HMDB0095598 RDKit 3D TG(12:0/i-16:0/i-20:0) 155154 0 0 0 0 0 0 0 0999 V2000 -10.0868 -8.3177 -1.6895 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0935 -8.6276 -0.5703 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4295 -7.3526 -0.1347 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4059 -7.5831 0.9908 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7803 -6.2805 1.3730 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7229 -6.4089 2.4690 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1664 -5.0523 2.7487 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0727 -5.1232 3.8309 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6216 -3.7073 3.9751 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5625 -3.3631 4.9209 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2379 -4.0511 4.6638 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1977 -3.5188 5.5811 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5668 -2.6221 6.3876 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1025 -3.9329 5.5835 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0775 -3.3221 6.4513 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2205 -1.9127 5.8978 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1867 -1.0413 6.6550 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1485 0.1966 5.9747 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8771 1.3209 6.2511 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6704 1.2823 7.2071 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7348 2.5664 5.4341 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6582 2.5285 4.2340 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4360 3.7553 3.4077 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3214 3.7991 2.1862 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9765 5.0410 1.3981 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8459 5.1801 0.1675 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4611 6.4182 -0.6174 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3199 6.6275 -1.8008 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3414 5.5820 -2.8562 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0281 5.3282 -3.5442 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1454 4.3211 -4.6548 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5573 2.9810 -4.1520 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7402 1.9986 -5.2983 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5329 1.7950 -6.1448 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3263 1.2333 -5.4790 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6124 -0.1395 -4.9095 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4360 -0.7951 -4.2590 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8635 -0.0333 -3.0965 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3157 -1.0463 -5.2610 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7133 -1.9530 4.5697 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9639 -1.5940 3.4390 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8060 -1.2337 3.6753 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5287 -1.6596 2.0969 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6925 -1.6912 0.9243 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7720 -0.6833 0.4169 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3775 -0.1923 1.1983 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2993 0.7054 0.3951 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7505 1.9506 -0.1427 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7979 2.7214 -0.9851 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2290 1.9134 -2.1560 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2461 2.6764 -2.9680 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4966 3.0097 -2.2204 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5119 3.7313 -3.0923 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8927 2.8590 -4.2840 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4715 1.5495 -3.8588 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7214 1.6489 -3.0426 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7467 0.7225 -5.0922 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5760 -8.2116 -2.6578 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8878 -9.0734 -1.7575 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5938 -7.3358 -1.5136 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3529 -9.3407 -0.9826 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6839 -9.1189 0.2484 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1947 -6.6254 0.1904 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9286 -6.9329 -1.0283 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9788 -7.9833 1.8499 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6655 -8.3438 0.7001 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5439 -5.5774 1.7830 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2951 -5.7493 0.5368 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9479 -7.1558 2.2241 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2992 -6.7546 3.3724 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9654 -4.3777 3.0702 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6556 -4.6176 1.8520 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2709 -5.7249 3.4054 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4870 -5.4974 4.7673 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3123 -3.3506 2.9349 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5642 -3.0960 4.1479 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8948 -3.5342 5.9873 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4117 -2.2415 4.8836 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9779 -3.9020 3.5987 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3902 -5.1353 4.8035 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9849 -3.9097 6.4223 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6612 -3.2575 7.4474 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2309 -1.4680 5.8702 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9583 -0.9795 7.7289 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2013 -1.5083 6.4800 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7040 2.6675 5.0575 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9470 3.4123 6.0899 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5920 1.5912 3.6862 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7092 2.6105 4.6438 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 4.6296 4.0532 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4075 3.9235 3.0981 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3719 3.8901 2.5580 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2336 2.9006 1.5618 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9227 4.9951 1.0637 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0813 5.9364 2.0455 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8936 5.3704 0.5286 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7825 4.3080 -0.4841 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5277 7.3495 0.0093 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3984 6.3505 -0.9530 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3720 6.8122 -1.4653 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9944 7.5858 -2.3314 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0556 5.9296 -3.6551 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7719 4.6206 -2.4855 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5812 6.2894 -3.9040 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3223 4.9699 -2.7425 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8122 4.7029 -5.4657 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1172 4.2155 -5.0831 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7313 2.6171 -3.4810 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5092 3.0027 -3.5975 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5618 2.3309 -5.9567 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0500 1.0000 -4.8991 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3152 2.7552 -6.6737 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8213 1.0928 -6.9627 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5104 1.1975 -6.2313 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9834 1.8958 -4.6756 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4171 -0.0828 -4.1286 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0366 -0.7475 -5.7304 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7404 -1.8164 -3.9067 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0611 1.0477 -3.1220 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7648 -0.1827 -3.0169 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3115 -0.4068 -2.1263 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9551 -0.1121 -5.7005 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6503 -1.7141 -6.0832 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5044 -1.5884 -4.7192 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1203 -2.6526 2.0930 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4188 -0.9363 2.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4271 -1.9230 0.0346 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0840 -2.6787 0.9961 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2996 -1.1616 -0.5234 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3167 0.1852 -0.0896 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0015 -0.9236 1.7053 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0563 0.4841 2.0112 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7242 0.0882 -0.4554 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1766 0.9167 1.0436 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0778 1.7576 -0.8636 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3899 2.6872 0.5831 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6859 2.9587 -0.3646 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3676 3.6731 -1.3280 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3585 1.6013 -2.7717 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8000 1.0043 -1.7936 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4416 2.1398 -3.9250 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8176 3.6740 -3.2992 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0154 2.1290 -1.7840 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2715 3.6987 -1.3814 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1490 4.6776 -3.4941 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4211 3.8751 -2.4904 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0593 2.6900 -4.9679 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6985 3.4157 -4.8174 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6939 0.9650 -3.2845 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1556 2.6588 -2.9897 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5098 0.9649 -3.4548 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5202 1.2512 -2.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0478 -0.3295 -4.8077 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8325 0.5958 -5.7084 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6009 1.1286 -5.6645 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 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 37 39 1 0 16 40 1 0 40 41 1 0 41 42 2 0 41 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 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 15 81 1 0 15 82 1 0 16 83 1 6 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 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 38119 1 0 38120 1 0 38121 1 0 39122 1 0 39123 1 0 39124 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 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