HMDB0063439 RDKit 3D TG(i-20:0/i-18:0/21:0) 188187 0 0 0 0 0 0 0 0999 V2000 -2.1404 2.0065 -1.7759 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5359 3.3220 -1.3808 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0897 3.4726 -1.8935 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4562 4.7863 -1.4527 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8981 4.9986 -1.9104 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3997 6.3094 -1.4034 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7969 6.6319 -1.7615 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8190 5.6002 -1.3556 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2013 6.1824 -1.5787 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3038 5.1827 -1.2912 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0981 4.4974 0.0242 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2733 3.5613 0.3683 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8994 2.7166 1.5355 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4627 3.4241 2.7850 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0196 2.2533 3.7068 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3672 2.7120 4.9502 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8565 1.5513 5.7597 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9231 0.6739 4.9178 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8330 1.4249 4.2641 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.6494 3.4449 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4991 -0.1077 2.3673 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7229 -0.2066 2.1938 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7162 -0.8157 1.4084 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4644 -1.5427 0.4397 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6780 -2.3068 -0.5357 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4127 -3.6065 -0.8828 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4577 -4.6920 -0.8827 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0233 -5.0561 0.3972 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5072 -4.4724 1.3946 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0184 -6.1006 0.5875 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1145 -6.4745 2.0968 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4596 -7.1126 2.3469 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6954 -7.4527 3.7726 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8127 -6.2897 4.7197 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0360 -6.8558 6.1038 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8568 -7.6456 6.6233 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6692 -6.7476 6.8262 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5422 -7.5274 7.2692 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6745 -6.5464 7.6012 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9081 -7.3273 7.9214 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0367 -6.3921 8.3417 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2701 -5.3216 7.3203 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5943 -5.8052 5.9485 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7393 -4.5561 5.0627 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0216 -5.0167 3.6688 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1489 -3.8109 2.7301 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2650 -2.9022 3.1385 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3633 -4.3116 1.3367 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9113 -1.7988 -1.5010 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5653 -1.8737 -1.7873 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1255 -2.5338 -1.0098 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0324 -1.1892 -2.9823 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3416 -1.5642 -3.3906 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7465 -0.8083 -4.6600 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0840 -1.1925 -5.1523 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5310 -0.4600 -6.3547 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9117 0.9550 -6.3049 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0169 2.0019 -5.8212 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6508 3.4089 -6.0128 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9300 3.5230 -5.2998 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6348 4.8089 -5.3730 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0964 6.0538 -4.9075 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0048 6.8631 -5.4037 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1147 7.5286 -6.7345 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1788 6.7770 -7.9820 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9708 6.0087 -8.4063 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3249 5.3085 -9.7085 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8459 7.0192 -8.7840 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5695 1.6241 -2.6433 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1157 1.2678 -0.9560 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1731 2.1921 -2.1679 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5762 3.4724 -0.2765 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0660 4.2033 -1.8218 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1668 3.3957 -2.9832 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4826 2.6054 -1.5340 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4716 4.8729 -0.3358 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1961 5.6150 -1.7952 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8828 5.0024 -3.0119 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5266 4.1612 -1.5216 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2545 6.3546 -0.2945 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7585 7.1385 -1.8256 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1065 7.6139 -1.2992 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8627 6.7468 -2.8798 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7301 5.3907 -0.2539 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6908 4.6402 -1.8878 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3599 7.1106 -1.0051 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2870 6.4410 -2.6535 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2433 5.7870 -1.1896 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3750 4.4518 -2.1188 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1617 3.8827 -0.0870 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9155 5.2048 0.8442 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2006 4.1158 0.4743 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3765 2.8982 -0.5126 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0082 2.0717 1.2379 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7006 2.0098 1.8374 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3226 3.9587 3.2354 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6302 4.1323 2.6458 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4091 1.5549 3.1297 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9868 1.7026 3.8949 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5850 3.4907 4.7931 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1316 3.2269 5.5936 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7103 0.9314 6.0957 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2753 1.8393 6.6508 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5231 -0.1309 5.5935 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5557 0.1536 4.1920 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1922 2.2579 3.6072 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2192 1.8809 5.1164 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1876 0.0117 4.0762 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1193 1.4099 3.0096 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2322 -0.8701 -0.0391 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1151 -2.2842 0.9980 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8326 -2.7991 0.1875 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9898 -3.5684 -1.7955 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0896 -3.8125 -0.0377 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2296 -7.0343 0.0251 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0373 -5.7542 0.4057 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0983 -5.5048 2.6555 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2670 -7.1153 2.3347 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4210 -8.1072 1.7836 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2928 -6.5740 1.8678 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8373 -8.0805 4.1085 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6608 -8.0132 3.8371 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7490 -5.6937 4.4790 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9420 -5.6208 4.7173 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2875 -6.0553 6.8384 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9013 -7.5578 6.0974 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6033 -8.5043 5.9905 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1694 -8.0658 7.6356 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4414 -6.2750 5.8278 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8989 -5.9562 7.5565 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9085 -8.2096 6.4786 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3378 -8.1221 8.1776 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3404 -5.9972 8.5104 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8013 -5.8143 6.7852 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6690 -8.0146 8.7441 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2320 -7.9602 7.0551 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7841 -5.9255 9.3078 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9925 -6.9621 8.4718 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1259 -4.6852 7.6794 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3682 -4.6599 7.2839 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8074 -6.4679 5.5780 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5788 -6.3221 5.9833 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6342 -3.9928 5.4570 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8400 -3.9252 5.1375 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0043 -5.5491 3.6058 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2154 -5.6587 3.2690 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1913 -3.2284 2.7991 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9433 -3.3525 3.8931 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8678 -1.9593 3.6257 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8423 -2.6211 2.2536 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3254 -3.4701 0.5949 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5209 -5.0109 1.0362 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3178 -4.8294 1.2655 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7325 -1.3360 -3.8632 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0871 -0.0714 -2.8071 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4354 -2.6472 -3.5809 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0605 -1.3376 -2.5559 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0020 -1.2093 -5.4503 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5912 0.2460 -4.5622 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1139 -2.2988 -5.4210 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8892 -1.0227 -4.3685 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7370 -0.6128 -7.1909 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4479 -1.0169 -6.7658 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8475 0.9969 -5.6340 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3291 1.3046 -7.3032 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0294 2.0368 -6.2781 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8759 1.9718 -4.6941 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8287 3.4773 -7.1074 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8667 4.1095 -5.7483 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6237 2.7671 -5.8245 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9111 3.0789 -4.2623 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0600 4.8633 -6.4376 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6437 4.6605 -4.8078 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0083 6.7928 -4.8694 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9565 5.9751 -3.7409 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9823 6.4175 -5.3672 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8654 7.7516 -4.6754 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1726 8.1929 -6.8001 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9213 8.3478 -6.7012 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0560 6.1126 -8.1141 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3357 7.5486 -8.8179 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5040 5.3645 -7.6796 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8582 5.7932 -10.5930 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4284 5.2670 -9.8364 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9735 4.2433 -9.6695 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1345 6.5029 -9.4368 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3643 7.3349 -7.8494 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2819 7.8813 -9.3278 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 1 0 20 21 1 0 21 22 2 0 21 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 2 0 28 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 25 49 1 0 49 50 1 0 50 51 2 0 50 52 1 0 52 53 1 0 53 54 1 0 54 55 1 0 55 56 1 0 56 57 1 0 57 58 1 0 58 59 1 0 59 60 1 0 60 61 1 0 61 62 1 0 62 63 1 0 63 64 1 0 64 65 1 0 65 66 1 0 66 67 1 0 66 68 1 0 1 69 1 0 1 70 1 0 1 71 1 0 2 72 1 0 2 73 1 0 3 74 1 0 3 75 1 0 4 76 1 0 4 77 1 0 5 78 1 0 5 79 1 0 6 80 1 0 6 81 1 0 7 82 1 0 7 83 1 0 8 84 1 0 8 85 1 0 9 86 1 0 9 87 1 0 10 88 1 0 10 89 1 0 11 90 1 0 11 91 1 0 12 92 1 0 12 93 1 0 13 94 1 0 13 95 1 0 14 96 1 0 14 97 1 0 15 98 1 0 15 99 1 0 16100 1 0 16101 1 0 17102 1 0 17103 1 0 18104 1 0 18105 1 0 19106 1 0 19107 1 0 20108 1 0 20109 1 0 24110 1 0 24111 1 0 25112 1 1 26113 1 0 26114 1 0 30115 1 0 30116 1 0 31117 1 0 31118 1 0 32119 1 0 32120 1 0 33121 1 0 33122 1 0 34123 1 0 34124 1 0 35125 1 0 35126 1 0 36127 1 0 36128 1 0 37129 1 0 37130 1 0 38131 1 0 38132 1 0 39133 1 0 39134 1 0 40135 1 0 40136 1 0 41137 1 0 41138 1 0 42139 1 0 42140 1 0 43141 1 0 43142 1 0 44143 1 0 44144 1 0 45145 1 0 45146 1 0 46147 1 0 47148 1 0 47149 1 0 47150 1 0 48151 1 0 48152 1 0 48153 1 0 52154 1 0 52155 1 0 53156 1 0 53157 1 0 54158 1 0 54159 1 0 55160 1 0 55161 1 0 56162 1 0 56163 1 0 57164 1 0 57165 1 0 58166 1 0 58167 1 0 59168 1 0 59169 1 0 60170 1 0 60171 1 0 61172 1 0 61173 1 0 62174 1 0 62175 1 0 63176 1 0 63177 1 0 64178 1 0 64179 1 0 65180 1 0 65181 1 0 66182 1 0 67183 1 0 67184 1 0 67185 1 0 68186 1 0 68187 1 0 68188 1 0 M END