HMDB0068652 RDKit 3D TG(i-22:0/a-17:0/20:0)[rac] 188187 0 0 0 0 0 0 0 0999 V2000 4.6705 -0.8236 5.4724 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0165 -0.2108 5.2364 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7955 -0.9762 4.1974 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0233 -0.9755 2.8914 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7854 -1.7425 1.8201 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9559 -1.6900 0.5501 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7254 -2.4420 -0.5277 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9533 -3.8820 -0.1582 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6851 -4.6690 0.0396 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8413 -4.6930 -1.2178 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5901 -5.5100 -1.0568 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7761 -5.5280 -2.3225 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2923 -4.1582 -2.7274 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5215 -4.3286 -4.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9162 -3.0920 -4.5629 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8542 -1.9696 -4.8726 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9881 -0.8455 -5.4445 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7696 0.3757 -5.7789 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4582 1.0027 -4.6070 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4578 1.4546 -3.5701 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2373 1.3578 -3.7483 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9352 1.9705 -2.4340 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4034 2.4589 -1.2743 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7455 1.4824 -0.3628 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3370 0.6261 -0.9021 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4833 1.2015 -1.3561 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4840 1.9181 -0.7935 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4390 2.1441 0.4255 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6345 2.4425 -1.5911 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6033 1.3912 -1.9670 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3568 0.7110 -0.8822 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2852 1.6173 -0.1381 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0732 0.8996 0.9523 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8464 -0.2507 0.3912 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6743 -0.8995 1.4762 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3730 -2.1476 0.9117 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2807 -2.6731 2.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9971 -3.9018 1.6411 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2731 -5.1739 1.4071 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6075 -5.8184 2.5460 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5479 -5.2972 3.3577 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1628 -5.0597 3.1095 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5151 -4.2903 2.0437 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5679 -4.8905 0.6731 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8170 -4.0229 -0.3309 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8104 -4.5816 -1.7128 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1510 -5.9410 -1.7977 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6965 -5.8809 -1.3365 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0678 -6.2839 -3.2887 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2724 2.1606 0.8161 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9426 1.9390 1.9930 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9838 1.1505 1.9727 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6628 2.4642 3.3348 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5114 3.2996 3.5319 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7220 4.6074 2.9105 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1848 5.7198 3.2014 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5711 5.6752 2.6995 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6153 5.7022 1.1646 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0935 5.7199 0.7666 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2232 5.8305 -0.7252 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6597 5.8652 -1.1312 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3964 7.0372 -0.5188 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8289 7.0322 -1.0337 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5744 8.2009 -0.4208 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9986 8.2531 -0.9525 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9663 8.4282 -2.4672 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7428 6.9764 -0.6666 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8085 6.7353 0.8392 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5001 -1.7745 4.9599 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4897 -1.0170 6.5708 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8577 -0.1177 5.1328 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8855 0.8264 4.9092 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5935 -0.1743 6.1937 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9639 -2.0140 4.5437 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7894 -0.5240 4.0342 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8571 0.0574 2.5348 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0395 -1.4661 3.0244 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7456 -1.2135 1.6673 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9330 -2.7985 2.1378 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9975 -2.2116 0.7062 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7890 -0.6429 0.2580 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7299 -1.9489 -0.6815 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2048 -2.4021 -1.5048 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6539 -4.0111 0.6908 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5031 -4.3420 -1.0331 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9511 -5.7125 0.3219 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0883 -4.2293 0.8846 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6387 -3.6640 -1.5485 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4590 -5.2216 -1.9991 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9611 -5.0593 -0.2465 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7944 -6.5363 -0.7445 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3694 -5.9778 -3.1554 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9101 -6.2155 -2.1400 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1784 -3.5121 -2.9265 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6388 -3.7546 -1.9335 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1909 -4.7936 -4.7705 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6970 -5.0406 -3.7880 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3947 -3.3450 -5.5243 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1006 -2.6961 -3.8852 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4246 -1.6220 -3.9886 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5965 -2.2647 -5.6341 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5549 -1.2300 -6.4016 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1384 -0.6784 -4.7705 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4838 0.1286 -6.5924 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0430 1.1197 -6.2093 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1684 0.2656 -4.1683 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0768 1.8532 -4.9668 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7770 3.3825 -1.4213 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2965 2.8468 -0.6724 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5995 0.8197 -0.0043 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5814 -0.1008 -0.0113 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1063 -0.1156 -1.6121 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1705 2.9218 -2.4900 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0685 3.2849 -1.0193 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1066 0.6709 -2.6575 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3834 1.8806 -2.6317 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6205 0.3207 -0.1349 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9242 -0.1259 -1.3591 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7891 2.4937 0.3071 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0442 2.0360 -0.8525 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7548 1.5837 1.4545 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3396 0.4790 1.6733 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6080 0.2090 -0.3149 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2794 -0.9601 -0.1994 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4966 -0.2277 1.7956 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0382 -1.1297 2.3331 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9911 -1.7614 0.0488 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6767 -2.8713 0.4980 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0967 -1.8592 2.0637 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8381 -2.6252 3.0052 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6908 -3.6876 0.7757 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7105 -4.1188 2.5085 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6670 -5.1558 0.5124 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1297 -5.9242 1.1151 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4577 -6.2872 3.2194 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2098 -6.8388 2.1274 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5267 -6.0873 4.2847 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9239 -4.4075 4.0203 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7382 -4.5914 4.1095 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5493 -6.0800 3.2222 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8362 -3.2078 2.0232 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3959 -4.1751 2.2648 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1357 -5.9290 0.6688 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5764 -4.9707 0.3095 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7570 -3.8837 -0.0215 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2625 -3.0240 -0.3279 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8237 -4.6724 -2.1591 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2284 -3.8963 -2.3560 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6877 -6.7363 -1.2782 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6224 -5.8733 -0.2176 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1953 -4.9812 -1.7318 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1329 -6.7679 -1.6796 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8410 -5.3113 -3.8062 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0409 -6.6216 -3.6795 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2572 -7.0116 -3.4706 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4366 1.4916 3.9460 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5990 2.7874 3.8656 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4510 2.6383 3.3683 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6135 3.4683 4.6697 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7489 4.4910 1.7721 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7664 4.9496 3.1939 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2675 5.9046 4.3255 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2929 6.6938 2.8203 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1408 4.8378 3.0998 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1654 6.5941 3.0057 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0671 4.8760 0.7115 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1869 6.6464 0.7890 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5483 6.5796 1.2838 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5359 4.7361 1.0583 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7643 6.8410 -0.9899 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7015 5.0576 -1.2910 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1763 4.9401 -0.8204 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7524 5.9647 -2.2446 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4351 6.9640 0.5852 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9096 7.9770 -0.7967 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8453 7.0891 -2.1502 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3042 6.1038 -0.6481 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0499 9.1487 -0.5671 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6059 8.0045 0.6726 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5511 9.0938 -0.5066 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9623 8.8048 -2.7730 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7542 7.4896 -2.9855 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2231 9.2342 -2.7273 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7940 7.1299 -1.0299 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3004 6.0988 -1.1687 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5863 5.9512 1.0149 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1179 7.6984 1.3113 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8183 6.4244 1.2042 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 2 0 20 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 2 0 27 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 43 44 1 0 44 45 1 0 45 46 1 0 46 47 1 0 47 48 1 0 47 49 1 0 24 50 1 0 50 51 1 0 51 52 2 0 51 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 65 67 1 0 67 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 23108 1 0 23109 1 0 24110 1 1 25111 1 0 25112 1 0 29113 1 0 29114 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 46148 1 0 47149 1 0 48150 1 0 48151 1 0 48152 1 0 49153 1 0 49154 1 0 49155 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 66181 1 0 66182 1 0 66183 1 0 67184 1 0 67185 1 0 68186 1 0 68187 1 0 68188 1 0 M END