HMDB0275876 RDKit 3D PGP(i-22:0/18:1(12Z)-2OH(9,10)) 153152 0 0 0 0 0 0 0 0999 V2000 2.2060 3.9836 0.1904 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6373 2.6324 -0.3176 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3899 2.8933 -1.1141 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4542 1.8639 -1.6468 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7600 2.2174 -2.3663 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5642 1.0725 -2.7524 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8053 0.8155 -2.4791 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8032 1.5052 -1.7454 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5920 0.9138 -0.6444 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.5256 1.9722 -0.2767 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0493 0.4157 0.6180 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5367 1.5525 1.1806 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0322 0.0122 1.6901 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3916 -0.4955 2.9559 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6362 -1.7435 2.8653 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8028 -2.1302 4.1168 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0505 -3.3527 3.7990 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0101 -4.0385 4.4844 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7002 -3.5228 4.9028 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2480 -2.8771 4.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3529 -1.5764 4.0150 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1381 -3.3836 3.0816 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9937 -2.7013 2.2398 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0999 -3.0053 0.8127 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8041 -2.0450 0.0298 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9662 -2.1078 -1.3586 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4618 -3.1070 -1.9237 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6581 -1.1184 -2.2003 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7157 0.0571 -2.5957 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3236 1.1196 -3.3632 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8398 2.4082 -3.7892 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6795 2.7255 -4.5933 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2297 4.0004 -5.0442 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7840 5.2709 -4.5070 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4114 5.3880 -3.6374 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9129 6.7765 -3.2331 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0569 6.5539 -2.1690 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4207 6.1525 -0.9028 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1471 5.4593 0.1882 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3024 5.2884 1.3764 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6180 4.2345 2.4305 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5089 2.9056 1.9322 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6480 1.5506 2.5979 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4773 0.5271 1.4977 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4459 -0.8684 1.4524 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5222 -1.5937 0.1171 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5044 -3.0811 0.4273 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3874 -1.4451 -0.8214 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3996 -2.8546 2.8998 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3380 -2.1949 2.1113 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8989 -2.2575 2.6538 P 0 0 0 0 0 5 0 0 0 0 0 0 6.2376 -0.9017 3.2830 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0774 -3.4115 3.8679 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0244 -2.4728 1.4022 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7117 -3.6590 0.7612 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6153 -3.9980 -0.3842 C 0 0 1 0 0 0 0 0 0 0 0 0 8.9402 -4.1342 -0.0243 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1560 -5.3641 -0.9112 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8044 -5.2406 -1.2824 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1901 -6.6767 -1.8731 P 0 0 0 0 0 5 0 0 0 0 0 0 6.2296 -7.7585 -1.8647 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8720 -7.1336 -0.8911 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6315 -6.4350 -3.4554 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8748 4.0898 1.2405 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2895 4.0138 0.1832 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6996 4.7873 -0.3667 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5258 2.0182 0.5777 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5027 2.2671 -0.9270 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8598 3.4474 -1.9783 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1750 3.6127 -0.5642 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7385 1.2257 -0.8488 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1543 1.2047 -2.3140 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3389 2.8994 -1.7949 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4080 2.6749 -3.2893 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0443 0.3131 -3.3670 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1870 -0.1708 -2.9147 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5486 2.5379 -1.3995 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6101 1.7648 -2.5316 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2952 0.1687 -1.1268 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9768 2.7891 -0.0797 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4046 -0.4339 0.4657 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1256 2.0936 1.7006 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7252 -0.7544 1.2934 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6294 0.8974 1.9583 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8951 0.3248 3.5370 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2937 -0.7110 3.6145 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3719 -2.6408 2.8589 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1286 -1.8837 1.9279 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2006 -1.2607 4.4425 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5643 -2.2764 4.9083 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9493 -4.1514 3.8456 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9308 -3.4143 2.7026 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7704 -4.9595 3.8587 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4368 -4.5376 5.4181 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8446 -2.9226 5.8240 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0998 -4.4016 5.3258 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8053 -1.6407 2.3846 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8883 -3.8723 0.7692 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2812 -3.5059 0.3082 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5674 -0.7676 -1.7306 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9165 -1.5993 -3.1547 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9697 -0.5265 -3.2627 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1097 0.3128 -1.7540 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7833 0.6000 -4.2954 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3192 1.3472 -2.8174 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7191 2.8136 -4.4648 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9406 3.2382 -3.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8824 2.1130 -5.5736 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8136 2.1142 -4.2399 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9758 4.2895 -5.9221 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3480 3.7292 -5.7858 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5066 5.9262 -5.4206 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6320 5.9357 -4.1456 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3271 4.9539 -4.2428 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5020 4.7672 -2.7576 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4042 7.2172 -4.1015 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1637 7.4598 -2.8821 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8065 5.8984 -2.5987 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5514 7.5313 -2.0300 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4076 5.7255 -1.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1171 7.1813 -0.4156 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9978 6.1621 0.4751 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7092 4.5567 -0.1255 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3407 6.2525 1.9785 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2505 5.1952 1.1156 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9062 4.4136 3.2517 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6167 4.4778 2.8272 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0311 2.8757 0.9059 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4335 2.7961 1.5508 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6053 1.5546 3.0935 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8534 1.4946 3.3711 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3799 0.8648 1.1598 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1749 0.8713 0.7451 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9761 -1.3813 2.1752 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3529 -1.2132 1.6088 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4638 -1.4302 -0.4070 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9838 -3.6699 -0.3563 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5413 -3.5114 0.4142 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9944 -3.3291 1.3692 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3661 -0.8285 -0.3931 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7761 -0.9309 -1.7588 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0272 -2.4156 -1.2521 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4107 -2.3976 3.8918 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6415 -3.9135 2.9196 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0219 -4.3208 3.5145 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6746 -3.5692 0.3318 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7431 -4.5136 1.4705 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5344 -3.3099 -1.2447 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4620 -3.3682 -0.3796 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7734 -5.7097 -1.7495 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1848 -6.1133 -0.0957 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0634 -6.6166 -1.1804 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8221 -5.8737 -3.4630 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 9 10 1 0 9 11 1 0 11 12 1 0 11 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 2 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 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 44 45 1 0 45 46 1 0 46 47 1 0 46 48 1 0 23 49 1 0 49 50 1 0 50 51 1 0 51 52 2 0 51 53 1 0 51 54 1 0 54 55 1 0 55 56 1 0 56 57 1 0 56 58 1 0 58 59 1 0 59 60 1 0 60 61 2 0 60 62 1 0 60 63 1 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 6 75 1 0 7 76 1 0 8 77 1 0 8 78 1 0 9 79 1 6 10 80 1 0 11 81 1 6 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 23 97 1 6 24 98 1 0 24 99 1 0 28100 1 0 28101 1 0 29102 1 0 29103 1 0 30104 1 0 30105 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 41126 1 0 41127 1 0 42128 1 0 42129 1 0 43130 1 0 43131 1 0 44132 1 0 44133 1 0 45134 1 0 45135 1 0 46136 1 0 47137 1 0 47138 1 0 47139 1 0 48140 1 0 48141 1 0 48142 1 0 49143 1 0 49144 1 0 53145 1 0 55146 1 0 55147 1 0 56148 1 6 57149 1 0 58150 1 0 58151 1 0 62152 1 0 63153 1 0 M END