HMDB0072046 RDKit 3D TG(8:0/i-19:0/i-13:0) 131130 0 0 0 0 0 0 0 0999 V2000 3.5005 5.8992 -2.0452 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0770 6.2564 -0.6356 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0285 5.6950 0.3881 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5393 6.1044 1.7685 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4272 5.5762 2.8400 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5490 4.0963 2.9355 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3374 3.3348 3.3094 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1424 3.4652 2.4913 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1121 3.9693 3.0713 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0023 3.1046 1.1693 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8164 3.2443 0.4461 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3213 2.3373 1.0314 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5573 2.7400 0.3336 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7571 2.1604 0.6898 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1287 0.8224 0.6506 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2511 0.0347 0.2457 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4984 0.4439 1.0762 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7772 -0.9531 1.3242 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1720 -1.6865 2.4716 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7343 -1.7926 2.6211 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2459 -2.6964 3.6862 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5904 -2.6066 5.1047 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9971 -2.8974 5.5154 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1871 -2.8333 7.0142 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9326 -1.5609 7.6928 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7789 -0.3879 7.3900 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8292 0.1312 6.0086 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3322 0.7499 8.3202 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0727 1.0115 0.9316 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4832 0.1605 1.9228 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5323 0.6014 3.1093 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8670 -1.2451 1.6391 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0692 -1.3606 0.7238 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4539 -2.7526 0.4298 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4888 -3.6771 -0.1566 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9250 -3.4613 -1.5062 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2168 -2.1759 -1.7842 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3824 -2.3608 -3.2137 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0734 -1.0905 -3.6210 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7838 -1.1402 -4.9173 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0257 -1.4889 -6.1328 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1301 -0.6260 -6.4990 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7866 -1.0436 -7.7861 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3209 -2.4415 -7.8078 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3738 -2.7392 -6.8051 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9187 -4.1302 -6.7823 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5950 -4.6184 -8.0225 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0793 -6.0542 -7.6627 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7114 -4.8069 -9.2171 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1207 4.8997 -2.3513 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5979 5.9762 -2.1799 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0422 6.6435 -2.7279 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9602 7.3560 -0.5465 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0879 5.7696 -0.4587 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0519 6.1100 0.2035 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0678 4.6006 0.2859 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6284 7.2239 1.8090 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4871 5.8606 1.8570 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4169 6.0809 2.7586 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9868 5.9313 3.8165 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0331 3.6870 2.0089 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3436 3.9063 3.7298 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0900 3.6146 4.3834 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6289 2.2338 3.3234 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9878 2.9384 -0.6093 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4516 4.2872 0.4103 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3683 2.6087 2.1029 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4396 2.7475 -0.7899 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6904 3.8565 0.5519 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8208 1.1506 1.8856 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1603 0.7785 0.2077 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6248 -1.5233 0.3514 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9022 -1.0738 1.4703 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6825 -2.6523 2.5951 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5360 -1.0703 3.4056 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2081 -0.8004 2.7523 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3169 -2.2288 1.6412 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0743 -2.7159 3.6541 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4020 -3.8068 3.3412 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2588 -1.6023 5.4941 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9300 -3.3655 5.6421 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7065 -2.2851 5.0181 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2422 -3.9632 5.1852 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2449 -3.1923 7.2153 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5630 -3.6791 7.4323 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8326 -1.3349 7.6432 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0774 -1.7575 8.8096 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8228 -0.6342 7.7836 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7130 -0.2093 5.4220 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8868 0.0777 5.4319 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0175 1.2557 6.0828 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1766 0.3994 9.3462 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1605 1.5045 8.3665 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4199 1.2171 7.9373 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1810 -1.7011 2.5951 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0106 -1.8465 1.2657 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9302 -0.9455 1.3689 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9950 -0.6610 -0.0852 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9537 -3.2437 1.3247 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3343 -2.6867 -0.2967 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6017 -3.8835 0.5185 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9588 -4.7275 -0.2001 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7585 -3.6007 -2.2819 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2736 -4.3508 -1.7294 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9057 -1.3108 -1.9146 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5998 -1.9191 -1.1258 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4879 -2.6112 -3.8372 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1324 -3.1475 -3.1112 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3837 -0.2076 -3.5403 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8514 -0.8855 -2.8258 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3123 -0.1570 -5.1408 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6705 -1.8370 -4.7663 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6815 -2.5673 -6.0435 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7154 -1.5224 -7.0307 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9365 -0.6180 -5.7315 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2053 0.4288 -6.6160 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0231 -0.9762 -8.5895 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5835 -0.3068 -8.0191 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8074 -2.5335 -8.8315 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4950 -3.1546 -7.8100 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0707 -2.4119 -5.7657 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2814 -2.0673 -6.9972 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0520 -4.8129 -6.5856 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6729 -4.2119 -5.9617 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5146 -4.0360 -8.2497 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0499 -6.0349 -7.1584 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1333 -6.6636 -8.6021 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2957 -6.5322 -7.0502 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6436 -4.8705 -8.9968 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9547 -5.8132 -9.6898 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9687 -4.0900 -10.0267 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 2 0 8 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 2 0 15 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 1 0 24 25 1 0 25 26 1 0 26 27 1 0 26 28 1 0 12 29 1 0 29 30 1 0 30 31 2 0 30 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 47 48 1 0 47 49 1 0 1 50 1 0 1 51 1 0 1 52 1 0 2 53 1 0 2 54 1 0 3 55 1 0 3 56 1 0 4 57 1 0 4 58 1 0 5 59 1 0 5 60 1 0 6 61 1 0 6 62 1 0 7 63 1 0 7 64 1 0 11 65 1 0 11 66 1 0 12 67 1 1 13 68 1 0 13 69 1 0 17 70 1 0 17 71 1 0 18 72 1 0 18 73 1 0 19 74 1 0 19 75 1 0 20 76 1 0 20 77 1 0 21 78 1 0 21 79 1 0 22 80 1 0 22 81 1 0 23 82 1 0 23 83 1 0 24 84 1 0 24 85 1 0 25 86 1 0 25 87 1 0 26 88 1 0 27 89 1 0 27 90 1 0 27 91 1 0 28 92 1 0 28 93 1 0 28 94 1 0 32 95 1 0 32 96 1 0 33 97 1 0 33 98 1 0 34 99 1 0 34100 1 0 35101 1 0 35102 1 0 36103 1 0 36104 1 0 37105 1 0 37106 1 0 38107 1 0 38108 1 0 39109 1 0 39110 1 0 40111 1 0 40112 1 0 41113 1 0 41114 1 0 42115 1 0 42116 1 0 43117 1 0 43118 1 0 44119 1 0 44120 1 0 45121 1 0 45122 1 0 46123 1 0 46124 1 0 47125 1 0 48126 1 0 48127 1 0 48128 1 0 49129 1 0 49130 1 0 49131 1 0 M END