HMDB0109711 RDKit 3D TG(19:0/i-12:0/17:0) 155154 0 0 0 0 0 0 0 0999 V2000 5.1481 7.1216 5.1695 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9432 6.1974 5.0116 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4312 4.8083 5.2626 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3507 3.7502 5.1450 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0050 2.4337 5.4180 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0487 1.2505 5.3508 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8858 0.0333 5.6486 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1440 -1.2452 5.6616 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4839 -1.5198 4.3076 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7625 -2.8494 4.3662 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1183 -3.0928 2.9932 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4181 -4.4179 3.0169 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2244 -4.7418 1.7311 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2849 -3.7238 1.3768 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9823 -4.0559 0.1088 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2014 -4.1949 -1.1358 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5077 -3.0739 -1.7566 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5554 -2.3181 -1.0322 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1065 -1.2980 -1.9925 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0085 -1.6860 -2.7721 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6343 0.0269 -2.0187 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2463 0.8437 -2.9661 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8031 2.2264 -3.1008 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5712 2.4295 -3.7083 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6250 2.2245 -2.7801 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9485 2.4101 -3.1901 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1061 2.7414 -4.4056 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0966 2.2447 -2.2856 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6517 1.6819 -0.9751 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7960 1.5702 0.0111 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2223 0.9540 1.2919 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2496 0.8234 2.3457 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4035 -0.0473 2.1311 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2405 -1.4987 2.0692 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4455 -2.2169 1.0882 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7286 -2.1362 -0.3506 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0870 -2.5604 -0.7911 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2784 -2.4283 -2.2858 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2848 -3.2689 -3.0534 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5800 -3.0603 -4.5397 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6173 -3.8715 -5.3759 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1690 -3.4607 -5.1173 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9325 -2.0156 -5.4411 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8945 3.0899 -1.9977 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6379 4.2578 -1.9887 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2688 4.4959 -3.0809 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7478 5.2060 -0.8786 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3304 4.8221 0.4520 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9781 3.9058 1.3529 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3445 2.5277 1.0267 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4825 2.3935 0.0800 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8109 0.9130 -0.1681 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9552 0.8448 -1.1261 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3705 -0.5783 -1.4236 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5277 -0.5728 -2.3996 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1055 0.1057 -3.6932 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0622 -1.9685 -2.6343 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9555 7.9076 5.9371 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3871 7.6545 4.2335 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0564 6.5785 5.5091 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1922 6.5220 5.7590 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5513 6.3501 3.9720 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2878 4.6079 4.5904 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8494 4.7943 6.2962 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5684 3.9349 5.9022 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9166 3.7572 4.1382 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8009 2.2662 4.6671 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5191 2.4007 6.4020 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6610 1.1457 4.3086 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1792 1.3803 6.0132 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4576 0.2250 6.5843 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6548 -0.0050 4.8242 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8311 -2.1041 5.8257 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3162 -1.2455 6.4229 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3079 -1.5158 3.5600 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8032 -0.6878 4.0576 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4464 -3.6755 4.6375 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9290 -2.7323 5.0861 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8637 -3.0776 2.1926 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3540 -2.2845 2.9089 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3312 -4.3505 3.8605 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1210 -5.2275 3.3700 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6990 -5.7634 1.8374 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5023 -4.8744 0.8877 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9756 -2.6928 1.4430 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0856 -3.8853 2.1975 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7680 -3.2368 -0.0267 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6242 -4.9791 0.2988 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9656 -4.5792 -1.9174 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5333 -5.1259 -1.0703 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0138 -3.4424 -2.7215 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2711 -2.3624 -2.2086 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1388 -1.7759 -0.1521 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3909 -2.9934 -0.7740 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3613 0.7390 -2.7957 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1021 0.3382 -3.9675 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4905 2.6990 -3.9039 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6731 1.7315 -4.5554 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6022 3.4624 -4.1126 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8358 1.5761 -2.8064 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5754 3.2350 -2.1197 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9256 2.4195 -0.5391 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1595 0.7052 -1.0538 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6054 0.9886 -0.3905 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1532 2.6070 0.3037 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6830 0.0573 0.9801 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4201 1.6785 1.6022 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6874 0.5591 3.3124 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5661 1.8994 2.5950 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1144 0.1454 3.0182 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0212 0.3665 1.2726 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2541 -2.0097 2.2619 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7469 -1.7671 3.0876 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5566 -3.3412 1.3978 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3631 -2.0807 1.2918 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0209 -2.8985 -0.8381 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4424 -1.2035 -0.8280 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2987 -3.6254 -0.5524 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9148 -1.9913 -0.3278 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3119 -2.8386 -2.4806 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2849 -1.3665 -2.6282 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2433 -2.8998 -2.8524 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4328 -4.3204 -2.7405 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5095 -1.9837 -4.7320 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6003 -3.4107 -4.7246 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8232 -3.6448 -6.4415 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7334 -4.9409 -5.1940 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8619 -3.7311 -4.0872 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5519 -4.1042 -5.8007 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9740 -1.8798 -6.0195 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8501 -1.3763 -4.5417 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7494 -1.6097 -6.0988 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8523 5.4978 -0.8234 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2736 6.1991 -1.1361 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2255 5.8367 1.0413 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1977 4.5108 0.4454 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3406 3.8607 2.3454 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9125 4.4447 1.8275 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6885 1.9945 1.9815 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4580 1.9035 0.7006 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4754 2.9170 -0.8521 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3794 2.8440 0.6474 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9030 0.3863 -0.5003 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1132 0.4598 0.8124 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7224 1.3707 -2.0778 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8214 1.3496 -0.6491 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5239 -1.0826 -1.9084 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6190 -1.1411 -0.5080 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3701 0.0220 -1.9938 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1753 1.2035 -3.5977 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6504 -0.3002 -4.5790 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0033 -0.1237 -3.7794 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6335 -2.6168 -1.8338 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1736 -2.0194 -2.5321 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8292 -2.3200 -3.6555 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 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 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 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 23 44 1 0 44 45 1 0 45 46 2 0 45 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 55 56 1 0 55 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 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 22 95 1 0 22 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 43132 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 54148 1 0 55149 1 0 56150 1 0 56151 1 0 56152 1 0 57153 1 0 57154 1 0 57155 1 0 M END