HMDB0061397 RDKit 3D PC(DiMe(11,3)/MonoMe(13,5)) 154155 0 0 0 0 0 0 0 0999 V2000 -1.6414 -0.2474 -9.9899 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0649 -0.9698 -8.7303 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6033 -0.9726 -8.5962 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0823 0.4613 -8.5453 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5528 0.6337 -8.4049 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1367 0.0251 -7.1762 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6764 -1.2370 -7.0828 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0988 -1.3962 -5.7868 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7544 -2.6050 -5.1945 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8041 -0.2259 -5.1199 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0997 0.0279 -3.6874 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2124 -0.7701 -2.7441 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5762 -0.3551 -1.3567 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8624 -1.0463 -0.2510 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3769 -0.9695 -0.2753 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7339 -1.6503 0.9160 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1635 -0.9827 2.2178 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 0.4825 2.1758 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1171 1.2563 3.4074 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6174 2.7063 3.2853 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2474 3.3985 2.1433 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7337 4.8154 1.8832 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2999 4.7882 1.5248 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6871 5.8205 1.2390 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6552 3.5765 1.5128 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3330 3.2872 1.1936 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2097 2.3490 0.0416 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0666 1.9441 -0.3149 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1593 2.6905 -0.6168 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0886 3.9302 -0.5676 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4026 2.0138 -0.9940 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6613 2.6858 -0.5335 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7194 2.7452 0.9813 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9987 3.3683 1.4907 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0722 3.3269 2.9705 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1195 1.9993 3.6313 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2960 1.1417 3.4464 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6973 0.6071 2.1447 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7238 -0.2900 1.4576 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3011 -0.7105 0.1022 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3281 -1.5829 -0.6079 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5398 -1.2329 -1.6021 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7981 -2.2365 -2.0039 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7748 -2.2396 -3.1062 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3658 -2.1924 -2.5035 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3761 -2.2003 -3.6552 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1411 -3.3186 -1.2024 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5531 -4.6718 -1.3037 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1101 -2.9077 -0.3160 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8054 -3.7050 0.7530 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5057 2.8463 2.3476 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0418 1.6956 2.9751 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0777 1.3726 4.2804 P 0 0 0 0 0 5 0 0 0 0 0 0 2.4685 1.7943 3.8054 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7062 2.3796 5.5931 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1555 -0.2409 4.6852 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8491 -0.4441 6.0489 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9816 -1.9084 6.3162 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7068 -2.3317 7.6481 N 0 0 0 0 0 4 0 0 0 0 0 0 1.3372 -3.6494 7.8231 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7062 -2.5380 7.9358 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2465 -1.4889 8.6880 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2412 0.5664 -5.9912 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5002 0.8504 -9.8258 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3831 -0.3546 -10.7991 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6384 -0.6420 -10.2706 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6502 -1.9830 -8.6470 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6659 -0.3764 -7.8714 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8388 -1.4655 -7.6263 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9718 -1.5283 -9.4681 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6031 0.9001 -7.6402 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6581 1.0597 -9.3939 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7593 1.7433 -8.3976 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0280 0.2107 -9.3331 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7561 -1.9719 -7.8734 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4196 -2.3139 -4.3723 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3273 -3.1099 -5.9777 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9272 -3.2814 -4.8597 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9900 1.1268 -3.5225 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1825 -0.1808 -3.4741 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1630 -0.5649 -3.0203 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4496 -1.8457 -2.9058 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5174 0.7544 -1.2961 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6734 -0.5893 -1.2336 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3055 -0.6495 0.7037 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2065 -2.1135 -0.2688 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9511 0.0279 -0.4779 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0496 -1.5984 -1.1588 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6438 -1.4942 0.8254 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9407 -2.7194 0.8993 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5759 -1.4613 3.0209 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2282 -1.0242 2.4186 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3201 0.8917 1.3111 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6668 0.6062 1.9481 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2119 1.2505 3.5612 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6436 0.8459 4.3196 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9871 3.1822 4.2534 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5378 2.6882 3.3643 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2029 2.8025 1.2191 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3472 3.5189 2.3517 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3706 5.1802 1.0352 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9253 5.4176 2.7746 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1512 4.2766 0.8583 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6978 2.7742 -0.8927 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8088 1.3976 0.2451 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4065 0.9335 -0.6726 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4496 2.0355 -2.1255 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5491 2.1311 -0.8770 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7366 3.7009 -0.9754 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9219 3.5294 1.2626 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4129 1.8492 1.4877 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0072 4.4815 1.2108 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8360 2.9551 0.9471 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1591 3.8772 3.3739 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9135 3.9904 3.3329 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9648 2.1101 4.7629 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1542 1.4585 3.3380 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1916 1.7356 3.8465 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2915 0.2696 4.1777 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5829 -0.1183 2.3963 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2075 1.3021 1.4461 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6301 -1.2175 2.0803 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7269 0.0712 1.2892 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4600 0.2048 -0.5321 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2857 -1.1894 0.2384 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9569 -1.3694 -3.7330 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8658 -3.1945 -3.6628 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1740 -3.0944 -1.8962 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2132 -1.2794 -1.9114 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3548 -3.2239 -4.0754 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3569 -1.9206 -3.2922 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7219 -1.4507 -4.4036 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5562 -4.6933 -0.8011 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2541 -5.3813 -0.8344 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4557 -4.9617 -2.3637 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0390 -4.6995 0.3487 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0807 -3.7969 1.5941 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7283 -3.1441 1.0596 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5293 2.5866 1.9434 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6913 3.6615 3.0875 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0303 3.2804 5.3397 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5036 0.1353 6.7145 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2071 -0.1327 6.1850 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0312 -2.2326 6.0839 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2426 -2.4367 5.6468 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4479 -3.5604 7.8675 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9273 -4.1847 8.7002 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0658 -4.2275 6.9195 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2349 -1.5961 8.1289 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7418 -3.1512 8.8761 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1213 -3.1610 7.1473 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5214 -0.6666 8.8584 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2700 -1.1430 8.5000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2143 -2.1007 9.6372 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 2 0 7 8 1 0 8 9 1 0 8 10 2 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 1 0 22 23 1 0 23 24 2 0 23 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 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 44 45 1 0 45 46 1 0 43 47 2 0 47 48 1 0 47 49 1 0 49 50 1 0 26 51 1 0 51 52 1 0 52 53 1 0 53 54 2 0 53 55 1 0 53 56 1 0 56 57 1 0 57 58 1 0 58 59 1 0 59 60 1 0 59 61 1 0 59 62 1 0 10 63 1 0 63 6 1 0 49 41 2 0 1 64 1 0 1 65 1 0 1 66 1 0 2 67 1 0 2 68 1 0 3 69 1 0 3 70 1 0 4 71 1 0 4 72 1 0 5 73 1 0 5 74 1 0 7 75 1 0 9 76 1 0 9 77 1 0 9 78 1 0 11 79 1 0 11 80 1 0 12 81 1 0 12 82 1 0 13 83 1 0 13 84 1 0 14 85 1 0 14 86 1 0 15 87 1 0 15 88 1 0 16 89 1 0 16 90 1 0 17 91 1 0 17 92 1 0 18 93 1 0 18 94 1 0 19 95 1 0 19 96 1 0 20 97 1 0 20 98 1 0 21 99 1 0 21100 1 0 22101 1 0 22102 1 0 26103 1 0 27104 1 0 27105 1 0 31106 1 0 31107 1 0 32108 1 0 32109 1 0 33110 1 0 33111 1 0 34112 1 0 34113 1 0 35114 1 0 35115 1 0 36116 1 0 36117 1 0 37118 1 0 37119 1 0 38120 1 0 38121 1 0 39122 1 0 39123 1 0 40124 1 0 40125 1 0 44126 1 0 44127 1 0 45128 1 0 45129 1 0 46130 1 0 46131 1 0 46132 1 0 48133 1 0 48134 1 0 48135 1 0 50136 1 0 50137 1 0 50138 1 0 51139 1 0 51140 1 0 55141 1 0 57142 1 0 57143 1 0 58144 1 0 58145 1 0 60146 1 0 60147 1 0 60148 1 0 61149 1 0 61150 1 0 61151 1 0 62152 1 0 62153 1 0 62154 1 0 M CHG 1 59 1 M END