HMDB0296836 RDKit 3D DG(PGD1/22:0/0:0) 135135 0 0 0 0 0 0 0 0999 V2000 17.1458 4.1934 0.3833 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5140 3.5302 -0.8213 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8010 2.2678 -0.4573 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6715 2.5099 0.5462 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0076 1.2027 0.8479 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8547 1.3101 1.8266 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3043 -0.0673 2.0105 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1229 -0.1694 2.9325 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9571 0.6795 2.4409 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5638 0.2710 1.0422 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4239 1.0145 0.4591 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1027 0.8744 1.1416 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6502 -0.5882 1.1599 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5982 -1.1408 -0.2342 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1689 -2.5456 -0.2868 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7674 -2.8509 0.1628 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7516 -2.1325 -0.7001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3701 -2.5234 -0.3185 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8758 -2.2459 1.0286 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8152 -0.8359 1.4950 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0234 0.0779 0.6375 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4011 -0.3621 0.4157 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3142 -0.2307 1.2570 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7436 -0.9479 -0.7829 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9521 -1.4139 -1.1990 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4975 -0.9188 -2.4982 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6667 0.4739 -2.4738 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8020 -2.9420 -1.3312 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9113 -3.5212 -1.8624 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1905 -3.5148 -1.4309 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4931 -2.9100 -0.3943 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2746 -4.2399 -2.1969 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9160 -3.3565 -3.2009 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6247 -2.1736 -2.6196 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7507 -2.5973 -1.7386 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5163 -1.4360 -1.1400 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0758 -0.5704 -2.2276 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9013 0.6094 -1.6867 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.3645 1.3603 -2.9145 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.3210 0.4683 -4.0094 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.7883 1.7385 -2.7065 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2773 0.8703 -1.6256 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.3997 0.8284 -1.1856 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.1548 0.0103 -1.1230 C 0 0 2 0 0 0 0 0 0 0 0 0 -11.2073 -0.1812 0.3180 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2578 0.1198 1.2111 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4482 -0.1311 2.6522 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.2052 -0.3360 3.2974 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.2331 0.9390 3.3204 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7023 2.3129 3.3412 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4993 3.0537 2.0862 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7447 3.2947 1.2611 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2942 4.0817 0.0389 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3758 4.7609 0.9419 H 0 0 0 0 0 0 0 0 0 0 0 0 17.6020 3.3981 1.0273 H 0 0 0 0 0 0 0 0 0 0 0 0 17.9147 4.9411 0.0746 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2935 3.3399 -1.5652 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7831 4.2450 -1.2881 H 0 0 0 0 0 0 0 0 0 0 0 0 16.5169 1.5461 -0.0530 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3499 1.8465 -1.3825 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9378 3.1948 0.1149 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1119 2.9324 1.4605 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7236 0.4307 1.2104 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6131 0.8100 -0.1240 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0802 1.9949 1.4130 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2224 1.7638 2.7621 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1043 -0.7142 2.4821 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0725 -0.5624 1.0454 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4439 0.1646 3.9411 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8373 -1.2350 2.9969 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3147 1.7255 2.4812 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1459 0.5383 3.1654 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4729 0.5026 0.4085 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4352 -0.8388 1.0107 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6894 2.1140 0.5407 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3367 0.8753 -0.6579 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3707 1.5256 0.6690 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2257 1.1652 2.1987 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2887 -1.1762 1.8372 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6246 -0.5884 1.5717 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8836 -0.5374 -0.8559 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5689 -1.0511 -0.7670 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3210 -3.0068 -1.2919 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8344 -3.1457 0.3958 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6037 -3.9384 -0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6206 -2.6702 1.2488 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9179 -1.0328 -0.6998 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9162 -2.5215 -1.7484 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6565 -2.2241 -1.1371 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3464 -3.6670 -0.4299 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8788 -2.7611 1.1575 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5308 -2.8012 1.7662 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8295 -0.4159 1.6588 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3438 -0.8361 2.5103 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9494 1.0674 1.1566 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5072 0.3062 -0.3432 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7547 -1.2844 -0.4394 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5307 -1.3414 -2.5903 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9425 -1.2631 -3.3885 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5888 0.7563 -2.6015 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9304 -3.0690 -2.0473 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4706 -3.3686 -0.3490 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7373 -5.1078 -2.6656 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9908 -4.6005 -1.4444 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1778 -3.0233 -3.9735 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6582 -3.9709 -3.7660 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8795 -1.5802 -2.0547 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9419 -1.5460 -3.4827 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3395 -3.2168 -0.9120 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4783 -3.1784 -2.3517 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3769 -1.9094 -0.5650 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8621 -0.8827 -0.4380 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2900 -0.1837 -2.9139 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7507 -1.1753 -2.8632 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3262 1.2312 -1.0045 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7119 2.2402 -3.1233 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1015 1.0533 -4.7948 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9184 2.8233 -2.4819 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4163 1.4733 -3.6187 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3617 -1.0060 -1.5978 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1133 -0.6240 0.7924 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3290 0.5324 0.8526 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0115 -1.0919 2.8258 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4130 -0.3315 4.2660 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4090 0.6555 4.4178 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3113 0.9125 2.9337 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7004 2.3524 3.8961 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3363 2.9843 4.0109 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7062 2.7198 1.4135 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1849 4.1132 2.4065 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2338 2.3831 0.9272 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4554 3.9734 1.8029 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7552 5.0187 0.3676 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1277 4.3296 -0.6413 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5328 3.5290 -0.5572 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 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 2 0 30 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 39 41 1 0 41 42 1 0 42 43 2 0 42 44 1 0 44 45 1 0 45 46 2 0 46 47 1 0 47 48 1 0 47 49 1 0 49 50 1 0 50 51 1 0 51 52 1 0 52 53 1 0 44 38 1 0 1 54 1 0 1 55 1 0 1 56 1 0 2 57 1 0 2 58 1 0 3 59 1 0 3 60 1 0 4 61 1 0 4 62 1 0 5 63 1 0 5 64 1 0 6 65 1 0 6 66 1 0 7 67 1 0 7 68 1 0 8 69 1 0 8 70 1 0 9 71 1 0 9 72 1 0 10 73 1 0 10 74 1 0 11 75 1 0 11 76 1 0 12 77 1 0 12 78 1 0 13 79 1 0 13 80 1 0 14 81 1 0 14 82 1 0 15 83 1 0 15 84 1 0 16 85 1 0 16 86 1 0 17 87 1 0 17 88 1 0 18 89 1 0 18 90 1 0 19 91 1 0 19 92 1 0 20 93 1 0 20 94 1 0 21 95 1 0 21 96 1 0 25 97 1 1 26 98 1 0 26 99 1 0 27100 1 0 28101 1 0 28102 1 0 32103 1 0 32104 1 0 33105 1 0 33106 1 0 34107 1 0 34108 1 0 35109 1 0 35110 1 0 36111 1 0 36112 1 0 37113 1 0 37114 1 0 38115 1 1 39116 1 6 40117 1 0 41118 1 0 41119 1 0 44120 1 6 45121 1 0 46122 1 0 47123 1 6 48124 1 0 49125 1 0 49126 1 0 50127 1 0 50128 1 0 51129 1 0 51130 1 0 52131 1 0 52132 1 0 53133 1 0 53134 1 0 53135 1 0 M END