HMDB0115887 RDKit 3D PA(i-21:0/i-21:0) 143142 0 0 0 0 0 0 0 0999 V2000 17.5568 -2.2252 2.5078 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6361 -1.3081 1.3199 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6317 -1.7318 0.2937 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6501 0.1240 1.6094 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5874 0.7976 2.3262 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1907 0.8364 1.8083 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0150 1.4592 0.4975 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6817 1.5595 -0.1187 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8825 0.4166 -0.5414 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4037 -0.6207 0.3820 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5435 -1.6600 -0.3705 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3620 -1.0159 -1.0306 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4642 -0.3219 -0.0469 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3048 0.3458 -0.7409 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4503 -0.6318 -1.5040 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3522 0.2002 -2.1641 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4189 -0.6114 -2.9872 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6392 -1.6584 -2.2757 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7190 -1.0887 -1.1999 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7515 -0.1139 -1.7948 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8439 0.3988 -0.7188 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9136 -0.0999 0.4279 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9488 1.3814 -0.9377 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0138 2.0057 -0.1706 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1613 1.1456 0.2126 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9743 0.1292 1.2608 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3241 0.6071 2.4001 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1730 -0.6618 3.5309 P 0 0 0 0 0 5 0 0 0 0 0 0 1.0829 -0.5423 4.3356 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1521 -2.1598 2.7351 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5095 -0.6082 4.5623 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7702 0.6338 -0.9329 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0304 1.0430 -1.4063 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6069 1.9095 -0.7443 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5094 0.4044 -2.6233 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1928 -0.8838 -2.5908 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4780 -1.0829 -1.9214 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5384 -0.9032 -0.4661 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9491 -1.1637 0.0866 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9587 -0.2041 -0.5334 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6146 1.2226 -0.2233 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5682 2.1460 -0.9093 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9856 1.8692 -0.4724 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8441 2.8810 -1.2295 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3035 2.7691 -0.9650 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7879 1.3921 -1.3649 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.2567 1.2238 -1.1641 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.7516 1.3994 0.2263 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.1643 0.4219 1.2148 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.4925 -0.9817 0.7875 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.9740 -1.2537 0.6858 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.7189 -1.0476 1.9751 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.1721 -1.9693 3.0646 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.1658 -1.4779 1.7030 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6893 -2.0657 3.1626 H 0 0 0 0 0 0 0 0 0 0 0 0 18.4598 -2.0278 3.1570 H 0 0 0 0 0 0 0 0 0 0 0 0 17.6849 -3.2741 2.1634 H 0 0 0 0 0 0 0 0 0 0 0 0 18.6455 -1.5994 0.8341 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5876 -1.6871 0.6052 H 0 0 0 0 0 0 0 0 0 0 0 0 16.7888 -2.8109 -0.0096 H 0 0 0 0 0 0 0 0 0 0 0 0 16.7518 -1.1352 -0.6583 H 0 0 0 0 0 0 0 0 0 0 0 0 18.6026 0.3206 2.2153 H 0 0 0 0 0 0 0 0 0 0 0 0 17.9322 0.6773 0.6460 H 0 0 0 0 0 0 0 0 0 0 0 0 16.5553 0.4180 3.3875 H 0 0 0 0 0 0 0 0 0 0 0 0 16.9055 1.8754 2.4695 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6238 -0.0715 1.9539 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6559 1.5593 2.5495 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6733 0.9291 -0.2807 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4501 2.5096 0.4505 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9901 2.1621 0.6038 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6982 2.2874 -1.0037 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3661 -0.0573 -1.4787 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9472 0.8645 -1.0225 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7744 -0.2060 1.1735 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2544 -1.2000 0.8339 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1911 -2.1480 -1.1444 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2549 -2.4240 0.3739 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7662 -1.8213 -1.5914 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6469 -0.3259 -1.8469 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0678 -1.0349 0.7037 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0178 0.4685 0.4995 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7374 0.9253 -0.0051 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7584 1.1150 -1.4330 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9815 -1.2450 -2.2287 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0175 -1.3340 -0.7460 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8752 0.9031 -2.8376 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8785 0.7803 -1.3644 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0484 -1.1497 -3.7522 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7851 0.0900 -3.5729 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0244 -2.1947 -3.0293 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3599 -2.3217 -1.7491 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1724 -1.9517 -0.7734 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3048 -0.6249 -0.3932 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2461 0.7762 -2.2323 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2008 -0.6115 -2.6088 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3684 2.9436 -0.6911 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5131 2.3580 0.7828 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9644 1.8791 0.6581 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5408 -0.8336 0.9786 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0153 -0.1765 1.6602 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0942 -2.4118 2.5658 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1121 -1.3396 4.3553 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0992 1.1736 -3.2359 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5790 0.2623 -3.2796 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4507 -1.6399 -2.1538 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2421 -1.2455 -3.6840 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9039 -2.0910 -2.2441 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2471 -0.3731 -2.3772 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1617 0.0331 -0.1144 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9165 -1.7190 0.0165 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2250 -2.1758 -0.2275 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9094 -1.0897 1.1797 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0467 -0.4461 -1.5989 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9272 -0.4444 -0.0171 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5527 1.4642 -0.4497 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6882 1.3838 0.8952 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3401 3.2086 -0.6380 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4687 2.0136 -2.0225 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0379 2.0020 0.6185 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2411 0.8384 -0.8131 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4390 3.8945 -0.9284 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5822 2.7800 -2.3131 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8075 3.5384 -1.6228 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4864 3.0038 0.1036 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4683 1.2083 -2.3909 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2737 0.6602 -0.6756 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.6171 0.2170 -1.5178 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.7685 1.9381 -1.8699 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.6743 2.4498 0.5923 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.8595 1.2071 0.2033 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0795 0.5691 1.3650 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.7247 0.5947 2.1784 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.0561 -1.2405 -0.2061 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.0357 -1.7168 1.5124 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.0945 -2.3558 0.4485 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.4127 -0.7069 -0.1502 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.6639 0.0098 2.2760 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.0186 -2.5455 3.5379 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.6675 -1.3509 3.8474 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.4155 -2.6696 2.6774 H 0 0 0 0 0 0 0 0 0 0 0 0 -18.8121 -0.7360 2.2069 H 0 0 0 0 0 0 0 0 0 0 0 0 -18.3219 -2.5136 2.1223 H 0 0 0 0 0 0 0 0 0 0 0 0 -18.3894 -1.4579 0.6141 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 1 0 28 29 2 0 28 30 1 0 28 31 1 0 25 32 1 0 32 33 1 0 33 34 2 0 33 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 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 52 54 1 0 1 55 1 0 1 56 1 0 1 57 1 0 2 58 1 0 3 59 1 0 3 60 1 0 3 61 1 0 4 62 1 0 4 63 1 0 5 64 1 0 5 65 1 0 6 66 1 0 6 67 1 0 7 68 1 0 7 69 1 0 8 70 1 0 8 71 1 0 9 72 1 0 9 73 1 0 10 74 1 0 10 75 1 0 11 76 1 0 11 77 1 0 12 78 1 0 12 79 1 0 13 80 1 0 13 81 1 0 14 82 1 0 14 83 1 0 15 84 1 0 15 85 1 0 16 86 1 0 16 87 1 0 17 88 1 0 17 89 1 0 18 90 1 0 18 91 1 0 19 92 1 0 19 93 1 0 20 94 1 0 20 95 1 0 24 96 1 0 24 97 1 0 25 98 1 1 26 99 1 0 26100 1 0 30101 1 0 31102 1 0 35103 1 0 35104 1 0 36105 1 0 36106 1 0 37107 1 0 37108 1 0 38109 1 0 38110 1 0 39111 1 0 39112 1 0 40113 1 0 40114 1 0 41115 1 0 41116 1 0 42117 1 0 42118 1 0 43119 1 0 43120 1 0 44121 1 0 44122 1 0 45123 1 0 45124 1 0 46125 1 0 46126 1 0 47127 1 0 47128 1 0 48129 1 0 48130 1 0 49131 1 0 49132 1 0 50133 1 0 50134 1 0 51135 1 0 51136 1 0 52137 1 0 53138 1 0 53139 1 0 53140 1 0 54141 1 0 54142 1 0 54143 1 0 M END