HMDB0007093 RDKit 3D DG(15:0/24:0/0:0) 129128 0 0 0 0 0 0 0 0999 V2000 -14.5765 3.9704 -1.2111 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.1947 2.8673 -0.2710 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.9080 1.5707 -0.9771 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5302 0.5391 0.1019 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2241 -0.7745 -0.5045 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8641 -1.8868 0.3552 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6934 -2.0630 1.1784 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1890 -1.3023 2.2831 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7151 0.0556 2.3668 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5459 0.5053 1.5229 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8065 0.4631 0.0674 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7468 0.8549 -0.8666 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5007 0.1375 -1.0798 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6222 -0.0648 0.0773 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2882 -0.7230 -0.3058 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5022 0.1171 -1.2853 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2016 1.4880 -0.7153 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4099 2.3546 -1.6520 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0607 1.7763 -2.0195 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2614 1.5770 -0.7649 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1264 1.0214 -1.0178 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1126 -0.2952 -1.7142 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5192 -0.7719 -1.9324 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2099 -0.9536 -0.6481 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6843 0.0104 -0.0306 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3193 -2.2269 -0.1422 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9479 -2.5699 1.0787 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9606 -3.2096 2.0292 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3947 -4.3699 1.5235 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0758 -3.5298 0.7231 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9821 -2.8639 -0.1209 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7140 -1.7396 0.2729 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5771 -1.2966 1.4183 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6395 -1.0945 -0.6730 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4550 -0.0458 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3124 -0.6181 1.0732 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2609 -1.6300 0.4699 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1690 -2.2637 1.5064 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0253 -1.2884 2.2367 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9471 -0.5108 1.2915 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8538 -1.4372 0.5413 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7717 -0.6465 -0.3478 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0140 0.1765 -1.3454 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0155 0.9129 -2.2268 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8916 1.8055 -1.4037 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1269 2.8508 -0.6460 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3553 3.7605 -1.5794 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.0009 3.8840 -2.1562 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.6350 4.0103 -1.4738 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.3039 4.9587 -0.7764 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2824 3.1509 0.3123 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.0318 2.7128 0.4315 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.8385 1.2662 -1.4909 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1138 1.7227 -1.7089 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7678 0.9688 0.7342 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.4648 0.5051 0.7482 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.1931 -1.0874 -1.0546 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5307 -0.6622 -1.4008 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.7722 -2.0782 1.0741 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9631 -2.8783 -0.2609 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8414 -2.4907 0.5073 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9183 -3.1383 1.6991 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4096 -1.9702 2.8834 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0323 -1.3682 3.1100 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4741 0.8857 2.4646 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2659 0.1418 3.4604 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6286 0.0768 1.9092 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4057 1.6337 1.7533 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6284 1.2740 -0.0899 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3695 -0.4464 -0.2635 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5261 1.9761 -0.6451 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2887 1.0001 -1.8862 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6315 -0.8123 -1.6926 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8940 0.7731 -1.8248 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3928 0.8659 0.5907 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0473 -0.7796 0.8387 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6696 -0.7910 0.6280 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4762 -1.7254 -0.6862 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0256 0.2250 -2.2511 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5166 -0.4034 -1.4879 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1681 2.0127 -0.5327 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6978 1.4351 0.2584 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2259 3.3167 -1.1486 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9792 2.5229 -2.6024 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5746 2.5082 -2.6797 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2022 0.7860 -2.5021 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1254 2.5307 -0.2114 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8008 0.8228 -0.1185 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7456 1.7549 -1.5611 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5580 0.8540 -0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3846 -0.2767 -2.7077 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4482 -1.0513 -1.1108 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5665 -1.6929 -2.5525 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0824 0.0014 -2.5066 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3226 -1.6609 1.5773 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1281 -2.5092 2.2347 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4555 -3.4123 2.9943 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3736 -4.3429 0.5470 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6510 -4.3868 0.1868 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6172 -3.8708 1.6467 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9846 -0.6141 -1.4682 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2625 -1.8124 -1.2582 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7624 0.7239 0.4366 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1262 0.4450 -0.7420 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8966 0.2165 1.5512 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7490 -1.0650 1.9083 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6363 -2.4467 0.0275 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8183 -1.1354 -0.3406 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7850 -3.0285 1.0028 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5492 -2.8022 2.2523 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6762 -1.8743 2.9286 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4357 -0.5839 2.8452 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5426 0.1770 1.9132 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3235 0.0326 0.5451 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4414 -2.0826 1.2357 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2006 -2.0855 -0.1125 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3596 0.0302 0.3219 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5147 -1.3220 -0.8294 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4073 0.9503 -0.8185 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3347 -0.4334 -1.9457 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3994 1.5738 -2.8919 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5958 0.2038 -2.8448 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5784 2.3678 -2.0895 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5737 1.2197 -0.7528 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8359 3.5166 -0.0913 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4737 2.4063 0.1070 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0132 4.6780 -1.0566 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5066 3.2455 -2.0654 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0427 4.1188 -2.3946 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 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 2 0 24 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 27 30 1 0 30 31 1 0 31 32 1 0 32 33 2 0 32 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 43 44 1 0 44 45 1 0 45 46 1 0 46 47 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 17 81 1 0 17 82 1 0 18 83 1 0 18 84 1 0 19 85 1 0 19 86 1 0 20 87 1 0 20 88 1 0 21 89 1 0 21 90 1 0 22 91 1 0 22 92 1 0 23 93 1 0 23 94 1 0 27 95 1 1 28 96 1 0 28 97 1 0 29 98 1 0 30 99 1 0 30100 1 0 34101 1 0 34102 1 0 35103 1 0 35104 1 0 36105 1 0 36106 1 0 37107 1 0 37108 1 0 38109 1 0 38110 1 0 39111 1 0 39112 1 0 40113 1 0 40114 1 0 41115 1 0 41116 1 0 42117 1 0 42118 1 0 43119 1 0 43120 1 0 44121 1 0 44122 1 0 45123 1 0 45124 1 0 46125 1 0 46126 1 0 47127 1 0 47128 1 0 47129 1 0 M END