HMDB0093496 RDKit 3D DG(i-15:0/16:0/0:0) 105104 0 0 0 0 0 0 0 0999 V2000 13.6872 3.8331 0.9466 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2740 4.0167 0.4058 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9219 2.9116 -0.5366 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9997 1.5667 0.1323 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0396 1.5014 1.2765 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0955 0.1690 1.9630 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7640 -0.9952 1.0705 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3754 -0.8869 0.4773 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1223 -2.0924 -0.3984 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7526 -2.0051 -1.0293 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6390 -1.9576 -0.0269 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2815 -1.8439 -0.6994 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9872 -2.9988 -1.5996 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6563 -2.8446 -2.2878 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5335 -2.7649 -1.3046 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2571 -2.5849 -2.0397 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2413 -2.5497 -3.2757 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0787 -2.4518 -1.3536 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1760 -2.2629 -2.0320 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0895 -3.3899 -1.8307 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3666 -3.7683 -0.5403 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6807 -0.9090 -1.7090 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0328 -0.6164 -0.4099 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1765 -0.9166 0.2435 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1077 -1.5212 -0.3705 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4401 -0.5812 1.6744 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5022 0.8923 1.9282 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4622 1.7102 1.1934 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9090 1.5162 1.2750 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5303 0.2536 0.8324 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0596 0.4410 1.0282 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6941 -0.8410 0.5636 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1964 -0.8189 0.6836 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8053 0.3105 -0.1464 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2845 0.2444 0.0377 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0349 1.2466 -0.7314 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8196 2.6878 -0.5034 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4820 3.2671 -0.7542 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.3310 3.0647 0.9036 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6706 3.1677 1.8304 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3456 3.4626 0.1339 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0722 4.8297 1.2645 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5408 4.0780 1.2176 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2957 4.9865 -0.1594 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8685 3.0706 -0.8727 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5440 2.9503 -1.4615 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7284 0.7583 -0.5931 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0250 1.3879 0.5523 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2396 2.2926 2.0327 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9859 1.6478 0.9071 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0918 -0.0314 2.4073 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3731 0.1762 2.8235 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8173 -1.9049 1.7283 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4832 -1.0638 0.2349 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6501 -0.9028 1.3071 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2393 0.0414 -0.0874 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2274 -2.9793 0.2536 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8975 -2.1582 -1.1991 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6177 -2.8669 -1.7268 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7281 -1.1041 -1.6883 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6333 -2.8756 0.5912 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7472 -1.0969 0.6631 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5527 -1.7927 0.1436 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2258 -0.9040 -1.2637 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9340 -3.9597 -1.0236 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7410 -3.1268 -2.3896 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5340 -3.7286 -2.9757 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6652 -1.9657 -2.9897 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4993 -3.6945 -0.6707 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7093 -1.9164 -0.6209 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8941 -2.2767 -3.1527 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0801 -3.1182 -2.3108 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7601 -4.2841 -2.4549 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6545 -3.6284 0.1082 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5405 -0.6341 -2.4029 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9016 -0.1166 -2.0186 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5083 -1.0004 2.2124 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2470 -1.1826 2.0974 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4895 1.1051 3.0421 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4627 1.2730 1.6294 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0969 1.7274 0.1007 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2342 2.8041 1.4788 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2748 1.8242 2.3055 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3797 2.3350 0.6282 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3105 -0.6573 1.3727 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4133 0.1482 -0.2817 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1996 0.6322 2.1025 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3160 1.3140 0.4295 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3396 -1.6529 1.2323 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3453 -1.0773 -0.4460 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5802 -1.7879 0.3148 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5149 -0.7116 1.7353 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3464 1.2678 0.1209 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5691 0.1010 -1.2069 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6507 -0.7834 -0.2945 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5621 0.2308 1.1366 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.1540 1.0706 -0.5588 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9453 0.9694 -1.8288 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5655 3.2280 -1.1782 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8770 2.7845 -1.5318 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6726 4.3110 -1.1937 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8780 3.5096 0.1465 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.4140 2.7599 0.8994 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7574 2.5394 1.6710 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2738 4.1672 0.9452 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 2 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 19 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 37 39 1 0 1 40 1 0 1 41 1 0 1 42 1 0 2 43 1 0 2 44 1 0 3 45 1 0 3 46 1 0 4 47 1 0 4 48 1 0 5 49 1 0 5 50 1 0 6 51 1 0 6 52 1 0 7 53 1 0 7 54 1 0 8 55 1 0 8 56 1 0 9 57 1 0 9 58 1 0 10 59 1 0 10 60 1 0 11 61 1 0 11 62 1 0 12 63 1 0 12 64 1 0 13 65 1 0 13 66 1 0 14 67 1 0 14 68 1 0 15 69 1 0 15 70 1 0 19 71 1 6 20 72 1 0 20 73 1 0 21 74 1 0 22 75 1 0 22 76 1 0 26 77 1 0 26 78 1 0 27 79 1 0 27 80 1 0 28 81 1 0 28 82 1 0 29 83 1 0 29 84 1 0 30 85 1 0 30 86 1 0 31 87 1 0 31 88 1 0 32 89 1 0 32 90 1 0 33 91 1 0 33 92 1 0 34 93 1 0 34 94 1 0 35 95 1 0 35 96 1 0 36 97 1 0 36 98 1 0 37 99 1 0 38100 1 0 38101 1 0 38102 1 0 39103 1 0 39104 1 0 39105 1 0 M END