HMDB0295260 RDKit 3D DG(LTE4/15:0/0:0) 122121 0 0 0 0 0 0 0 0999 V2000 10.5936 4.2920 -2.8542 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3331 2.9231 -3.4842 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0953 1.9033 -2.6211 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8976 0.5177 -3.1688 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6912 -0.4689 -2.3323 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2221 -0.4425 -0.9533 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7268 -1.4662 -0.2968 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5404 -2.8030 -0.7731 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2872 -3.4787 -0.8788 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1020 -3.0277 -0.6440 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8320 -1.6800 -0.2205 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5363 -1.3498 0.0224 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2318 0.0082 0.4491 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9863 0.3376 0.7039 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5472 1.6726 1.1412 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7818 1.8587 1.2089 S 0 0 0 0 0 0 0 0 0 0 0 0 1.8456 1.1912 2.5011 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7983 -0.2946 2.5938 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0157 -0.9825 2.7715 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0849 -0.8210 1.3654 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7038 -1.6858 0.7134 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1224 -0.3957 1.0065 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9787 -0.7171 0.0084 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6809 -2.0120 0.1476 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8076 -3.2184 0.0866 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0564 -3.3227 -1.0781 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6322 -2.1104 -0.9671 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9680 -2.1675 -0.6124 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2843 -2.1138 0.6131 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0741 -2.2916 -1.5861 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4503 -2.0332 -0.9051 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5122 -0.6231 -0.4526 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6538 -0.1631 0.3367 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0484 -0.2351 -0.1176 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6733 -1.5620 -0.3056 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1394 -1.3876 -0.7015 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3079 -0.6634 -1.9878 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7761 -0.5411 -2.3695 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5925 0.2114 -1.3760 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1214 1.6415 -1.1822 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.0536 2.2753 -0.1522 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5811 3.7152 0.0328 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.4888 4.3689 1.0481 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2515 2.2581 2.3241 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6417 3.5319 2.5103 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3610 1.5418 3.5776 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0849 0.2769 3.7325 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5877 0.4966 3.4908 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3603 -0.7465 3.6123 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7927 -1.8075 3.9440 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7228 -0.7762 3.3640 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7590 4.5938 -2.2077 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8207 5.0483 -3.6344 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4903 4.2398 -2.2104 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2620 2.6733 -3.3933 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7092 2.9394 -4.5047 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1695 2.1434 -2.6142 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6980 1.9641 -1.5724 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8069 0.3079 -3.1121 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1625 0.4573 -4.2485 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7396 -1.4307 -2.8363 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7785 -0.1092 -2.2876 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3013 0.5130 -0.4147 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4708 -1.2346 0.7711 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0979 -2.8885 -1.7792 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2799 -3.4920 -0.1515 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3429 -4.5757 -1.2164 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2129 -3.7120 -0.7703 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4917 -0.8674 -0.0825 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7455 -2.0762 -0.0970 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0070 0.7650 0.5372 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2458 -0.4437 0.5385 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8666 2.3440 0.2683 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9985 1.6642 3.5166 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7414 1.4859 2.3154 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1511 -0.5925 3.4961 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3201 -1.0985 3.7651 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0932 -1.8754 2.2342 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7287 0.1180 -0.1407 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4526 -0.7417 -1.0216 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2249 -2.0272 1.1105 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5033 -4.1594 0.0323 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1952 -3.3421 0.9641 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1953 -4.2807 -1.2051 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9633 -1.6097 -2.4357 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1501 -3.3528 -1.9374 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5474 -2.7646 -0.1106 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1726 -2.2523 -1.7401 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4708 0.0524 -1.3939 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5503 -0.3461 0.0939 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6072 -0.6783 1.3591 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4684 0.9400 0.6113 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6672 0.3625 0.6196 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1348 0.2997 -1.1121 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6483 -2.1916 0.6271 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1968 -2.1700 -1.0897 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6806 -0.8880 0.1436 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5754 -2.4045 -0.7646 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8520 -1.2967 -2.7936 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8223 0.3278 -2.0508 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2205 -1.5293 -2.5225 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8076 0.0192 -3.3280 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.6445 -0.2884 -0.3777 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.6341 0.2304 -1.7516 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0779 1.7202 -0.8781 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2696 2.1863 -2.1449 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.0217 1.7256 0.7885 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.0671 2.2695 -0.6149 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5360 3.7094 0.3759 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.7015 4.2849 -0.9229 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.8330 4.9344 1.7467 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.0650 3.6005 1.5679 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.1830 5.1182 0.5696 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2919 2.5245 1.9680 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7823 3.4267 2.9756 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7832 2.2375 4.3870 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3023 1.4067 3.9833 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0512 -0.0101 4.8295 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7233 -0.6099 3.2189 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8040 1.1156 2.6116 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9326 1.1813 4.3527 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3928 -1.2243 3.9565 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 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 18 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 24 27 1 0 27 28 1 0 28 29 2 0 28 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 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 15 44 1 0 44 45 1 0 44 46 1 0 46 47 1 0 47 48 1 0 48 49 1 0 49 50 2 0 49 51 1 0 1 52 1 0 1 53 1 0 1 54 1 0 2 55 1 0 2 56 1 0 3 57 1 0 3 58 1 0 4 59 1 0 4 60 1 0 5 61 1 0 5 62 1 0 6 63 1 0 7 64 1 0 8 65 1 0 8 66 1 0 9 67 1 0 10 68 1 0 11 69 1 0 12 70 1 0 13 71 1 0 14 72 1 0 15 73 1 6 17 74 1 0 17 75 1 0 18 76 1 1 19 77 1 0 19 78 1 0 23 79 1 0 23 80 1 0 24 81 1 1 25 82 1 0 25 83 1 0 26 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 37100 1 0 38101 1 0 38102 1 0 39103 1 0 39104 1 0 40105 1 0 40106 1 0 41107 1 0 41108 1 0 42109 1 0 42110 1 0 43111 1 0 43112 1 0 43113 1 0 44114 1 6 45115 1 0 46116 1 0 46117 1 0 47118 1 0 47119 1 0 48120 1 0 48121 1 0 51122 1 0 M END