HMDB0096206 RDKit 3D TG(12:0/a-21:0/i-15:0)[rac] 155154 0 0 0 0 0 0 0 0999 V2000 -6.4973 8.2483 -5.2500 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3574 6.7709 -4.9167 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2100 5.9335 -6.1487 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0751 4.4705 -5.8242 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8774 4.2476 -4.9754 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6326 2.8172 -4.6105 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7843 2.1836 -3.8276 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4473 0.7530 -3.4865 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5892 0.0924 -2.7261 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2294 -1.3387 -2.3868 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0371 -1.4754 -1.4997 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2315 -0.8777 -0.1654 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3346 -0.3736 0.1420 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2330 -0.8452 0.7989 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5082 -0.2739 2.0731 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3856 -0.3083 3.0345 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0234 -1.7215 3.4581 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2197 -1.6438 4.6284 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7346 -2.7794 5.2408 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0255 -3.8928 4.6988 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9246 -2.7641 6.4620 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4755 -3.2848 6.3176 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3278 -2.4859 5.3891 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7278 -3.0649 5.2517 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5215 -2.1611 4.3500 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9232 -2.6413 4.1218 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6729 -1.6655 3.2426 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0818 -2.0690 2.9915 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2895 -3.3623 2.2891 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6918 -3.3933 0.8994 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2915 -2.3205 0.0218 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7451 -2.3324 -1.3639 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3861 -1.2219 -2.1845 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0434 -3.6160 -2.1053 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2641 0.4593 2.6626 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8040 1.5134 3.4183 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4657 1.7387 4.4947 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6732 2.3914 3.1459 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6188 1.8928 3.7115 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0687 0.5876 3.1291 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3321 0.7146 1.6599 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8381 -0.5069 0.9852 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9528 -1.7048 1.0081 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7487 -2.8338 0.3232 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0767 -4.1106 0.2462 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1371 -4.4801 -0.4380 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2554 -4.4576 -1.8880 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3168 -3.3078 -2.7645 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7075 -2.2746 -2.7961 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5427 -1.2926 -3.9351 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7017 -0.5633 -4.0681 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0463 0.3312 -2.9347 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0325 1.4013 -2.7603 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3478 2.3585 -1.6527 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6650 3.0694 -2.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7240 3.3476 -1.3399 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0754 4.2181 -2.5287 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4705 8.5119 -5.6739 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3879 8.8026 -4.2858 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6234 8.5385 -5.8752 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4796 6.7077 -4.2417 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2821 6.4779 -4.4036 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2555 6.2527 -6.6626 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0142 6.1255 -6.8946 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0276 4.1162 -5.3729 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8731 3.9464 -6.8027 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0610 4.7776 -3.9912 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0166 4.7501 -5.4110 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3644 2.1928 -5.5023 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7419 2.7659 -3.9584 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6702 2.2163 -4.4749 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8845 2.7505 -2.9020 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3941 0.1821 -4.4568 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4723 0.6355 -3.0036 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8868 0.6541 -1.8440 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4517 0.0587 -3.4236 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9797 -1.8178 -3.3729 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0676 -1.8873 -1.9505 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8893 -2.5879 -1.3560 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0883 -1.1107 -1.9435 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4319 -0.6957 2.5252 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7645 0.8052 1.8852 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7816 0.1563 3.9939 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4827 -2.1712 2.6004 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9699 -2.2647 3.6463 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4969 -3.3969 7.2128 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9421 -1.7445 6.9401 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9338 -3.3226 7.3295 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3761 -4.3525 6.0086 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8646 -2.2838 4.4150 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4776 -1.4840 5.8841 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7374 -4.1138 4.9087 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1548 -3.0881 6.2782 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0038 -1.9293 3.4105 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6334 -1.1751 4.8975 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9608 -3.6301 3.6140 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4857 -2.7218 5.0760 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1207 -1.4032 2.3190 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7213 -0.6941 3.8172 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6042 -1.2139 2.5057 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5811 -2.1526 3.9970 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3528 -3.6207 2.2560 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7719 -4.1576 2.8741 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6086 -3.3080 0.8893 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9686 -4.3673 0.4527 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0751 -1.2881 0.4277 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3934 -2.3726 -0.0175 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6595 -2.1936 -1.3689 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0601 -0.5991 -1.5560 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5777 -0.6023 -2.6195 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9598 -1.6047 -3.0497 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8945 -4.1845 -1.7110 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1571 -4.2972 -2.1339 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2783 -3.4150 -3.1913 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8748 3.4174 3.6025 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5590 2.5433 2.0537 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4059 2.6890 3.5951 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4801 1.7997 4.8284 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9662 0.2673 3.7006 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2339 -0.1259 3.2625 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4617 1.1630 1.1710 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1484 1.4893 1.5626 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9816 -0.2357 -0.1067 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8519 -0.7658 1.3513 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7938 -2.0240 2.0356 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0087 -1.5288 0.4923 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5929 -2.9963 1.1220 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3373 -2.4706 -0.5296 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8592 -4.9112 -0.0575 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9209 -4.4471 1.3452 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4978 -5.5386 -0.1085 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0209 -3.8490 0.0076 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1177 -5.2141 -2.2048 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6173 -5.1580 -2.3102 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3697 -2.8538 -2.6532 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4403 -3.7307 -3.8485 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6039 -1.6172 -1.8794 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7167 -2.6939 -2.7791 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3999 -0.5568 -3.9196 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7580 -1.8955 -4.8719 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5797 -1.1823 -4.4073 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5775 0.1402 -4.9659 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0369 0.8279 -3.0573 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0854 -0.2019 -1.9666 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1462 1.9987 -3.6926 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0034 0.9594 -2.5354 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5658 1.7464 -0.7720 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8187 3.9613 -1.3633 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5457 3.3657 -3.0813 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5280 2.3930 -1.8563 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3995 4.0319 -0.5351 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6235 2.8254 -0.9785 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6374 3.6883 -3.3124 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6961 5.0903 -2.1996 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1437 4.6741 -2.9406 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 2 0 12 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 2 0 19 21 1 0 21 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 32 34 1 0 16 35 1 0 35 36 1 0 36 37 2 0 36 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 53 54 1 0 54 55 1 0 54 56 1 0 56 57 1 0 1 58 1 0 1 59 1 0 1 60 1 0 2 61 1 0 2 62 1 0 3 63 1 0 3 64 1 0 4 65 1 0 4 66 1 0 5 67 1 0 5 68 1 0 6 69 1 0 6 70 1 0 7 71 1 0 7 72 1 0 8 73 1 0 8 74 1 0 9 75 1 0 9 76 1 0 10 77 1 0 10 78 1 0 11 79 1 0 11 80 1 0 15 81 1 0 15 82 1 0 16 83 1 1 17 84 1 0 17 85 1 0 21 86 1 0 21 87 1 0 22 88 1 0 22 89 1 0 23 90 1 0 23 91 1 0 24 92 1 0 24 93 1 0 25 94 1 0 25 95 1 0 26 96 1 0 26 97 1 0 27 98 1 0 27 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 33109 1 0 33110 1 0 33111 1 0 34112 1 0 34113 1 0 34114 1 0 38115 1 0 38116 1 0 39117 1 0 39118 1 0 40119 1 0 40120 1 0 41121 1 0 41122 1 0 42123 1 0 42124 1 0 43125 1 0 43126 1 0 44127 1 0 44128 1 0 45129 1 0 45130 1 0 46131 1 0 46132 1 0 47133 1 0 47134 1 0 48135 1 0 48136 1 0 49137 1 0 49138 1 0 50139 1 0 50140 1 0 51141 1 0 51142 1 0 52143 1 0 52144 1 0 53145 1 0 53146 1 0 54147 1 0 55148 1 0 55149 1 0 55150 1 0 56151 1 0 56152 1 0 57153 1 0 57154 1 0 57155 1 0 M END