HMDB0296919 RDKit 3D DG(2:0/PGJ2/0:0) 70 70 0 0 0 0 0 0 0 0999 V2000 7.4038 -0.1506 -3.3075 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3744 -0.0527 -1.7797 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2251 0.8564 -1.4365 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1264 1.0214 0.0358 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8983 -0.2765 0.7363 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7921 -0.0550 2.2344 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5816 -1.3077 2.8141 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5375 0.7241 2.4590 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3901 0.1418 2.2380 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0458 0.7080 2.3904 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9651 2.1378 2.6826 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6695 2.9572 3.2927 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6975 2.5664 2.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3802 1.6996 1.0932 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3871 0.6423 1.0275 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8350 -0.7229 0.6935 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1859 -1.2038 1.6149 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4092 -1.4933 1.2581 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9388 -1.3775 -0.1199 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4153 -2.7084 -0.6394 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9395 -2.5964 -2.0236 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1066 -1.7027 -2.1482 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5334 -1.4142 -3.3185 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8028 -1.1339 -1.1099 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9488 -0.2626 -1.3588 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.1267 -0.9390 -0.7770 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3358 -0.3243 -1.0799 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5933 1.0452 -0.7691 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5196 2.0455 -0.7376 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5847 2.2648 0.0711 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4331 3.4690 -0.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8412 1.4897 1.0023 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3581 -0.0921 -3.7201 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9197 0.7429 -3.6738 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8793 -1.1042 -3.6133 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3034 0.3988 -1.4086 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2192 -1.1031 -1.4389 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4039 1.8262 -1.9480 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2496 0.4455 -1.7977 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0822 1.4455 0.4364 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3081 1.7366 0.2660 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9290 -0.7147 0.4110 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7526 -0.9616 0.4997 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6774 0.3875 2.6833 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -1.1244 3.7088 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5357 1.7434 2.7938 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4254 -0.9127 1.8913 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4181 0.1407 3.1180 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1080 3.4364 2.2771 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5080 1.7550 0.4453 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2038 0.8806 0.2875 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6273 -0.7627 -0.3695 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7277 -1.4217 0.8344 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1194 -1.3251 2.6698 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0758 -1.8466 2.0588 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8386 -0.6906 -0.0620 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2684 -0.8734 -0.8326 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6827 -3.5143 -0.4935 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2914 -3.0044 0.0120 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1137 -2.2982 -2.7284 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2795 -3.6005 -2.3905 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0610 -0.2124 -2.4780 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1647 -2.0232 -1.1126 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0253 -1.0429 0.3429 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8414 -0.8908 -1.7083 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6213 1.4006 -1.2683 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2348 0.8187 0.2986 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9758 3.7818 0.7132 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1920 3.1858 -0.9495 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8220 4.2925 -0.6306 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 6 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 25 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 30 32 2 0 15 10 1 0 1 33 1 0 1 34 1 0 1 35 1 0 2 36 1 0 2 37 1 0 3 38 1 0 3 39 1 0 4 40 1 0 4 41 1 0 5 42 1 0 5 43 1 0 6 44 1 1 7 45 1 0 8 46 1 0 9 47 1 0 10 48 1 1 13 49 1 0 14 50 1 0 15 51 1 6 16 52 1 0 16 53 1 0 17 54 1 0 18 55 1 0 19 56 1 0 19 57 1 0 20 58 1 0 20 59 1 0 21 60 1 0 21 61 1 0 25 62 1 6 26 63 1 0 26 64 1 0 27 65 1 0 28 66 1 0 28 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 M END