HMDB0117063 RDKit 3D CL(8:0/8:0/14:0/i-19:0) 189188 0 0 0 0 0 0 0 0999 V2000 -6.4845 -4.4268 -0.5024 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3854 -4.3010 -1.7206 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3542 -3.1468 -1.5547 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6470 -1.8256 -1.3810 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7780 -1.4913 -2.5740 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1173 -0.1586 -2.3009 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2208 0.2619 -3.4454 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5847 1.5972 -3.1063 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6811 2.0331 -4.2309 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0177 3.3606 -3.9734 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1990 3.2661 -2.7354 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4457 4.5242 -2.3756 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4663 4.9384 -3.4385 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5550 3.9097 -3.7101 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2295 3.0223 -4.5432 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8024 3.8444 -3.1396 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6286 2.7712 -3.5389 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9605 2.6965 -2.9246 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6650 1.4817 -3.5684 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0316 0.3173 -3.2166 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8734 -0.9756 -3.9448 P 0 0 0 0 0 5 0 0 0 0 0 0 6.0276 -0.4504 -4.7631 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8592 -1.8343 -4.9861 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5204 -1.9844 -2.7444 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6630 -3.0280 -2.4291 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3649 -3.8292 -1.3371 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5898 -3.0252 -0.2187 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5253 -5.0058 -0.9177 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2983 -4.5581 -0.4086 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3571 -5.8843 0.0612 P 0 0 0 0 0 5 0 0 0 0 0 0 2.8681 -6.4450 1.3813 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4711 -7.1007 -1.1078 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7615 -5.3924 0.1819 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5867 -4.0222 -0.1067 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8944 -3.6814 0.0399 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1659 -2.2279 -0.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3844 -1.3943 0.7144 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5578 -0.0296 0.6370 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4254 0.3961 -0.2023 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1880 0.9699 1.4519 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2831 2.3697 1.1081 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4988 3.3813 1.9304 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0685 4.7893 1.6277 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8921 5.7456 2.4605 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4788 7.1875 2.1842 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6657 7.5493 0.7389 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6745 -4.4422 -0.8374 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5591 -5.4095 -0.4000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6478 -5.6011 0.8355 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3777 -6.1989 -1.3479 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6940 -7.4347 -1.8509 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4114 -7.1265 -2.5981 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6858 -6.2514 -3.8031 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4208 -5.9361 -4.5598 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8284 -5.0564 -5.7422 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3843 -4.6929 -6.5627 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0042 2.5693 -1.5167 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8149 3.4034 -0.7649 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4862 4.2616 -1.3957 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8714 3.2623 0.7151 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6705 2.0492 1.1079 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8567 1.8575 2.5426 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6319 1.7327 3.4196 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0846 1.4878 4.8462 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0004 1.3614 5.8288 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9807 0.2990 5.5794 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0360 0.2119 6.7228 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2785 1.4060 7.1099 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3576 1.9602 6.0484 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3452 3.1823 6.6060 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3091 3.8373 5.6888 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4611 2.9227 5.2562 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3805 3.6802 4.3608 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5475 2.9807 3.8057 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5613 2.4075 4.7186 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1042 1.3468 5.6611 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2738 3.4664 5.5447 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5553 -5.4123 -0.0231 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7884 -3.6789 0.2749 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4253 -4.2416 -0.7463 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9887 -5.2292 -1.7456 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8278 -4.2027 -2.6586 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9894 -3.1009 -2.4386 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9236 -3.3369 -0.6223 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4412 -1.0608 -1.2724 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0254 -1.7899 -0.4761 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9428 -2.2372 -2.6276 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3667 -1.4889 -3.5076 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9129 0.5996 -2.1790 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5527 -0.2825 -1.3586 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7987 0.3280 -4.3874 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4656 -0.5389 -3.5931 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9494 1.4533 -2.2026 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3647 2.3182 -2.8760 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9069 1.2105 -4.3136 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2130 2.0209 -5.2160 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8267 4.1047 -3.8101 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4310 3.6220 -4.8786 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9226 3.1223 -1.8767 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5080 2.4167 -2.6954 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1880 5.3383 -2.2645 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8925 4.3137 -1.4622 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0487 5.8515 -3.0883 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9779 5.1875 -4.3873 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0980 1.7872 -3.4249 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7872 2.8413 -4.6609 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6007 3.5484 -3.2193 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7273 1.4308 -3.2652 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6588 1.5903 -4.6694 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2084 -1.2633 -5.4408 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4235 -3.6827 -3.2891 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7075 -2.6127 -2.0507 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3467 -4.1989 -1.6899 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1859 -3.4111 0.5989 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0412 -5.5024 -0.0664 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3803 -5.7245 -1.7455 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6349 -7.1629 -1.5984 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9008 -3.7900 -1.1409 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2067 -3.4275 0.5791 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1570 -3.9842 1.0714 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2214 -1.9620 0.0717 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9914 -1.9018 -1.2051 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2871 0.8853 1.3354 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0793 0.7906 2.5108 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1380 2.5416 0.0168 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3442 2.5214 1.3646 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3199 3.1640 2.9987 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5494 3.2829 1.6344 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1235 5.0208 0.5534 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0102 4.9173 1.9371 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9580 5.5909 2.2140 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7642 5.5208 3.5282 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1422 7.8368 2.8071 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5489 7.3697 2.5020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3963 6.8803 0.2447 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0591 8.5891 0.6923 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2984 7.5768 0.1852 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7162 -5.5376 -2.1865 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2928 -6.5160 -0.8198 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3399 -8.0300 -2.5076 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4412 -8.0744 -0.9805 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9548 -8.0728 -2.9333 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6807 -6.5983 -1.9531 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1212 -5.3036 -3.4303 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3686 -6.7421 -4.5066 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3204 -5.4130 -3.9383 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0410 -6.9014 -4.9616 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3284 -4.1624 -5.3191 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4917 -5.6512 -6.3914 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1411 -4.1991 -5.9557 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0293 -3.9555 -7.3298 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7724 -5.5771 -7.0752 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3790 4.1538 1.1292 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8763 3.1652 1.1632 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2509 1.1159 0.6472 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7001 2.2285 0.6597 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4086 0.8754 2.6919 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5466 2.5997 3.0236 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0314 0.8783 3.1163 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0886 2.6963 3.4171 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7149 0.5682 4.8829 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7438 2.3439 5.1900 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4688 1.1034 6.8289 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4747 2.3267 6.0430 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4355 0.4861 4.6363 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5019 -0.6793 5.4404 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3158 -0.6169 6.4780 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5561 -0.2007 7.6501 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9713 2.2564 7.3774 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6316 1.2472 8.0166 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9627 2.1882 5.1716 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4230 1.2265 5.7626 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4652 3.9305 6.8183 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7965 2.9571 7.6032 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7778 4.2465 4.8186 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7192 4.7338 6.2315 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9885 2.0492 4.7638 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9451 2.5287 6.1812 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6258 4.6532 4.8570 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7491 4.0105 3.4756 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0443 3.6515 3.0421 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1681 2.1286 3.1717 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3818 1.9904 4.0519 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9612 0.5913 5.7140 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2310 0.7675 5.3318 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0421 1.6869 6.7317 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9807 4.0692 4.9760 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5143 4.0211 6.1000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8653 2.8979 6.3144 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 2 0 14 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 21 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 26 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 30 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 2 0 38 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 35 47 1 0 47 48 1 0 48 49 2 0 48 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 18 57 1 0 57 58 1 0 58 59 2 0 58 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 67 68 1 0 68 69 1 0 69 70 1 0 70 71 1 0 71 72 1 0 72 73 1 0 73 74 1 0 74 75 1 0 75 76 1 0 75 77 1 0 1 78 1 0 1 79 1 0 1 80 1 0 2 81 1 0 2 82 1 0 3 83 1 0 3 84 1 0 4 85 1 0 4 86 1 0 5 87 1 0 5 88 1 0 6 89 1 0 6 90 1 0 7 91 1 0 7 92 1 0 8 93 1 0 8 94 1 0 9 95 1 0 9 96 1 0 10 97 1 0 10 98 1 0 11 99 1 0 11100 1 0 12101 1 0 12102 1 0 13103 1 0 13104 1 0 17105 1 0 17106 1 0 18107 1 1 19108 1 0 19109 1 0 23110 1 0 25111 1 0 25112 1 0 26113 1 6 27114 1 0 28115 1 0 28116 1 0 32117 1 0 34118 1 0 34119 1 0 35120 1 1 36121 1 0 36122 1 0 40123 1 0 40124 1 0 41125 1 0 41126 1 0 42127 1 0 42128 1 0 43129 1 0 43130 1 0 44131 1 0 44132 1 0 45133 1 0 45134 1 0 46135 1 0 46136 1 0 46137 1 0 50138 1 0 50139 1 0 51140 1 0 51141 1 0 52142 1 0 52143 1 0 53144 1 0 53145 1 0 54146 1 0 54147 1 0 55148 1 0 55149 1 0 56150 1 0 56151 1 0 56152 1 0 60153 1 0 60154 1 0 61155 1 0 61156 1 0 62157 1 0 62158 1 0 63159 1 0 63160 1 0 64161 1 0 64162 1 0 65163 1 0 65164 1 0 66165 1 0 66166 1 0 67167 1 0 67168 1 0 68169 1 0 68170 1 0 69171 1 0 69172 1 0 70173 1 0 70174 1 0 71175 1 0 71176 1 0 72177 1 0 72178 1 0 73179 1 0 73180 1 0 74181 1 0 74182 1 0 75183 1 0 76184 1 0 76185 1 0 76186 1 0 77187 1 0 77188 1 0 77189 1 0 M END