HMDB0093142 RDKit 3D DG(i-13:0/0:0/8:0) 75 74 0 0 0 0 0 0 0 0999 V2000 11.0777 0.1008 -0.0521 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6842 -0.2281 -0.5780 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0335 -1.1593 0.4274 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6388 -1.5527 0.0063 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7231 -0.3790 -0.1383 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5576 0.4079 1.1475 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5978 1.5565 0.8013 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3042 0.9861 0.3353 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4615 0.6703 1.1867 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0426 0.8116 -0.9784 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9498 0.3085 -1.6449 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5777 -1.1180 -1.4429 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6302 -1.9942 -1.7798 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8478 -1.4873 -0.2132 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8595 -0.5690 0.1016 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2045 -0.2895 -0.7111 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3396 -0.8671 -1.8018 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2448 0.7305 -0.3052 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2824 0.8454 -1.3905 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3395 1.8438 -1.0493 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0673 1.4730 0.2193 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7435 0.1255 0.1052 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4610 -0.1474 1.4325 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1702 -1.4456 1.4119 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2381 -1.6352 0.4303 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4854 -0.8749 0.4736 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5267 0.5930 0.3521 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9622 1.1666 -0.9099 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0626 0.9302 0.2548 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4261 1.0866 -0.4607 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0528 0.2154 1.0496 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7381 -0.7250 -0.3892 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7961 -0.7623 -1.5402 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0894 0.6747 -0.7611 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6411 -2.0906 0.4581 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9775 -0.6935 1.4233 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6377 -2.0952 -0.9617 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2346 -2.2299 0.7762 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7100 -0.7850 -0.3888 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9893 0.2953 -0.9653 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4937 0.8530 1.5026 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0765 -0.2669 1.8783 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4481 2.2223 1.6699 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1107 2.1488 0.0196 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0269 0.9605 -1.4613 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1357 0.5164 -2.7495 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8245 -1.3477 -2.3015 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3471 -1.4996 -2.2511 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3550 -2.5042 -0.4480 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4554 -1.7096 0.6825 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7582 1.6901 -0.0869 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7066 0.3690 0.6377 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7320 -0.1483 -1.5661 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7532 1.1774 -2.3333 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8860 2.8523 -0.8878 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0932 1.8967 -1.8741 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7894 2.2802 0.4267 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3703 1.4556 1.0877 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3942 0.0292 -0.7646 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9425 -0.6685 -0.0202 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0925 0.6777 1.7574 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6685 -0.2191 2.2483 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4214 -2.2868 1.2888 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5734 -1.6091 2.4608 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4806 -2.7520 0.4122 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8028 -1.4837 -0.6178 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0006 -1.1290 1.4558 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2577 -1.2879 -0.2698 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2119 1.0893 1.2831 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6678 0.3887 -1.6476 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6420 1.9187 -1.3425 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0475 1.7493 -0.6100 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5906 0.4095 1.0554 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3566 0.5081 -0.7233 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1847 2.0265 0.2388 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 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 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 1 0 25 26 1 0 26 27 1 0 27 28 1 0 27 29 1 0 1 30 1 0 1 31 1 0 1 32 1 0 2 33 1 0 2 34 1 0 3 35 1 0 3 36 1 0 4 37 1 0 4 38 1 0 5 39 1 0 5 40 1 0 6 41 1 0 6 42 1 0 7 43 1 0 7 44 1 0 11 45 1 0 11 46 1 0 12 47 1 6 13 48 1 0 14 49 1 0 14 50 1 0 18 51 1 0 18 52 1 0 19 53 1 0 19 54 1 0 20 55 1 0 20 56 1 0 21 57 1 0 21 58 1 0 22 59 1 0 22 60 1 0 23 61 1 0 23 62 1 0 24 63 1 0 24 64 1 0 25 65 1 0 25 66 1 0 26 67 1 0 26 68 1 0 27 69 1 0 28 70 1 0 28 71 1 0 28 72 1 0 29 73 1 0 29 74 1 0 29 75 1 0 M END