HMDB0093010 RDKit 3D DG(10:0/0:0/a-21:0) 105104 0 0 0 0 0 0 0 0999 V2000 13.8912 0.8930 1.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8763 0.0257 1.7301 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6639 -0.2727 0.8657 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0231 -0.9875 -0.3918 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7837 -1.2472 -1.2081 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0703 0.0226 -1.5917 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8488 -0.3060 -2.4321 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1153 0.9444 -2.8333 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6004 1.7778 -1.7128 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6062 1.0212 -0.9184 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2354 -0.1016 -1.3225 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0601 1.4881 0.2538 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1167 0.8447 1.0689 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6887 -0.4573 1.5625 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8810 -0.2364 2.2735 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7577 -1.2375 2.4412 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5263 -1.5141 1.9008 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2833 -2.2266 0.7565 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3387 -2.6576 0.1572 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9525 -2.5214 0.1954 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8904 -1.7448 0.9699 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0661 -0.2868 0.8367 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1233 0.5866 1.5469 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3049 0.6553 1.2173 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1323 -0.5790 1.3074 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5841 -0.0962 0.9980 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5545 -1.2297 1.0299 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9216 -0.6978 0.7365 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0045 -0.0191 -0.6095 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4449 0.5005 -0.8240 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5495 1.1942 -2.1441 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8401 1.7775 -2.5291 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0186 0.9379 -2.7462 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5743 0.0972 -1.6704 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9764 0.8266 -0.4135 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5293 -0.1606 0.5978 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7421 -0.8441 -0.0123 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8907 0.5578 1.8818 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9359 1.6101 1.6067 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9034 0.4431 1.2095 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7479 1.0268 -0.0287 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9563 1.9154 1.5052 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4801 0.6124 2.6031 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3163 -0.8943 2.1404 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0154 -0.9436 1.4768 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1206 0.6614 0.7183 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4599 -2.0080 -0.1708 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8106 -0.4846 -0.9874 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0547 -1.8793 -0.6238 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9932 -1.8359 -2.1227 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7270 0.6667 -2.1877 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6894 0.5423 -0.6852 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1794 -1.0287 -1.9850 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2359 -0.7464 -3.3964 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7640 1.5675 -3.4979 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2895 0.6035 -3.5250 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1302 2.7011 -2.1383 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4252 2.0622 -1.0138 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7577 1.4885 1.8950 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2316 0.6565 0.4166 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9271 -1.0902 0.6926 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6060 -0.1941 1.5823 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5988 -0.6334 3.3782 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2946 -2.1716 2.7184 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7062 -3.6173 0.2633 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8425 -2.1943 -0.8619 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0510 -2.1877 0.6815 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0063 -1.9870 2.0729 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0926 -0.0082 1.1730 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0765 0.0308 -0.2565 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5981 1.6426 1.5006 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1923 0.4164 2.6851 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7406 1.4732 1.8980 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4727 1.1564 0.1946 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9621 -1.2688 0.4274 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0880 -1.1417 2.2277 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8266 0.5894 1.8334 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5074 0.3663 0.0152 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5593 -1.7674 1.9849 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2949 -1.9602 0.2146 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2950 -0.0348 1.5367 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6152 -1.5679 0.7057 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7629 -0.7664 -1.3879 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3460 0.8372 -0.7296 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6579 1.2856 -0.0392 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1278 -0.3066 -0.6386 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7518 1.9828 -2.2522 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2611 0.4362 -2.9319 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0449 2.6366 -1.8108 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6601 2.3412 -3.5040 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7560 0.2213 -3.5980 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8782 1.5188 -3.2170 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0797 -0.8651 -1.4815 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6123 -0.2756 -2.0691 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0824 1.3228 -0.0042 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7729 1.5551 -0.6939 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7219 -0.8932 0.8150 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4585 -1.2158 0.7281 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3488 -1.6594 -0.6761 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1947 -0.1005 -0.7229 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9603 1.1317 2.1655 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1688 -0.1553 2.6702 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.6874 1.2389 0.8813 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4259 1.8989 2.5592 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4522 2.5162 1.2037 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 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 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 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 36 38 1 0 38 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 13 59 1 0 13 60 1 0 14 61 1 6 15 62 1 0 16 63 1 0 16 64 1 0 20 65 1 0 20 66 1 0 21 67 1 0 21 68 1 0 22 69 1 0 22 70 1 0 23 71 1 0 23 72 1 0 24 73 1 0 24 74 1 0 25 75 1 0 25 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 37 98 1 0 37 99 1 0 37100 1 0 38101 1 0 38102 1 0 39103 1 0 39104 1 0 39105 1 0 M END