HMDB0069348 RDKit 3D TG(i-24:0/14:0/17:0) 176175 0 0 0 0 0 0 0 0999 V2000 -7.4155 2.6504 -3.6864 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7124 4.1103 -3.6260 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5497 4.7594 -2.2967 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4176 4.3280 -1.1842 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3804 2.9076 -0.7513 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3289 2.7654 0.4460 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3420 1.3324 0.9332 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9931 0.8707 1.3815 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9854 -0.5798 1.8279 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6123 -1.0050 2.2726 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0913 -0.2614 3.4715 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6806 -0.7506 3.7258 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0523 -0.1616 4.9526 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0876 1.3513 4.8518 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4310 1.9603 6.0835 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4933 3.4407 6.1447 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9077 4.2193 5.0936 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6606 5.4628 5.3722 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5460 3.8868 3.7921 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9768 4.8841 2.9551 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6583 4.3129 1.5960 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8344 5.3183 0.8216 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2658 4.8288 -0.3068 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7289 4.4031 -1.4916 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9484 4.4282 -1.7231 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1830 3.8844 -2.5738 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3252 2.3959 -2.4752 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2964 1.8146 -3.4901 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6833 2.4175 -3.2671 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6367 1.7779 -4.2229 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0485 2.3217 -4.0536 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5313 2.1371 -2.6349 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5332 0.7450 -2.1418 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4033 -0.2377 -2.8445 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1802 -1.5957 -2.1363 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0693 -2.6233 -2.7505 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9244 -3.9961 -2.1639 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1988 -3.8919 -0.6694 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1343 -5.2469 -0.0396 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4062 -5.1007 1.4751 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3203 -4.2877 2.0582 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3084 -3.9936 3.5066 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2909 -3.0854 4.1135 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7195 -3.4247 3.9971 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5795 -2.4083 4.7849 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3757 -1.0072 4.2561 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7556 -0.9053 2.7808 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3273 -0.0942 5.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6967 3.8318 0.8838 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0082 2.5480 0.4687 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2126 1.6564 0.7927 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2243 2.2637 -0.3209 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3680 0.8551 -0.7873 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2677 0.3743 -1.6909 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6038 -1.0312 -2.1200 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5328 -1.6287 -3.0563 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0204 -2.9831 -3.4342 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2094 -3.7338 -4.3822 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8528 -4.1993 -4.1559 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2510 -3.2216 -3.9443 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5533 -4.0452 -3.7893 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7453 -3.1811 -3.5814 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0208 -2.2205 -4.7095 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2711 -2.9228 -6.0285 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2942 1.9920 -3.8043 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8002 2.2657 -2.8475 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7937 2.4225 -4.6120 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0695 4.6222 -4.4119 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7599 4.3279 -4.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4481 4.7789 -1.9891 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7346 5.8730 -2.4754 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4722 4.6574 -1.4525 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1851 5.0299 -0.3161 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6842 2.1735 -1.5337 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3608 2.6574 -0.4281 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9485 3.4232 1.2419 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3538 3.0662 0.2015 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6955 0.6866 0.1058 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0790 1.2851 1.7570 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6545 1.5426 2.2051 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2490 0.9334 0.5739 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6439 -0.6338 2.7160 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4037 -1.2185 1.0499 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8513 -0.9336 1.4748 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6420 -2.0850 2.5603 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6916 -0.4642 4.3701 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0873 0.8521 3.2997 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0229 -0.4761 2.8518 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6752 -1.8647 3.7613 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0247 -0.5457 5.0958 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6472 -0.4927 5.8477 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1568 1.6388 4.9178 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5779 1.6475 3.9367 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9800 1.4968 6.9564 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3873 1.5490 6.1865 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0673 3.7458 7.1658 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5990 3.6873 6.3132 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5132 5.8306 2.9442 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9704 5.0950 3.4291 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9527 3.4531 1.8285 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0498 5.6645 1.5535 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5112 6.2150 0.6085 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1657 4.1965 -3.5736 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1790 4.3487 -2.4291 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6787 1.9458 -2.5750 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7486 2.1201 -1.4790 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3787 0.7238 -3.2992 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0151 2.0139 -4.5335 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9716 2.3946 -2.2155 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6080 3.5012 -3.5686 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5985 0.6746 -4.2430 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3340 2.1096 -5.2605 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6842 1.8707 -4.8087 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0012 3.4087 -4.2415 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5744 2.5312 -2.6221 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9415 2.7882 -1.9817 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4974 0.3190 -2.0129 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9122 0.7842 -1.0721 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4877 -0.0441 -2.7448 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1857 -0.3703 -3.9176 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3061 -1.4582 -1.0487 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0891 -1.8656 -2.2635 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1244 -2.2368 -2.6365 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9011 -2.6817 -3.8367 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6055 -4.7112 -2.6439 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8509 -4.3170 -2.2909 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1499 -3.3899 -0.4497 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3790 -3.2364 -0.2865 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8589 -5.9497 -0.4905 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1300 -5.7063 -0.1868 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3281 -6.1570 1.9202 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4409 -4.8215 1.6287 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3155 -3.2485 1.5638 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3413 -4.7699 1.7655 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2480 -3.6920 3.8289 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3880 -5.0412 4.0064 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9992 -2.8296 5.1813 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1266 -2.0508 3.6033 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0189 -3.2855 2.9163 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0087 -4.4159 4.3322 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2585 -2.3936 5.8465 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6489 -2.6742 4.7633 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3484 -0.6622 4.4038 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8556 -1.1338 2.1567 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0588 0.1243 2.4988 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5574 -1.6272 2.5337 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3773 -0.4219 4.9184 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0796 -0.0514 6.0864 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2692 0.9600 4.6335 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3217 2.9495 -1.1940 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1025 2.4753 0.3350 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2700 0.2160 0.1445 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3785 0.6274 -1.1779 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0082 1.0508 -2.4999 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3451 0.2747 -1.0561 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6431 -1.7157 -1.2493 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5793 -1.0800 -2.6287 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6511 -1.7008 -2.3809 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4284 -0.9564 -3.8976 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1818 -3.6026 -2.4767 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1138 -2.8883 -3.7925 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2027 -3.1973 -5.4213 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8404 -4.6645 -4.6885 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5065 -4.8557 -5.0382 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8261 -4.9809 -3.3082 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3715 -2.5622 -4.8021 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1392 -2.6029 -3.0461 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4369 -4.6953 -2.8889 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6426 -4.6552 -4.6852 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6944 -2.6281 -2.6242 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6265 -3.8821 -3.4587 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9646 -1.6438 -4.5002 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1786 -1.5139 -4.8297 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4354 -3.6097 -6.2222 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2616 -2.1694 -6.8595 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2580 -3.4355 -6.0618 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 1 65 1 0 1 66 1 0 1 67 1 0 2 68 1 0 2 69 1 0 3 70 1 0 3 71 1 0 4 72 1 0 4 73 1 0 5 74 1 0 5 75 1 0 6 76 1 0 6 77 1 0 7 78 1 0 7 79 1 0 8 80 1 0 8 81 1 0 9 82 1 0 9 83 1 0 10 84 1 0 10 85 1 0 11 86 1 0 11 87 1 0 12 88 1 0 12 89 1 0 13 90 1 0 13 91 1 0 14 92 1 0 14 93 1 0 15 94 1 0 15 95 1 0 16 96 1 0 16 97 1 0 20 98 1 0 20 99 1 0 21100 1 1 22101 1 0 22102 1 0 26103 1 0 26104 1 0 27105 1 0 27106 1 0 28107 1 0 28108 1 0 29109 1 0 29110 1 0 30111 1 0 30112 1 0 31113 1 0 31114 1 0 32115 1 0 32116 1 0 33117 1 0 33118 1 0 34119 1 0 34120 1 0 35121 1 0 35122 1 0 36123 1 0 36124 1 0 37125 1 0 37126 1 0 38127 1 0 38128 1 0 39129 1 0 39130 1 0 40131 1 0 40132 1 0 41133 1 0 41134 1 0 42135 1 0 42136 1 0 43137 1 0 43138 1 0 44139 1 0 44140 1 0 45141 1 0 45142 1 0 46143 1 0 47144 1 0 47145 1 0 47146 1 0 48147 1 0 48148 1 0 48149 1 0 52150 1 0 52151 1 0 53152 1 0 53153 1 0 54154 1 0 54155 1 0 55156 1 0 55157 1 0 56158 1 0 56159 1 0 57160 1 0 57161 1 0 58162 1 0 58163 1 0 59164 1 0 59165 1 0 60166 1 0 60167 1 0 61168 1 0 61169 1 0 62170 1 0 62171 1 0 63172 1 0 63173 1 0 64174 1 0 64175 1 0 64176 1 0 M END