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7543 9.9441 -0.1564 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6394 10.6679 -1.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9981 9.9932 -1.1864 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8921 10.6693 -2.1719 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1980 10.0146 -2.3399 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1181 9.8736 -1.1989 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6697 9.0870 -0.0246 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4024 9.2225 -1.7465 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4854 -4.2174 0.5984 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5846 -3.6659 2.0349 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4219 -2.8063 0.4923 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1435 -5.3867 1.3785 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5880 -5.3439 -0.3454 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6568 -3.0647 -0.3873 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1294 -2.4948 1.8001 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9635 -2.6581 1.7448 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8893 -3.9449 2.5039 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5270 -5.0257 1.0327 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8967 -3.7847 -0.1457 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3062 -6.0374 -0.8500 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6264 -6.5334 -0.7574 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5967 -6.2660 -3.0054 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0022 -4.5827 -2.7897 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1814 -5.1065 -4.3711 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2108 -5.8438 -3.1035 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5450 -3.6247 -3.9400 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4537 -3.7712 -2.1870 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8936 -2.6486 -2.3860 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6497 -2.6296 -4.1452 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0840 -1.1142 -1.9473 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1956 -0.4260 -3.1538 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1602 -0.9031 -4.9878 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4232 -1.7575 -4.0613 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1658 3.0073 -2.8779 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6840 2.3556 -2.2156 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3899 3.7065 -0.7110 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9514 0.7890 0.1641 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1408 2.0906 -0.0704 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7646 1.7562 4.3345 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5237 3.2865 3.8298 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7585 2.5936 4.2538 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8056 2.5417 5.7235 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3946 0.8065 5.6449 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8129 0.1844 4.1011 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1973 0.3990 6.7011 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5947 -0.4345 5.2670 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8405 -1.0879 7.2695 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2889 -1.8844 7.0867 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0804 -3.3161 6.5141 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6999 -2.3462 5.1898 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4297 -2.8549 3.9783 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0190 -3.7890 5.4742 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4533 -4.1892 3.6961 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1502 -5.0949 5.2072 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -5.9520 4.1609 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4164 -5.0883 2.6544 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0975 -7.2311 4.1186 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5766 -6.3719 2.6309 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5998 -8.7802 2.3409 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1009 -8.1733 3.0609 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2951 -7.1614 0.3899 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6903 -6.6920 1.2028 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4270 -9.5611 0.3996 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8624 -8.8221 1.0165 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6681 -7.3753 -0.9161 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6750 -9.0599 -1.4309 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1481 -8.7542 -2.0337 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9425 -6.9782 -1.5337 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1793 -6.6386 -3.0420 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2007 -8.3386 -3.5899 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5748 -7.9738 -4.3344 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5030 -6.2753 -3.8181 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7649 -7.5098 -6.0100 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7042 -5.2466 -6.4839 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0901 -6.5373 -7.5450 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3664 -6.9568 -6.3504 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7008 -5.5576 -4.6726 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9121 -5.4328 -6.4333 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0715 -4.5457 -5.4176 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8084 2.4033 -1.1463 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8413 2.8740 0.5483 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3725 4.6087 -1.9750 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5480 4.0217 -0.8074 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1538 6.3414 -0.5922 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3639 6.0761 -0.3055 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8793 5.0294 1.8819 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6208 5.1897 1.5828 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9467 7.0843 2.8764 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3427 7.6137 1.2342 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5630 7.2107 2.4554 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7174 7.6225 0.7455 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2912 9.5943 1.9755 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6021 9.2470 3.1867 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2823 9.6289 1.3938 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1933 11.0008 1.6346 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7390 10.4516 -0.1078 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5526 8.9133 -0.5353 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8122 11.7328 -0.8337 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1737 10.6397 -2.1212 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4186 10.0981 -0.1577 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8538 8.9454 -1.3994 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9541 11.7739 -2.0025 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3491 10.6036 -3.1664 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7738 10.5860 -3.1444 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0568 9.0099 -2.8356 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4370 10.8943 -0.8510 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9084 8.3118 -0.2597 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5591 8.4497 0.3165 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4532 9.6848 0.8873 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9998 9.9346 -2.3245 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1476 8.3696 -2.4009 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0219 8.8134 -0.9198 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 3 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 2 0 13 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 2 0 20 22 1 0 22 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 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 39 41 1 0 17 42 1 0 42 43 1 0 43 44 2 0 43 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 58 60 1 0 1 61 1 0 1 62 1 0 1 63 1 0 2 64 1 0 2 65 1 0 3 66 1 0 4 67 1 0 4 68 1 0 4 69 1 0 5 70 1 0 5 71 1 0 6 72 1 0 6 73 1 0 7 74 1 0 7 75 1 0 8 76 1 0 8 77 1 0 9 78 1 0 9 79 1 0 10 80 1 0 10 81 1 0 11 82 1 0 11 83 1 0 12 84 1 0 12 85 1 0 16 86 1 0 16 87 1 0 17 88 1 6 18 89 1 0 18 90 1 0 22 91 1 0 22 92 1 0 23 93 1 0 23 94 1 0 24 95 1 0 24 96 1 0 25 97 1 0 25 98 1 0 26 99 1 0 26100 1 0 27101 1 0 27102 1 0 28103 1 0 28104 1 0 29105 1 0 29106 1 0 30107 1 0 30108 1 0 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 40126 1 0 40127 1 0 40128 1 0 41129 1 0 41130 1 0 41131 1 0 45132 1 0 45133 1 0 46134 1 0 46135 1 0 47136 1 0 47137 1 0 48138 1 0 48139 1 0 49140 1 0 49141 1 0 50142 1 0 50143 1 0 51144 1 0 51145 1 0 52146 1 0 52147 1 0 53148 1 0 53149 1 0 54150 1 0 54151 1 0 55152 1 0 55153 1 0 56154 1 0 56155 1 0 57156 1 0 57157 1 0 58158 1 0 59159 1 0 59160 1 0 59161 1 0 60162 1 0 60163 1 0 60164 1 0 M END