HMDB0069364 RDKit 3D TG(i-24:0/i-19:0/a-13:0)[rac] 179178 0 0 0 0 0 0 0 0999 V2000 6.0503 4.3232 6.0842 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4101 2.9860 6.3614 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6161 2.4640 5.2069 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5105 3.4754 4.8944 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3911 2.2385 3.9512 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5074 1.2556 4.0638 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0836 -0.1291 4.4768 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1025 -0.7664 3.5379 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7745 -2.1506 4.0713 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7830 -2.8480 3.1747 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2608 -3.0248 1.7721 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5105 -3.8418 1.6844 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8812 -3.9269 0.2072 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5028 -2.9883 -0.3221 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5336 -5.0226 -0.5345 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7401 -5.2769 -1.8719 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9785 -4.5559 -2.8941 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3039 -3.1200 -3.1922 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6547 -2.2376 -2.3612 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7799 -0.8539 -2.4190 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5243 -0.2956 -3.2476 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9927 -0.0708 -1.4667 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0104 1.3864 -1.5428 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6139 2.0035 -2.8583 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3389 1.4116 -3.3855 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8075 2.1486 -4.5852 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6231 1.3545 -5.1903 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0237 2.1819 -6.2779 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7259 3.3660 -5.7610 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0571 3.0923 -5.1520 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2131 2.0954 -4.0910 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6873 2.0590 -3.6775 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2035 3.2993 -3.0324 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6988 3.0444 -2.7821 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3672 4.1418 -2.0415 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8033 4.3052 -0.6324 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0010 3.0137 0.1418 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4853 3.1112 1.5490 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7322 1.7423 2.1869 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2373 1.6931 3.6163 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5246 0.3072 4.1400 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0591 0.1459 5.5817 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5807 0.3725 5.7266 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8379 1.0372 6.5041 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5588 -4.7435 -2.8511 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8303 -5.3107 -3.8333 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4670 -5.6851 -4.8796 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3827 -5.5497 -3.8319 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7994 -5.7687 -2.4388 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6537 -6.1145 -2.6363 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4316 -6.4643 -1.4638 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7631 -5.5741 -0.3546 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6428 -4.4262 -0.5526 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3597 -3.2624 -1.3591 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2251 -2.3444 -0.9370 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5201 -1.8861 0.4650 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5403 -0.8596 0.9545 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6498 0.4064 0.1441 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2964 1.4993 0.6189 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0572 2.7069 -0.2294 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8887 3.8985 0.0328 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8167 4.5697 1.3308 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4429 5.1992 1.7685 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8802 6.2997 0.7892 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6163 4.3778 2.0841 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2950 4.9939 5.6222 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2776 4.7930 7.0726 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9684 4.2532 5.4746 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1200 2.2508 6.7698 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6665 3.1724 7.1918 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0900 1.5445 5.5571 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3391 4.1203 5.7958 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9533 4.1775 4.1358 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5932 2.9974 4.5351 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6843 1.9161 3.1612 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8591 3.2278 3.6854 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2633 1.5942 4.8101 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9727 1.1572 3.0578 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6238 -0.1343 5.4857 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0192 -0.7575 4.4877 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4519 -0.7899 2.4961 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1825 -0.1246 3.5579 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6658 -2.7504 4.2409 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2807 -1.9944 5.0571 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8051 -2.3551 3.2396 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6405 -3.8734 3.6181 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4582 -3.5941 1.2323 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4361 -2.0790 1.2411 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3803 -4.8709 2.0716 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3652 -3.3229 2.1569 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5312 -6.3861 -2.0213 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8418 -5.2024 -2.1555 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2590 -5.0770 -3.8961 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4088 -2.9845 -3.2240 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9865 -2.8835 -4.2542 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9349 -0.4878 -1.4701 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3878 -0.3666 -0.4345 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3071 1.8362 -0.7790 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0583 1.7499 -1.2748 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4582 3.1060 -2.7170 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4289 1.8809 -3.6083 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5264 0.3521 -3.7576 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6070 1.3866 -2.5828 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5725 2.3084 -5.3633 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4102 3.1325 -4.3055 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0067 1.0762 -4.3597 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0526 0.4050 -5.6337 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6316 1.5779 -6.9566 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8392 2.5451 -6.9692 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9174 4.0659 -6.6398 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1624 4.0042 -5.0582 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4053 4.0950 -4.7243 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8392 2.8981 -5.9585 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6306 2.2721 -3.1874 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0879 1.0438 -4.5123 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8568 1.1508 -3.0744 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2826 1.9048 -4.6305 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7407 3.4513 -2.0212 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1272 4.1950 -3.6781 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1284 2.9447 -3.8154 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7814 2.0536 -2.3310 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1735 5.0986 -2.5854 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4596 3.9855 -2.0179 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7461 4.5647 -0.6372 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3917 5.0934 -0.1275 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0709 2.7037 0.1210 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3322 2.2535 -0.3663 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0182 3.8837 2.1413 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4088 3.2633 1.5312 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0902 1.0374 1.6083 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7688 1.4181 2.0689 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1462 1.8988 3.5646 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7812 2.4304 4.2444 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6089 0.0996 4.1040 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9864 -0.4746 3.5389 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2521 -0.9113 5.8777 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0254 -0.0357 4.8734 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3025 1.4445 5.8838 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2583 -0.1701 6.6521 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3652 2.0239 6.6571 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8842 1.1278 6.1306 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8823 0.5437 7.5063 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8558 -4.6402 -4.2515 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0825 -6.3784 -4.4792 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3768 -6.6371 -2.0134 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9797 -4.9180 -1.7782 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6326 -7.0308 -3.3108 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1316 -5.3456 -3.3060 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0206 -7.4743 -1.0742 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4482 -6.8433 -1.8714 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8622 -5.2142 0.2202 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2659 -6.2312 0.4356 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6942 -4.7919 -0.9073 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8962 -4.0430 0.5067 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3020 -3.4529 -2.4748 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2747 -2.5829 -1.3049 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2469 -2.8161 -1.0142 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2466 -1.4920 -1.6467 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5552 -1.4556 0.5194 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5440 -2.7675 1.1757 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6713 -0.6079 2.0118 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5032 -1.2646 0.8256 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5093 0.2654 -0.9335 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6849 0.8377 0.2653 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1455 1.6032 1.6863 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3269 1.0791 0.4791 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0127 2.3814 -1.2826 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0208 3.0253 -0.0140 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7629 4.6567 -0.8150 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9656 3.6041 -0.1282 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5773 5.4111 1.3158 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2624 3.8864 2.1157 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1864 5.7802 2.7118 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0001 7.2821 1.2881 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8446 5.9793 0.3161 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1276 6.3369 -0.0108 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1467 4.7437 3.0194 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3792 3.3252 2.3134 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4154 4.3863 1.3185 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 2 0 13 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 2 0 20 22 1 0 22 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 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 42 44 1 0 17 45 1 0 45 46 1 0 46 47 2 0 46 48 1 0 48 49 1 0 49 50 1 0 50 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 62 63 1 0 63 64 1 0 63 65 1 0 1 66 1 0 1 67 1 0 1 68 1 0 2 69 1 0 2 70 1 0 3 71 1 0 4 72 1 0 4 73 1 0 4 74 1 0 5 75 1 0 5 76 1 0 6 77 1 0 6 78 1 0 7 79 1 0 7 80 1 0 8 81 1 0 8 82 1 0 9 83 1 0 9 84 1 0 10 85 1 0 10 86 1 0 11 87 1 0 11 88 1 0 12 89 1 0 12 90 1 0 16 91 1 0 16 92 1 0 17 93 1 6 18 94 1 0 18 95 1 0 22 96 1 0 22 97 1 0 23 98 1 0 23 99 1 0 24100 1 0 24101 1 0 25102 1 0 25103 1 0 26104 1 0 26105 1 0 27106 1 0 27107 1 0 28108 1 0 28109 1 0 29110 1 0 29111 1 0 30112 1 0 30113 1 0 31114 1 0 31115 1 0 32116 1 0 32117 1 0 33118 1 0 33119 1 0 34120 1 0 34121 1 0 35122 1 0 35123 1 0 36124 1 0 36125 1 0 37126 1 0 37127 1 0 38128 1 0 38129 1 0 39130 1 0 39131 1 0 40132 1 0 40133 1 0 41134 1 0 41135 1 0 42136 1 0 43137 1 0 43138 1 0 43139 1 0 44140 1 0 44141 1 0 44142 1 0 48143 1 0 48144 1 0 49145 1 0 49146 1 0 50147 1 0 50148 1 0 51149 1 0 51150 1 0 52151 1 0 52152 1 0 53153 1 0 53154 1 0 54155 1 0 54156 1 0 55157 1 0 55158 1 0 56159 1 0 56160 1 0 57161 1 0 57162 1 0 58163 1 0 58164 1 0 59165 1 0 59166 1 0 60167 1 0 60168 1 0 61169 1 0 61170 1 0 62171 1 0 62172 1 0 63173 1 0 64174 1 0 64175 1 0 64176 1 0 65177 1 0 65178 1 0 65179 1 0 M END