HMDB0065733 RDKit 3D TG(i-21:0/i-14:0/i-19:0) 173172 0 0 0 0 0 0 0 0999 V2000 0.5796 0.1141 -3.1612 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7883 -0.3478 -2.7217 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4593 -0.9186 -3.9778 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7388 -1.4200 -1.6798 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0281 -0.9940 -0.4190 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7471 0.1752 0.1705 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1266 0.7050 1.4504 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2730 1.1674 1.2278 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9768 1.7044 2.4619 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9757 0.6479 3.5150 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8087 1.0941 4.7095 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8057 0.0304 5.7453 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5582 -0.2676 6.4767 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0985 0.6351 7.5126 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6655 1.9930 7.5761 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5100 2.5816 6.9923 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8748 2.8844 5.6315 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0531 3.9509 4.9496 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6883 4.3116 3.6255 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1405 5.3644 2.9492 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4679 5.8770 1.7126 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6090 5.4433 1.3868 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0946 6.8024 0.8754 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4108 7.3723 -0.2650 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8260 6.4979 -1.4108 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5558 7.4075 -2.3635 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4029 6.8074 -3.2889 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5370 6.0987 -2.9451 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7712 5.9907 -1.6921 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4813 5.4833 -3.8439 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4512 4.0153 -4.0262 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6042 3.2499 -2.7273 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6605 1.7890 -3.1080 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7137 0.9419 -1.8646 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8622 -0.5234 -2.2073 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7780 -1.3225 -0.9410 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9606 -2.8028 -1.1931 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7387 -3.5126 0.1354 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9347 -4.9875 0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6144 -5.7059 1.3027 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1531 -5.4823 1.6577 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8475 -6.2472 2.9367 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3573 -6.0272 3.2712 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0587 -6.8000 4.5203 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3891 -6.6782 4.9373 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5609 -7.5244 6.2098 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7393 -5.2703 5.3398 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0652 5.7124 -2.0154 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3156 4.4056 -2.1979 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4522 3.5938 -1.6942 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5299 3.9909 -3.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7662 4.5044 -2.3498 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9983 4.2214 -3.0882 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4051 2.8031 -3.3233 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6254 2.0768 -2.0255 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1513 0.6892 -2.2166 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2543 -0.1956 -3.0412 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8964 -1.5692 -3.2122 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0256 -2.4654 -4.0297 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7779 -1.8811 -5.3866 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9352 -2.7806 -6.2721 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6634 -4.0866 -6.4519 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5460 -3.0068 -5.7354 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3979 0.8519 -3.9777 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0643 0.5763 -2.2818 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1619 -0.7107 -3.6064 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3921 0.5242 -2.4104 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9229 -1.9039 -3.7374 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2388 -0.2420 -4.3668 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7287 -1.0956 -4.7873 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7793 -1.7373 -1.4651 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2615 -2.3244 -2.1498 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0177 -0.7187 -0.5997 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1107 -1.8477 0.2879 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6688 1.0138 -0.5609 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7995 -0.0707 0.2715 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0402 -0.2122 2.1141 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7784 1.3962 1.9596 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9315 0.3833 0.7991 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2186 2.0364 0.5180 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4804 2.6361 2.7809 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0087 1.9815 2.1591 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3548 -0.3099 3.1015 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9267 0.5646 3.8841 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4432 2.0632 5.0455 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8542 1.2858 4.3289 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6137 0.3297 6.4916 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2567 -0.8844 5.2658 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7192 -0.5617 5.7600 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7471 -1.2849 6.9844 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3645 -0.0155 8.2214 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9984 0.5887 8.3063 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6104 2.6436 7.3694 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5877 2.2433 8.7257 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4013 1.9024 7.3783 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8233 3.5405 7.6163 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9797 1.9784 4.9561 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9370 3.2867 5.6328 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1325 4.8488 5.6472 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9941 3.7729 4.8326 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7010 4.7074 3.8790 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8331 3.4320 3.0202 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1786 4.9995 2.8037 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2351 6.2237 3.6453 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1895 8.2642 -0.6196 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3803 7.8900 0.0406 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6246 5.8283 -0.9412 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2264 8.0959 -1.7504 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8418 8.1310 -2.8495 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5540 5.8048 -3.6400 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3140 5.9290 -4.8814 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3195 3.6961 -4.6754 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5393 3.6441 -4.5470 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6026 3.5213 -2.3204 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8065 3.4803 -2.0125 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7932 1.4851 -3.7283 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6321 1.6449 -3.6319 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8329 1.1142 -1.2334 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6025 1.2035 -1.2467 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1331 -0.8324 -2.9741 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9004 -0.6639 -2.6252 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6246 -0.9825 -0.2893 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8401 -1.1430 -0.3847 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0072 -2.9851 -1.4884 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2560 -3.1108 -1.9677 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7044 -3.2750 0.4699 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5124 -3.1280 0.8246 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3016 -5.3895 -0.7944 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0035 -5.1843 -0.2641 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7701 -6.7912 1.2003 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2438 -5.3366 2.1371 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5072 -5.7850 0.8170 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0459 -4.4088 1.9392 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4335 -5.7851 3.7510 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0033 -7.3322 2.8382 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1413 -4.9566 3.3374 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7545 -6.4726 2.4399 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2713 -7.8749 4.3053 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7235 -6.4960 5.3722 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0462 -7.0478 4.1321 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6655 -7.6329 6.3946 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0741 -8.4873 6.0206 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1233 -6.9405 7.0354 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3118 -5.0362 6.3399 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8483 -5.1399 5.4208 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4172 -4.5853 4.5422 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4789 4.3517 -4.0369 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5686 2.8924 -2.9883 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8806 4.0945 -1.3100 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7117 5.6268 -2.2042 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9088 4.6991 -2.5784 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9752 4.7948 -4.0652 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6537 2.2830 -3.9670 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3992 2.8276 -3.8453 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6731 1.9861 -1.4392 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3908 2.6425 -1.4503 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1974 0.7240 -2.6363 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2197 0.1786 -1.2101 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3271 -0.3734 -2.4671 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1140 0.3107 -4.0103 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8961 -1.4468 -3.7271 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0140 -1.9955 -2.1915 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5383 -3.4545 -4.1058 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0837 -2.6660 -3.4614 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1869 -0.9341 -5.2464 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7482 -1.6714 -5.8631 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8439 -2.2981 -7.2706 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4448 -4.8316 -5.6810 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7624 -3.8658 -6.4531 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4445 -4.4552 -7.4658 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2737 -4.0630 -5.9973 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8058 -2.3627 -6.2749 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4756 -2.9017 -4.6487 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 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 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 45 47 1 0 25 48 1 0 48 49 1 0 49 50 2 0 49 51 1 0 51 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 61 63 1 0 1 64 1 0 1 65 1 0 1 66 1 0 2 67 1 0 3 68 1 0 3 69 1 0 3 70 1 0 4 71 1 0 4 72 1 0 5 73 1 0 5 74 1 0 6 75 1 0 6 76 1 0 7 77 1 0 7 78 1 0 8 79 1 0 8 80 1 0 9 81 1 0 9 82 1 0 10 83 1 0 10 84 1 0 11 85 1 0 11 86 1 0 12 87 1 0 12 88 1 0 13 89 1 0 13 90 1 0 14 91 1 0 14 92 1 0 15 93 1 0 15 94 1 0 16 95 1 0 16 96 1 0 17 97 1 0 17 98 1 0 18 99 1 0 18100 1 0 19101 1 0 19102 1 0 20103 1 0 20104 1 0 24105 1 0 24106 1 0 25107 1 1 26108 1 0 26109 1 0 30110 1 0 30111 1 0 31112 1 0 31113 1 0 32114 1 0 32115 1 0 33116 1 0 33117 1 0 34118 1 0 34119 1 0 35120 1 0 35121 1 0 36122 1 0 36123 1 0 37124 1 0 37125 1 0 38126 1 0 38127 1 0 39128 1 0 39129 1 0 40130 1 0 40131 1 0 41132 1 0 41133 1 0 42134 1 0 42135 1 0 43136 1 0 43137 1 0 44138 1 0 44139 1 0 45140 1 0 46141 1 0 46142 1 0 46143 1 0 47144 1 0 47145 1 0 47146 1 0 51147 1 0 51148 1 0 52149 1 0 52150 1 0 53151 1 0 53152 1 0 54153 1 0 54154 1 0 55155 1 0 55156 1 0 56157 1 0 56158 1 0 57159 1 0 57160 1 0 58161 1 0 58162 1 0 59163 1 0 59164 1 0 60165 1 0 60166 1 0 61167 1 0 62168 1 0 62169 1 0 62170 1 0 63171 1 0 63172 1 0 63173 1 0 M END