HMDB0069345 RDKit 3D TG(i-24:0/i-17:0/a-21:0)[rac] 197196 0 0 0 0 0 0 0 0999 V2000 -1.9089 -2.5415 3.9814 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3819 -3.4110 2.8806 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8970 -4.8053 2.8252 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6044 -5.4412 1.5931 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4435 -5.0575 2.7180 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4374 -4.5676 3.8075 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8947 -4.9885 3.4890 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8131 -4.5332 4.5806 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8518 -3.0607 4.8078 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3151 -2.2899 3.5750 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6881 -2.7115 3.1810 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1867 -1.9460 2.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2429 -2.2024 0.8058 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7424 -1.4796 -0.3928 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0303 -1.6821 -1.6528 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6320 -1.3484 -1.8675 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5365 -2.0550 -1.1492 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2311 -1.4403 -1.6940 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9777 -2.0618 -1.0963 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2279 -1.4321 -1.6518 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3074 0.0091 -1.2973 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4644 0.4977 -0.4934 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2707 0.8459 -1.8127 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4330 2.2038 -1.5452 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1969 2.9634 -1.9563 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2948 4.4269 -1.5246 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0975 5.1195 -1.5788 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0275 4.8429 -0.8195 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0565 3.8928 -0.0096 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2945 5.6115 -0.9288 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6267 6.0381 -2.2867 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7689 6.8778 -3.1053 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4196 8.2572 -2.7631 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3323 8.4192 -1.4576 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6671 9.8821 -1.2594 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3306 10.1812 0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6091 9.5985 0.4007 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7920 8.1809 0.7049 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9456 7.6978 1.8751 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2788 6.2415 2.1003 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4809 5.7349 3.3142 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8343 4.2825 3.5830 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0917 3.7687 4.7973 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5312 2.3223 4.9986 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8564 1.7393 6.2131 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3114 0.2796 6.4197 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8077 0.2017 6.5942 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2930 0.9827 7.7699 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8388 0.5403 9.1036 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2868 -0.7839 9.5942 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8159 -0.8697 9.6766 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6983 -2.0109 8.9990 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8491 2.8406 -3.2927 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6840 2.3545 -3.8404 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1887 1.9820 -2.9958 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4806 2.2736 -5.3065 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7852 1.6503 -5.7516 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9814 0.2409 -5.2783 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1079 -0.6839 -5.6795 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3552 -0.8738 -7.1245 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8111 -1.4416 -7.9063 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2045 -2.7921 -7.3003 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3287 -3.4377 -8.0665 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7665 -4.7313 -7.4489 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6604 -5.7579 -7.3380 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2617 -6.9866 -6.7138 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2950 -8.1039 -6.4877 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1851 -7.6217 -5.5485 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7619 -8.7976 -5.3133 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0262 -9.9249 -4.6805 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8973 -8.3636 -4.4049 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7941 -1.8877 4.2963 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6470 -3.0875 4.8977 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1489 -1.7863 3.6955 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1565 -2.9414 1.8885 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5175 -3.4392 2.9044 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2803 -5.4290 3.6840 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5014 -4.7094 0.7721 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6873 -5.4202 1.8763 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2195 -6.4348 1.3749 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2754 -6.1613 2.5513 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0871 -4.5838 1.7652 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1719 -5.0330 4.7705 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4239 -3.4643 3.9356 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9228 -6.0828 3.3738 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1159 -4.5365 2.5055 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8140 -4.9754 4.4230 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4407 -5.0057 5.5291 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6434 -2.8737 5.5829 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8785 -2.6705 5.1066 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3182 -1.2201 3.8477 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5776 -2.4173 2.7537 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6820 -3.7869 2.8817 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3786 -2.5842 4.0715 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2042 -0.8411 2.2194 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2016 -2.2764 1.7101 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1878 -3.2757 0.6611 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2735 -1.7295 1.1221 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7652 -0.3637 -0.1187 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8692 -1.6795 -0.5129 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6365 -1.0777 -2.4411 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2524 -2.7661 -1.9859 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3811 -1.3284 -2.9978 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5339 -0.2184 -1.6478 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4984 -3.1357 -1.4032 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5877 -1.9160 -0.0794 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3496 -0.3607 -1.5718 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2798 -1.6411 -2.8006 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9727 -1.7969 0.0034 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0033 -3.1620 -1.1888 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1240 -1.9997 -1.2684 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2078 -1.5367 -2.7543 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2970 2.5871 -2.1343 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 2.4150 -0.4563 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3480 2.5635 -1.3676 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8596 4.5423 -0.5855 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9614 4.8836 -2.3139 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1227 4.8390 -0.6690 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4032 6.3064 -0.0921 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6339 6.5728 -2.2065 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9429 5.1003 -2.8642 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1725 6.3369 -3.4624 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3158 6.9627 -4.1215 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3219 8.6345 -3.5433 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2952 8.9576 -2.7953 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2625 7.8718 -1.5969 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3173 8.1543 -0.6409 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2719 10.2676 -2.1278 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3243 10.4320 -1.2707 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5438 10.0796 0.8402 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4624 11.3308 0.0335 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1001 10.2032 1.2367 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3415 9.8292 -0.4588 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7816 7.4276 -0.0560 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8614 8.0979 1.1399 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2790 8.2711 2.7542 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8715 7.7525 1.6547 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8488 5.6561 1.2321 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3387 6.0339 2.2423 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6936 6.3436 4.2056 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3986 5.7538 3.0490 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5403 3.6305 2.7310 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9207 4.1514 3.7298 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4935 4.3352 5.6697 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0043 3.8421 4.6667 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6135 2.3266 5.1555 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2407 1.7544 4.0976 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9861 2.3257 7.1233 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2659 1.6933 6.0586 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9556 -0.2998 5.5473 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7889 -0.1326 7.2983 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0478 -0.8759 6.7142 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3174 0.5337 5.6426 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4097 1.1239 7.7383 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9100 2.0398 7.6176 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1015 1.3467 9.8531 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7049 0.5464 9.0932 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9858 -0.8148 10.7017 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0476 -1.9103 9.9875 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1804 -0.2045 10.4574 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2917 -0.7265 8.6977 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7625 -1.8569 8.4477 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4109 -2.5355 8.3163 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5240 -2.8021 9.8153 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5740 3.3082 -5.7074 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3183 1.7069 -5.8029 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6868 2.2867 -5.5599 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7425 1.5927 -6.8794 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9903 -0.0876 -5.6362 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0368 0.2381 -4.1721 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0344 -1.6853 -5.1873 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0635 -0.2512 -5.2474 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1946 -1.6049 -7.2278 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7031 0.0488 -7.6415 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4362 -1.6654 -8.9263 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6672 -0.7762 -7.9972 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5559 -2.6023 -6.2819 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3365 -3.4695 -7.2609 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0332 -3.6658 -9.1245 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2158 -2.7867 -8.1469 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0637 -4.4764 -6.3865 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6608 -5.1555 -7.9232 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2419 -5.9737 -8.3280 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8411 -5.3330 -6.7091 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0386 -7.3518 -7.4462 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7559 -6.7217 -5.7471 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7912 -8.9393 -5.9925 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8561 -8.4827 -7.4196 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3644 -6.7650 -5.9792 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6007 -7.3543 -4.5654 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1794 -9.1513 -6.2713 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5707 -10.5170 -3.9727 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4112 -10.5579 -5.5092 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9295 -9.4794 -4.2004 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6401 -7.8025 -5.0139 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3795 -9.2279 -3.9119 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4836 -7.6308 -3.6657 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 3 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 47 48 1 0 48 49 1 0 49 50 1 0 50 51 1 0 50 52 1 0 25 53 1 0 53 54 1 0 54 55 2 0 54 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 67 68 1 0 68 69 1 0 69 70 1 0 69 71 1 0 1 72 1 0 1 73 1 0 1 74 1 0 2 75 1 0 2 76 1 0 3 77 1 0 4 78 1 0 4 79 1 0 4 80 1 0 5 81 1 0 5 82 1 0 6 83 1 0 6 84 1 0 7 85 1 0 7 86 1 0 8 87 1 0 8 88 1 0 9 89 1 0 9 90 1 0 10 91 1 0 10 92 1 0 11 93 1 0 11 94 1 0 12 95 1 0 12 96 1 0 13 97 1 0 13 98 1 0 14 99 1 0 14100 1 0 15101 1 0 15102 1 0 16103 1 0 16104 1 0 17105 1 0 17106 1 0 18107 1 0 18108 1 0 19109 1 0 19110 1 0 20111 1 0 20112 1 0 24113 1 0 24114 1 0 25115 1 1 26116 1 0 26117 1 0 30118 1 0 30119 1 0 31120 1 0 31121 1 0 32122 1 0 32123 1 0 33124 1 0 33125 1 0 34126 1 0 34127 1 0 35128 1 0 35129 1 0 36130 1 0 36131 1 0 37132 1 0 37133 1 0 38134 1 0 38135 1 0 39136 1 0 39137 1 0 40138 1 0 40139 1 0 41140 1 0 41141 1 0 42142 1 0 42143 1 0 43144 1 0 43145 1 0 44146 1 0 44147 1 0 45148 1 0 45149 1 0 46150 1 0 46151 1 0 47152 1 0 47153 1 0 48154 1 0 48155 1 0 49156 1 0 49157 1 0 50158 1 0 51159 1 0 51160 1 0 51161 1 0 52162 1 0 52163 1 0 52164 1 0 56165 1 0 56166 1 0 57167 1 0 57168 1 0 58169 1 0 58170 1 0 59171 1 0 59172 1 0 60173 1 0 60174 1 0 61175 1 0 61176 1 0 62177 1 0 62178 1 0 63179 1 0 63180 1 0 64181 1 0 64182 1 0 65183 1 0 65184 1 0 66185 1 0 66186 1 0 67187 1 0 67188 1 0 68189 1 0 68190 1 0 69191 1 0 70192 1 0 70193 1 0 70194 1 0 71195 1 0 71196 1 0 71197 1 0 M END