HMDB0068879 RDKit 3D TG(i-22:0/21:0/i-14:0) 182181 0 0 0 0 0 0 0 0999 V2000 -3.2547 3.5141 -1.8343 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2355 2.7170 -0.9993 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5469 1.4421 -1.7874 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5052 0.5686 -1.0605 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7549 -0.7045 -1.8645 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3687 -0.3959 -3.1599 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7245 -1.4687 -4.1058 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6670 -2.5192 -3.7713 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5171 -3.5275 -2.7325 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4289 -4.5151 -2.7665 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0085 -4.0697 -2.6588 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0834 -5.2995 -2.8003 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6643 -4.8657 -2.6850 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6832 -5.9663 -2.9016 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7234 -7.1326 -2.0099 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4472 -6.9198 -0.5589 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0654 -6.3217 -0.3388 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1999 -6.2109 1.1373 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5651 -5.5906 1.4364 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5727 -4.1772 0.9487 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8989 -3.5086 1.1311 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8830 -4.1330 1.5390 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0215 -2.1817 0.8361 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1445 -1.3638 0.8964 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3749 -0.7093 -0.4779 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2342 0.0305 -0.7402 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9501 0.6903 -1.9218 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7638 0.6295 -2.8585 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6824 1.4204 -1.9814 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1744 1.8229 -3.2946 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8797 0.9110 -4.3790 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1044 -0.1651 -4.3432 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0131 -1.3694 -3.5452 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0308 -1.4634 -2.1003 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1406 -0.9109 -1.3142 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7252 -1.1325 0.1559 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7471 -0.6747 1.1289 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0571 -1.4130 1.0231 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9528 -2.8795 1.2967 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4355 -3.1954 2.7009 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3119 -2.6375 3.7428 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8915 -2.9156 5.1285 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6810 -2.3552 5.7218 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3417 -2.5858 5.1349 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7716 -2.0030 6.0164 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8057 -2.5903 7.3911 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0004 -4.0922 7.4041 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0074 -4.5251 8.8680 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3512 -4.4340 6.8150 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0753 -0.2752 1.9229 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9688 0.5989 1.7677 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7641 1.6672 2.6371 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6287 1.8113 3.5627 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6563 2.6226 2.5771 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9206 3.8094 1.6942 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1138 4.6097 2.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3920 5.7949 1.2310 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6747 5.3418 -0.1583 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9729 6.4855 -1.1149 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2452 5.8851 -2.4825 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5497 7.0454 -3.4595 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8329 6.4947 -4.8141 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1142 7.4829 -5.8783 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2774 8.3884 -5.7219 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2959 9.2533 -7.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2191 9.3676 -4.5952 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5373 4.0606 -1.1729 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6038 2.8563 -2.4664 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7254 4.2568 -2.4803 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7426 2.4161 -0.0680 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1680 3.2834 -0.8703 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6036 0.8897 -1.9600 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9273 1.7689 -2.7836 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5146 1.0898 -0.9335 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1292 0.3197 -0.0594 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7230 -1.1723 -1.9764 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2799 -1.3805 -1.1849 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6195 0.2727 -3.7162 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2386 0.3178 -3.0391 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1935 -0.8711 -5.0061 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7806 -1.8062 -4.6124 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8733 -3.1185 -4.7499 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7417 -2.0851 -3.6418 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5817 -3.1531 -1.6599 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5207 -4.1349 -2.7498 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5836 -5.1822 -1.8447 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5576 -5.2779 -3.5935 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6782 -3.2653 -3.3116 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7752 -3.7090 -1.6105 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3800 -5.9882 -1.9846 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2977 -5.8235 -3.7553 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5301 -4.3791 -1.6936 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4756 -4.1058 -3.4816 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8375 -6.3405 -3.9524 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6690 -5.4894 -2.9544 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9944 -7.8860 -2.3929 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7204 -7.6292 -2.0784 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4640 -7.9103 -0.0615 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2335 -6.3043 -0.0829 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0886 -5.4207 -0.9244 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6890 -7.0720 -0.7200 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1585 -7.2538 1.5482 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5954 -5.6548 1.6409 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3763 -6.1959 1.0205 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6473 -5.5924 2.5457 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2697 -4.1454 -0.1069 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7871 -3.6313 1.5395 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0155 -2.0024 1.1928 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4825 -1.5635 -1.1906 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3072 -0.0975 -0.4152 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9749 2.4123 -1.3961 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9052 1.0478 -1.3222 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2043 2.4495 -3.1424 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8501 2.6957 -3.6692 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5840 1.5718 -5.3021 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8466 0.4091 -4.7790 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1270 0.3605 -4.1972 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2939 -0.5437 -5.4375 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9505 -1.9110 -3.9151 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7858 -2.1363 -3.9227 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9469 -1.2564 -1.5552 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0842 -2.6175 -1.8793 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3029 0.1601 -1.4230 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0111 -1.5360 -1.4999 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5035 -2.2159 0.2059 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2074 -0.5580 0.3180 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3692 -0.6634 2.1690 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9794 0.4025 0.8829 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4782 -1.3133 0.0017 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7712 -0.9627 1.7290 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9868 -3.2822 1.2654 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3528 -3.4425 0.5840 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5490 -4.3280 2.7595 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4006 -2.9884 2.8187 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3656 -3.0105 3.5691 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3501 -1.4930 3.6439 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8031 -4.0710 5.2475 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7706 -2.7309 5.8456 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8293 -1.2274 5.8637 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6004 -2.7104 6.8089 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2826 -1.9021 4.2056 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0900 -3.5886 4.8093 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5769 -0.9269 6.1025 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7419 -2.1448 5.4916 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0643 -2.2603 7.9750 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6892 -2.1306 7.9037 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2230 -4.6285 6.8447 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0250 -4.5054 9.2894 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6673 -3.7898 9.4026 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4689 -5.5221 8.9571 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2717 -4.6848 5.7379 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1042 -3.6245 6.9689 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7553 -5.3125 7.3947 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0043 -0.6705 2.9599 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0080 0.3328 1.8401 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4438 3.0192 3.6009 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7011 2.1608 2.2354 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9701 3.5637 0.6396 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0156 4.4823 1.8058 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0245 3.9716 2.2469 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9488 5.0215 3.1648 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3166 6.3423 1.5823 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5921 6.5520 1.3002 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6222 4.7323 -0.1227 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9205 4.7064 -0.6191 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8739 7.0357 -0.7829 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1149 7.1845 -1.1648 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3735 5.3319 -2.8606 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1678 5.2786 -2.4520 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6507 7.6642 -3.5055 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3636 7.6376 -3.0027 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6031 5.6733 -4.7685 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8973 5.9388 -5.1325 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1948 8.1447 -6.0047 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2018 7.0029 -6.8854 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2386 7.8323 -5.7398 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8851 10.1725 -6.8264 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6322 8.6586 -7.8715 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2374 9.5359 -7.1885 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9374 9.1565 -3.7672 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5979 10.3641 -4.9981 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1966 9.5867 -4.2842 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 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 1 0 52 53 2 0 52 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 64 66 1 0 1 67 1 0 1 68 1 0 1 69 1 0 2 70 1 0 2 71 1 0 3 72 1 0 3 73 1 0 4 74 1 0 4 75 1 0 5 76 1 0 5 77 1 0 6 78 1 0 6 79 1 0 7 80 1 0 7 81 1 0 8 82 1 0 8 83 1 0 9 84 1 0 9 85 1 0 10 86 1 0 10 87 1 0 11 88 1 0 11 89 1 0 12 90 1 0 12 91 1 0 13 92 1 0 13 93 1 0 14 94 1 0 14 95 1 0 15 96 1 0 15 97 1 0 16 98 1 0 16 99 1 0 17100 1 0 17101 1 0 18102 1 0 18103 1 0 19104 1 0 19105 1 0 20106 1 0 20107 1 0 24108 1 1 25109 1 0 25110 1 0 29111 1 0 29112 1 0 30113 1 0 30114 1 0 31115 1 0 31116 1 0 32117 1 0 32118 1 0 33119 1 0 33120 1 0 34121 1 0 34122 1 0 35123 1 0 35124 1 0 36125 1 0 36126 1 0 37127 1 0 37128 1 0 38129 1 0 38130 1 0 39131 1 0 39132 1 0 40133 1 0 40134 1 0 41135 1 0 41136 1 0 42137 1 0 42138 1 0 43139 1 0 43140 1 0 44141 1 0 44142 1 0 45143 1 0 45144 1 0 46145 1 0 46146 1 0 47147 1 0 48148 1 0 48149 1 0 48150 1 0 49151 1 0 49152 1 0 49153 1 0 50154 1 0 50155 1 0 54156 1 0 54157 1 0 55158 1 0 55159 1 0 56160 1 0 56161 1 0 57162 1 0 57163 1 0 58164 1 0 58165 1 0 59166 1 0 59167 1 0 60168 1 0 60169 1 0 61170 1 0 61171 1 0 62172 1 0 62173 1 0 63174 1 0 63175 1 0 64176 1 0 65177 1 0 65178 1 0 65179 1 0 66180 1 0 66181 1 0 66182 1 0 M END