HMDB0102093 RDKit 3D TG(i-15:0/a-17:0/8:0)[rac] 131130 0 0 0 0 0 0 0 0999 V2000 7.4922 0.8960 0.4124 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8026 1.0030 1.7427 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9090 -0.2078 1.9503 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2221 -0.0979 3.2929 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3381 -1.3318 3.4525 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6109 -1.2774 4.7941 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7533 -2.4603 5.0538 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6579 -2.7195 4.1194 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4884 -2.3584 4.3819 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8512 -3.3624 2.9328 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0004 -3.7353 1.9275 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1761 -2.7010 1.2186 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0416 -1.7454 0.5005 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3354 -0.8340 -0.3255 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1227 0.0576 -1.0473 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3989 0.0224 -0.9361 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6078 1.0844 -1.9707 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6687 0.5745 -3.4170 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1976 -0.6607 -3.4679 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2185 -1.2731 -4.8562 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0974 -2.5083 -4.8919 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5211 -2.1849 -4.5196 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1790 -1.1938 -5.4550 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2484 -1.7296 -6.8673 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8965 -0.7215 -7.7533 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1713 0.5911 -7.8552 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7927 0.3898 -8.4141 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0034 1.6496 -8.5555 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3828 1.3857 -9.1303 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7804 2.3700 -7.2342 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7586 -2.1255 2.1339 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1094 -2.3541 2.0033 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4161 -3.1099 0.9970 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2357 -1.8872 2.8161 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0791 -2.4235 4.1890 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1537 -2.2323 5.1655 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6616 -0.9255 5.5408 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6294 0.0385 6.0954 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3492 1.2862 6.5644 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4104 2.3104 7.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5369 2.8302 5.9692 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5771 3.8915 6.4761 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8215 4.4670 5.3398 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0187 3.5134 4.5362 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6852 4.2862 3.4221 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5607 3.4978 2.5317 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8880 2.3699 1.8133 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8372 3.0360 3.1960 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6071 4.2756 3.6489 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9993 0.1702 -0.2529 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5073 1.8876 -0.1048 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5479 0.5270 0.5630 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5687 1.0362 2.5402 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1704 1.9109 1.7197 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1730 -0.2549 1.1129 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5124 -1.1376 1.9381 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6418 0.8129 3.4157 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0405 -0.1966 4.0578 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6452 -1.4451 2.6163 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0040 -2.2038 3.4844 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3836 -1.2048 5.5901 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0209 -0.3261 4.8089 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4254 -3.3545 5.0989 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3522 -2.3324 6.1052 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3025 -4.5273 2.3874 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5388 -4.3929 1.1546 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4349 -3.2738 0.4232 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7160 -2.3422 -0.1768 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7167 -1.1550 1.1381 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4421 1.3367 -1.7705 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1935 2.0217 -1.8412 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1757 1.3606 -4.0225 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7153 0.3646 -3.7197 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0875 -1.4277 -2.7317 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2424 -0.3079 -3.2503 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8085 -1.6160 -5.0983 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5088 -0.5252 -5.5890 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0022 -2.9429 -5.8858 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7161 -3.2142 -4.1527 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1033 -3.1249 -4.5922 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5910 -1.8130 -3.5008 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2174 -1.0644 -5.0968 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6974 -0.2187 -5.4730 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2602 -2.0571 -7.2445 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8971 -2.6218 -6.8427 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9176 -0.5303 -7.3513 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0437 -1.0879 -8.7931 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7437 1.2132 -8.5849 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1697 1.1556 -6.9020 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9309 -0.0181 -9.4520 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1979 -0.3745 -7.8817 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5194 2.3653 -9.2286 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3677 0.3776 -9.6158 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6624 2.1151 -9.9080 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1682 1.4156 -8.3486 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6233 2.9951 -6.9325 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0849 3.0746 -7.4223 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4172 1.6869 -6.4565 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3347 -0.7755 2.8185 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2036 -2.2536 2.4180 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7759 -3.5078 4.0919 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1247 -1.9555 4.6082 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8884 -2.7737 6.1497 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0225 -2.9050 4.8174 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3014 -0.4209 4.7728 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3873 -1.0698 6.4050 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1969 -0.4360 6.9995 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8285 0.2474 5.3932 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0170 1.6807 5.7460 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0629 1.0354 7.3987 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9253 3.1972 7.5200 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7177 1.8920 7.8438 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9330 2.0388 5.5188 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2049 3.2469 5.1888 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8639 3.4065 7.1812 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1222 4.6407 7.0470 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5901 4.9073 4.6313 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2241 5.3639 5.6436 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6036 2.6952 4.1850 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7761 3.0891 5.2303 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1052 4.8270 2.8478 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2813 5.0839 3.9084 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9131 4.2151 1.7236 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1739 2.5836 1.6385 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3606 2.2649 0.8162 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0498 1.3846 2.3143 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4415 2.5702 2.3601 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6754 2.3395 4.0322 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5749 4.3972 4.7559 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6624 4.2253 3.2702 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1940 5.2087 3.2177 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 27 28 1 0 28 29 1 0 28 30 1 0 12 31 1 0 31 32 1 0 32 33 2 0 32 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 48 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 6 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 26 89 1 0 27 90 1 0 27 91 1 0 28 92 1 0 29 93 1 0 29 94 1 0 29 95 1 0 30 96 1 0 30 97 1 0 30 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 47124 1 0 47125 1 0 47126 1 0 48127 1 0 48128 1 0 49129 1 0 49130 1 0 49131 1 0 M END