HMDB0284995 RDKit 3D PE(PGJ2/DiMe(9,3)) 126127 0 0 0 0 0 0 0 0999 V2000 5.4931 -3.3241 0.3741 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7906 -4.6268 0.0407 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2967 -4.6074 -1.3832 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3202 -3.4801 -1.6344 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1278 -3.6103 -0.7382 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1441 -2.4922 -0.9939 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7555 -2.5987 -2.3423 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8291 -1.1987 -0.8247 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1116 -0.6329 0.3430 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8144 0.6929 0.3832 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9690 1.5987 1.2037 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7760 1.9579 0.9734 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7415 2.0195 2.3396 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9565 1.5039 2.3034 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1177 0.6562 1.0924 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2546 1.2645 0.2940 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3871 0.5146 -0.9530 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2865 0.9478 -2.1773 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0067 2.3499 -2.4688 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7477 2.5990 -3.2639 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7756 1.9038 -4.6066 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5302 2.2251 -5.3254 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5054 3.2761 -6.0346 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3644 1.4769 -5.3030 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2174 1.8960 -6.0626 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9476 0.9867 -5.9299 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0574 1.5630 -6.8147 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4419 2.8203 -6.3340 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6553 3.5008 -7.2733 P 0 0 0 0 0 5 0 0 0 0 0 0 -3.3090 4.9404 -7.6249 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8121 2.5852 -8.6868 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1555 3.4659 -6.4741 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9129 3.7601 -5.1389 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2114 3.7442 -4.3876 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9485 4.0503 -3.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4681 0.8754 -4.6273 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5356 -0.3150 -3.9667 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1268 -1.3827 -4.4779 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1133 -0.4447 -2.5573 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7431 0.8383 -2.1732 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4350 0.9247 -0.8987 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8263 0.7497 0.4105 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2275 -0.5559 0.7676 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7206 -0.4787 2.2354 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1046 -1.8155 2.6135 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5918 -1.7901 4.0387 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7091 -1.5117 4.9954 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9641 -0.3911 5.5966 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0176 -0.4637 6.3769 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6054 0.6307 7.2231 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8559 1.1214 6.5093 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5314 2.2273 7.2740 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5027 -1.7516 6.2820 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6986 -2.2790 7.0072 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6678 -2.4115 5.4035 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8122 -3.8341 4.9991 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8827 -3.3255 1.4059 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3166 -3.1365 -0.3180 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7590 -2.4927 0.3020 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9868 -4.8496 0.7580 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5483 -5.4382 0.1348 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1577 -4.5579 -2.0805 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7277 -5.5510 -1.5815 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0343 -3.5761 -2.7225 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8388 -2.5273 -1.5151 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4916 -3.5174 0.3096 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6319 -4.5956 -0.8853 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2579 -2.5691 -0.3266 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1898 -3.4010 -2.5013 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1348 -0.6526 -1.7067 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8257 -1.1480 1.2464 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8554 1.1507 -0.6218 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3834 2.6756 3.1310 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7408 1.6638 3.0414 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3886 -0.3701 1.3390 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1784 1.0081 0.9035 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2350 2.3393 0.2547 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6035 -0.5709 -0.8430 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4173 0.2303 -3.0121 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0313 2.9890 -1.5826 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8520 2.7305 -3.1212 H 0 0 0 0 0 0 0 0 0 0 0 0 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1 0 21 84 1 0 21 85 1 0 25 86 1 0 25 87 1 0 26 88 1 6 27 89 1 0 27 90 1 0 31 91 1 0 33 92 1 0 33 93 1 0 34 94 1 0 34 95 1 0 35 96 1 0 35 97 1 0 39 98 1 0 39 99 1 0 40100 1 0 40101 1 0 41102 1 0 41103 1 0 42104 1 0 42105 1 0 43106 1 0 43107 1 0 44108 1 0 44109 1 0 45110 1 0 45111 1 0 46112 1 0 46113 1 0 50114 1 0 50115 1 0 51116 1 0 51117 1 0 52118 1 0 52119 1 0 52120 1 0 54121 1 0 54122 1 0 54123 1 0 56124 1 0 56125 1 0 56126 1 0 M END