HMDB0295674 RDKit 3D DG(PGJ2/0:0/17:0) 115115 0 0 0 0 0 0 0 0999 V2000 -11.6998 -2.1512 3.6726 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0516 -2.3298 3.0562 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1997 -1.7621 1.6865 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1993 -2.4302 0.7489 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3539 -1.8671 -0.6617 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3788 -2.5134 -1.6159 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9384 -2.2792 -1.2235 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5951 -0.8087 -1.1921 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8101 -0.1330 -2.4999 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4811 1.3200 -2.5159 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0478 1.6606 -2.2047 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9491 3.1683 -2.2665 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6052 3.7310 -2.0126 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9910 3.4113 -0.6787 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6228 4.0841 -0.5483 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6605 3.6727 -1.6036 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3588 2.2197 -1.5765 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7099 1.5587 -0.5700 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7264 1.5647 -2.5826 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3497 0.2485 -2.7258 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2022 -0.1599 -1.8588 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3266 -0.0461 -0.5133 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0561 0.5124 -2.4049 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1971 -0.0913 -2.0560 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8002 -0.3659 -0.8819 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2432 -0.0214 0.1790 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1168 -1.0734 -0.8812 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7249 -1.3356 0.4236 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0232 -0.1361 1.2955 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6951 -0.5998 2.5291 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8723 -0.2454 2.9626 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6998 0.7138 2.2222 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0347 0.1699 1.7520 C 0 0 1 0 0 0 0 0 0 0 0 0 8.7569 1.2773 1.0274 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6111 1.8504 1.8565 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5485 1.2073 3.1621 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8913 1.7078 4.2437 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9875 -0.1530 2.8645 C 0 0 2 0 0 0 0 0 0 0 0 0 10.0765 -1.0517 2.4347 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3373 -0.6204 2.5369 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5042 -1.4188 2.1425 C 0 0 1 0 0 0 0 0 0 0 0 0 12.7999 -2.4446 3.0592 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3525 -2.0450 0.7756 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1647 -1.0482 -0.3193 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2963 -0.0728 -0.4866 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6122 -0.7561 -0.8059 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6603 0.3284 -0.9489 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7537 -1.7508 4.7111 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1937 -3.1386 3.7485 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1152 -1.4472 3.0566 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.7974 -1.7942 3.7023 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.3898 -3.3906 3.0522 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9935 -0.6569 1.7058 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.2373 -1.8852 1.3530 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1942 -2.2276 1.1599 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4156 -3.5185 0.7785 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2121 -0.7742 -0.5677 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.3946 -2.1357 -0.9740 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5446 -3.6268 -1.5041 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5959 -2.3069 -2.6638 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8080 -2.7455 -0.2264 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2915 -2.8264 -1.9312 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5334 -0.6897 -0.9039 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1882 -0.3514 -0.3593 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1671 -0.6509 -3.2548 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8438 -0.2346 -2.8920 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6724 1.6927 -3.5546 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1268 1.9144 -1.8385 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3499 1.2219 -2.9459 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7226 1.3333 -1.2186 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2273 3.4500 -3.3206 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7315 3.6415 -1.6326 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7043 4.8522 -2.0711 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9233 3.4801 -2.8554 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8969 2.3162 -0.5819 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6210 3.8439 0.1362 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7981 5.1776 -0.6260 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2744 3.8978 0.4753 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6806 4.1934 -1.3751 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9942 4.0264 -2.6033 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2240 -0.4556 -2.5694 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0093 0.1307 -3.8046 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0666 -1.2896 -2.0939 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1932 0.8976 -0.1803 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0588 1.6000 -2.0614 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0370 0.5284 -3.5377 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8425 -0.4907 -1.5058 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0222 -2.0536 -1.4197 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6876 -1.8756 0.2709 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0515 -2.0536 0.9809 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0027 0.2224 1.6444 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4563 0.7013 0.7764 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1207 -1.3228 3.1264 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2223 -0.6964 3.9136 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9946 1.5010 2.9977 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1929 1.2964 1.4515 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9345 -0.7121 1.0834 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6115 1.5632 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2738 2.6875 1.6079 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4686 -0.4977 3.7769 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9236 -2.0451 2.0408 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5098 0.3841 2.9372 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3915 -0.7703 2.0977 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6063 -2.2144 3.5941 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2935 -2.5965 0.5729 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5388 -2.7748 0.7257 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0913 -1.6109 -1.2759 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2330 -0.4576 -0.2389 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0474 0.5620 -1.3688 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3862 0.6231 0.3648 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9033 -1.5296 -0.0846 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5438 -1.2635 -1.8074 H 0 0 0 0 0 0 0 0 0 0 0 0 16.6365 -0.0667 -1.2787 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2867 1.0712 -1.7042 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7853 0.8848 -0.0058 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 1 0 17 18 2 0 17 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 21 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 2 0 35 36 1 0 36 37 2 0 36 38 1 0 38 39 1 0 39 40 2 0 40 41 1 0 41 42 1 0 41 43 1 0 43 44 1 0 44 45 1 0 45 46 1 0 46 47 1 0 38 33 1 0 1 48 1 0 1 49 1 0 1 50 1 0 2 51 1 0 2 52 1 0 3 53 1 0 3 54 1 0 4 55 1 0 4 56 1 0 5 57 1 0 5 58 1 0 6 59 1 0 6 60 1 0 7 61 1 0 7 62 1 0 8 63 1 0 8 64 1 0 9 65 1 0 9 66 1 0 10 67 1 0 10 68 1 0 11 69 1 0 11 70 1 0 12 71 1 0 12 72 1 0 13 73 1 0 13 74 1 0 14 75 1 0 14 76 1 0 15 77 1 0 15 78 1 0 16 79 1 0 16 80 1 0 20 81 1 0 20 82 1 0 21 83 1 1 22 84 1 0 23 85 1 0 23 86 1 0 27 87 1 0 27 88 1 0 28 89 1 0 28 90 1 0 29 91 1 0 29 92 1 0 30 93 1 0 31 94 1 0 32 95 1 0 32 96 1 0 33 97 1 6 34 98 1 0 35 99 1 0 38100 1 1 39101 1 0 40102 1 0 41103 1 6 42104 1 0 43105 1 0 43106 1 0 44107 1 0 44108 1 0 45109 1 0 45110 1 0 46111 1 0 46112 1 0 47113 1 0 47114 1 0 47115 1 0 M END