HMDB0096789 RDKit 3D TG(i-13:0/i-12:0/i-14:0) 128127 0 0 0 0 0 0 0 0999 V2000 -3.0461 4.9098 -9.1397 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6370 5.3909 -9.0288 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5200 6.4289 -7.9244 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6083 4.3200 -8.8748 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7948 3.4659 -7.6320 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3124 2.4407 -7.6074 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2249 1.5068 -6.3812 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3119 2.2955 -5.1356 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3864 1.6408 -3.8286 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6458 0.7228 -3.3198 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8952 -0.5526 -4.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9065 -1.4426 -3.3377 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2716 -0.9455 -3.1508 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5225 0.1967 -2.2965 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4131 1.0496 -2.6285 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8779 0.4856 -1.0909 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2267 1.6077 -0.3507 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4306 1.8192 0.9111 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1375 2.9289 1.6488 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6263 3.2746 2.8810 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4034 2.4376 3.9606 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6819 1.2237 3.7900 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8617 2.9542 5.2499 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3030 1.8343 6.1262 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1439 1.1944 5.4619 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5154 0.0691 6.1575 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1688 -1.2033 6.3252 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4723 -1.3341 7.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7229 -2.8977 7.0195 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0107 -3.1976 7.6740 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3068 -4.6439 7.7690 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4222 -5.4602 6.5387 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2315 -5.5511 5.6639 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7878 -6.8758 6.9933 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0684 2.0395 0.6835 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1250 1.1441 1.1733 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5612 0.1547 1.8054 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3406 1.2720 1.0079 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0092 0.1168 1.6858 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5138 0.2256 1.5313 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1332 -0.9750 2.2428 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6177 -0.9737 2.1415 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2031 -2.1544 2.8516 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6917 -3.4540 2.2737 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0176 -3.5993 0.8192 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4881 -4.9118 0.2836 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8513 -5.0033 -1.2015 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9845 -5.0065 0.3858 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1305 4.2773 -10.0586 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6832 5.8093 -9.2998 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3731 4.3936 -8.2231 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4059 5.9112 -9.9969 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1067 7.3337 -8.1436 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9645 5.9703 -7.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4628 6.7124 -7.7655 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6197 3.6633 -9.7621 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3787 4.8175 -8.7386 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7874 3.0079 -7.5812 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7047 4.1443 -6.7372 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3118 2.9405 -7.5762 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2832 1.8472 -8.5459 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9963 0.7549 -6.5016 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8321 1.1280 -6.4605 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2507 2.9435 -5.2391 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5219 3.0651 -5.0949 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4072 2.5064 -3.0589 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4380 1.2173 -3.6564 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5952 1.3548 -3.2433 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4346 0.4661 -2.2315 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2282 -0.4975 -5.0669 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0914 -1.0964 -4.0758 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8829 -2.4386 -3.8932 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4326 -1.7322 -2.3403 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7312 -0.8167 -4.1740 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8763 -1.8274 -2.7460 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2875 1.4913 -0.0314 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1832 2.5426 -0.9503 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5574 0.8648 1.5116 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1916 3.8076 0.9492 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2273 2.6482 1.7862 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0811 3.7153 5.1382 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7240 3.4217 5.7643 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1058 1.1703 6.4411 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8938 2.3974 7.0286 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6088 2.0087 5.2098 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5121 0.8416 4.4431 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4885 -0.1574 5.5920 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9300 0.4430 7.1645 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5117 -1.9743 6.8176 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3626 -1.6125 5.2594 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3021 -0.9570 6.3775 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4902 -0.9871 8.0601 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8097 -3.1294 5.9355 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8714 -3.4193 7.4329 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8534 -2.6810 7.1118 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0143 -2.7396 8.7088 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2923 -4.7528 8.3299 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5794 -5.1654 8.4535 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2890 -5.1040 5.9050 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1865 -6.6291 5.2870 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3009 -4.9859 4.7008 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2668 -5.3710 6.1558 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2172 -6.8651 8.0195 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8554 -7.4909 6.9460 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5122 -7.2765 6.2687 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6636 1.4012 -0.0388 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7240 2.1973 1.5378 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8107 0.0981 2.7765 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6396 -0.8569 1.2923 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8572 1.1468 2.0418 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7448 0.2310 0.4650 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7112 -1.8785 1.7509 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8410 -0.9713 3.3082 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0488 -0.0611 2.6215 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9565 -0.9790 1.0872 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3042 -2.1385 2.8857 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8851 -2.1793 3.9360 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6135 -3.5209 2.4253 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1230 -4.3319 2.8359 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5613 -2.7730 0.2328 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1113 -3.5568 0.6293 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9574 -5.7466 0.8168 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5752 -4.0596 -1.7186 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9244 -5.2296 -1.3239 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2257 -5.8072 -1.6279 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6361 -5.9873 -0.0233 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6570 -5.0148 1.4518 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4382 -4.2307 -0.1456 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 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 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 21 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 32 34 1 0 18 35 1 0 35 36 1 0 36 37 2 0 36 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 45 46 1 0 46 47 1 0 46 48 1 0 1 49 1 0 1 50 1 0 1 51 1 0 2 52 1 0 3 53 1 0 3 54 1 0 3 55 1 0 4 56 1 0 4 57 1 0 5 58 1 0 5 59 1 0 6 60 1 0 6 61 1 0 7 62 1 0 7 63 1 0 8 64 1 0 8 65 1 0 9 66 1 0 9 67 1 0 10 68 1 0 10 69 1 0 11 70 1 0 11 71 1 0 12 72 1 0 12 73 1 0 13 74 1 0 13 75 1 0 17 76 1 0 17 77 1 0 18 78 1 1 19 79 1 0 19 80 1 0 23 81 1 0 23 82 1 0 24 83 1 0 24 84 1 0 25 85 1 0 25 86 1 0 26 87 1 0 26 88 1 0 27 89 1 0 27 90 1 0 28 91 1 0 28 92 1 0 29 93 1 0 29 94 1 0 30 95 1 0 30 96 1 0 31 97 1 0 31 98 1 0 32 99 1 0 33100 1 0 33101 1 0 33102 1 0 34103 1 0 34104 1 0 34105 1 0 38106 1 0 38107 1 0 39108 1 0 39109 1 0 40110 1 0 40111 1 0 41112 1 0 41113 1 0 42114 1 0 42115 1 0 43116 1 0 43117 1 0 44118 1 0 44119 1 0 45120 1 0 45121 1 0 46122 1 0 47123 1 0 47124 1 0 47125 1 0 48126 1 0 48127 1 0 48128 1 0 M END