HMDB0069440 RDKit 3D TG(i-24:0/16:0/17:0) 182181 0 0 0 0 0 0 0 0999 V2000 -3.5927 -6.3476 -3.9443 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5128 -6.7611 -2.9434 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0577 -5.5003 -2.2386 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9821 -5.7627 -1.2087 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5509 -4.4668 -0.5558 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6715 -3.7546 0.1619 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1953 -2.4755 0.7457 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0841 -2.6070 1.7864 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2433 -1.2194 2.1963 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2993 -1.0259 3.2419 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4011 0.5122 3.3713 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3696 1.0011 4.3546 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4727 2.5066 4.4613 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8847 3.0807 3.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1602 4.5248 3.1325 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2023 5.5674 3.4058 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1034 5.8732 2.4517 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0871 5.4429 2.7174 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1548 6.5383 1.3551 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1293 7.1976 0.2458 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3781 6.7695 -0.9626 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0203 7.3521 -2.2446 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3670 6.6913 -3.2972 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6125 6.8142 -4.6344 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5264 7.6023 -4.9873 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1896 6.0259 -5.6511 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3253 5.4298 -4.9052 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2833 4.5849 -5.6502 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6998 3.3369 -6.2800 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0663 2.4599 -5.2349 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4933 1.1650 -5.7987 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1614 0.3811 -4.6824 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7466 -0.9417 -5.1306 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3908 -1.5672 -3.9112 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0267 -2.8919 -4.1740 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6916 -3.4334 -2.9210 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3239 -4.7696 -3.1676 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0094 -5.3159 -1.9344 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0505 -5.4827 -0.7813 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7410 -6.0333 0.4554 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7519 -6.1727 1.5946 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3752 -6.7224 2.8423 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3583 -6.8236 3.9586 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1974 -7.6982 3.5932 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1899 -7.8043 4.7097 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8098 -8.4058 5.9611 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2496 -8.4910 7.0707 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3076 -9.7891 5.6340 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9678 7.0065 -0.9158 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0507 6.2540 -1.1651 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9172 5.0698 -1.4946 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4245 6.8438 -1.0667 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4106 6.0697 -1.8538 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7649 4.6969 -1.4496 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6041 4.5238 -0.2331 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7905 3.0838 0.1672 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7059 2.4583 0.9437 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3471 2.6323 0.3948 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3075 1.9481 1.3502 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9443 2.3012 0.9314 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4672 1.9156 -0.4423 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9635 2.4218 -0.5813 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6242 2.1716 -1.8777 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0198 2.8218 -1.7538 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8437 2.6756 -2.9799 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0771 1.2293 -3.2724 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3835 -5.8327 -3.3534 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0443 -7.2430 -4.4313 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1209 -5.6664 -4.6825 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6656 -7.1550 -3.5768 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9007 -7.4954 -2.2340 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9872 -5.1288 -1.7125 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6961 -4.7961 -2.9929 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3576 -6.4720 -0.4592 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0911 -6.1879 -1.7110 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2612 -4.6288 0.1689 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1959 -3.8183 -1.4124 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4599 -3.5535 -0.6230 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1799 -4.4182 0.8932 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0649 -1.9663 1.2201 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8722 -1.7806 -0.0685 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8034 -3.0049 1.2380 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4736 -3.2633 2.5618 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6446 -0.6218 2.5021 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6272 -0.6852 1.2763 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2650 -1.3852 2.8299 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1077 -1.4963 4.2031 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6759 0.8915 2.3337 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4107 0.9363 3.6014 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3897 0.5894 4.1217 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0960 0.5644 5.3646 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4684 2.8615 4.7764 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2546 2.7252 5.2006 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0974 2.7914 2.3894 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8027 2.5513 2.8068 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6133 4.7468 2.1015 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1141 4.6462 3.7780 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7864 6.5415 3.5276 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7326 5.4894 4.4457 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7825 8.3142 0.4319 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2184 7.4689 -0.0922 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6124 5.6583 -1.1309 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0967 7.1091 -2.1840 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9189 8.4464 -2.2716 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4787 5.3211 -6.1446 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5883 6.7394 -6.3966 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9898 4.8599 -4.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9207 6.2853 -4.4752 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8860 5.1622 -6.3957 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0404 4.2148 -4.9114 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5954 2.7569 -6.6559 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0653 3.5180 -7.1446 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2917 2.9993 -4.6444 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8585 2.1885 -4.5073 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2291 1.4329 -6.5903 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2766 0.5230 -6.2393 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0691 1.0019 -4.4008 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4890 0.2505 -3.8150 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5228 -0.7076 -5.8936 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0033 -1.5944 -5.5958 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1755 -0.8730 -3.5637 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6398 -1.6028 -3.0847 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3214 -3.6446 -4.5839 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8155 -2.7436 -4.9407 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5410 -2.7143 -2.7092 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0548 -3.3856 -2.0460 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6040 -5.5254 -3.5458 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1271 -4.7041 -3.9500 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4487 -6.3095 -2.1518 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8386 -4.6775 -1.6001 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6916 -4.4729 -0.4784 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1886 -6.1080 -1.0255 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1507 -7.0322 0.2126 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5649 -5.3981 0.8044 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1809 -5.2629 1.8008 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9791 -6.9379 1.2819 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1736 -6.0235 3.2093 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8714 -7.6910 2.6942 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0690 -5.8298 4.2999 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9037 -7.3223 4.8037 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6213 -7.1890 2.7519 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5238 -8.6552 3.1964 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6651 -8.4352 4.4011 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1490 -6.7810 5.0034 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5993 -7.7108 6.3055 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7365 -9.4870 7.0846 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9818 -7.6574 6.9717 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2850 -8.3491 8.0183 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3962 -9.9141 5.7907 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7884 -10.5387 6.2925 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0556 -10.0382 4.5909 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3486 7.8752 -1.4716 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6410 6.9342 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0346 6.0010 -2.9251 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3533 6.6568 -1.9580 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9662 3.9599 -1.6137 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5044 4.3609 -2.3084 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6529 4.9176 -0.3966 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2454 5.1146 0.6388 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7389 2.9662 0.7854 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0126 2.4427 -0.7282 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8800 1.3282 0.9826 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7621 2.7231 2.0414 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9841 3.6562 0.3771 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2580 2.1568 -0.5856 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5791 0.8939 1.3353 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4909 2.3818 2.3525 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1508 2.0395 1.6305 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9274 3.4638 0.9911 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0750 2.4585 -1.1864 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5622 0.8346 -0.6458 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5936 1.9622 0.2230 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9334 3.5025 -0.3549 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1339 2.7103 -2.7146 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7335 1.0891 -2.0916 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5561 2.4230 -0.8658 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8329 3.9019 -1.5494 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3635 3.2182 -3.8308 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8539 3.1409 -2.8132 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5680 0.9414 -4.2007 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7197 0.5760 -2.4354 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1581 0.9739 -3.3778 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 2 0 17 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 2 0 24 26 1 0 26 27 1 0 27 28 1 0 28 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 46 48 1 0 21 49 1 0 49 50 1 0 50 51 2 0 50 52 1 0 52 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 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 20100 1 0 20101 1 0 21102 1 6 22103 1 0 22104 1 0 26105 1 0 26106 1 0 27107 1 0 27108 1 0 28109 1 0 28110 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 47146 1 0 47147 1 0 47148 1 0 48149 1 0 48150 1 0 48151 1 0 52152 1 0 52153 1 0 53154 1 0 53155 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 64177 1 0 65178 1 0 65179 1 0 66180 1 0 66181 1 0 66182 1 0 M END