HMDB0093999 RDKit 3D DG(i-19:0/8:0/0:0) 93 92 0 0 0 0 0 0 0 0999 V2000 -10.2727 -2.6019 2.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6986 -3.4783 0.8623 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0429 -2.9316 -0.3998 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4824 -1.4996 -0.6490 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8629 -0.9365 -1.8757 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3734 -0.8841 -1.8799 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 -0.0541 -0.7698 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2919 -0.0617 -0.8824 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6249 -1.0816 -0.6036 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5952 1.0574 -1.2986 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1464 0.9918 -1.3905 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8308 1.2361 -2.8199 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5949 0.2401 -3.5330 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5350 1.9494 -0.4537 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1649 2.0382 -0.5039 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3715 2.6408 -1.4233 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8394 3.2541 -2.3942 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1098 2.5706 -1.2730 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5148 3.8588 -0.5859 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1648 3.9333 0.7456 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2763 2.8031 1.6368 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7550 2.9250 1.8866 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1968 1.8294 2.8199 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9723 0.4838 2.2285 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7514 0.2979 0.9732 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2445 0.4537 1.2497 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7775 -0.5215 2.2341 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2039 -0.3984 2.5300 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2814 -0.6188 1.5770 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4111 0.1872 0.3526 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7103 -0.1933 -0.3840 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7366 -1.6274 -0.7943 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0260 -1.9580 -1.5392 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2198 -1.6986 -0.6593 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9703 -3.4358 -1.8650 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9357 -1.7143 2.0938 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2316 -2.2102 1.8535 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2630 -3.1996 2.9376 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4848 -4.5373 1.0108 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7978 -3.2934 0.7201 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3421 -3.5986 -1.2326 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9405 -2.9877 -0.3182 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5911 -1.5644 -0.8533 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3913 -0.8760 0.2443 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2258 0.1231 -2.0106 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2617 -1.4912 -2.7477 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9487 -0.5155 -2.8338 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9804 -1.9218 -1.7626 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1078 0.9971 -0.9310 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0160 -0.4343 0.2392 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8217 -0.0375 -1.0841 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2157 2.1937 -3.1738 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7591 1.0263 -3.0749 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7483 0.5761 -4.4637 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7942 1.6129 0.5923 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9249 3.0037 -0.5942 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4229 1.6695 -0.7643 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5994 2.5448 -2.2866 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6052 3.8881 -0.5304 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1718 4.7322 -1.2006 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2709 3.8581 0.6566 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1186 4.8718 1.2833 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2738 2.8457 2.6263 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0275 1.8295 1.1788 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9648 3.8862 2.4606 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3767 2.8619 0.9941 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2624 2.0220 3.0789 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6758 1.9346 3.8231 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3082 -0.2961 2.9752 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8756 0.2772 2.0567 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5681 -0.7011 0.5007 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4194 1.0314 0.2169 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7005 0.4069 0.2426 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4875 1.4800 1.6272 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4533 -1.5757 2.0024 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2268 -0.2844 3.2146 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4350 -1.1026 3.4240 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3914 0.6152 3.0519 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2450 -1.7366 1.3151 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2635 -0.4711 2.1534 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4687 1.2526 0.5550 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6408 -0.1015 -0.4194 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6916 0.4186 -1.3301 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5937 0.1358 0.1648 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6923 -2.2819 0.1140 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8949 -1.9119 -1.4524 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0413 -1.3305 -2.4464 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8893 -1.9200 0.3949 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5835 -0.6704 -0.6801 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0630 -2.3561 -0.9515 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6407 -3.9588 -0.9387 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1328 -3.5640 -2.5873 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9240 -3.8071 -2.2666 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 11 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 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 33 35 1 0 1 36 1 0 1 37 1 0 1 38 1 0 2 39 1 0 2 40 1 0 3 41 1 0 3 42 1 0 4 43 1 0 4 44 1 0 5 45 1 0 5 46 1 0 6 47 1 0 6 48 1 0 7 49 1 0 7 50 1 0 11 51 1 1 12 52 1 0 12 53 1 0 13 54 1 0 14 55 1 0 14 56 1 0 18 57 1 0 18 58 1 0 19 59 1 0 19 60 1 0 20 61 1 0 20 62 1 0 21 63 1 0 21 64 1 0 22 65 1 0 22 66 1 0 23 67 1 0 23 68 1 0 24 69 1 0 24 70 1 0 25 71 1 0 25 72 1 0 26 73 1 0 26 74 1 0 27 75 1 0 27 76 1 0 28 77 1 0 28 78 1 0 29 79 1 0 29 80 1 0 30 81 1 0 30 82 1 0 31 83 1 0 31 84 1 0 32 85 1 0 32 86 1 0 33 87 1 0 34 88 1 0 34 89 1 0 34 90 1 0 35 91 1 0 35 92 1 0 35 93 1 0 M END