HMDB0299122 RDKit 3D DG(PGD1/i-15:0/0:0) 114114 0 0 0 0 0 0 0 0999 V2000 -12.2095 -2.1515 0.1428 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7607 -2.3361 1.5468 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2142 -0.9946 2.0359 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0712 -0.0247 2.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9803 -0.5136 2.9640 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8582 0.5212 2.9752 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.4049 1.7148 3.4381 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2807 0.7475 1.6220 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9924 0.7523 1.4283 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3309 0.9753 0.0743 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.3670 1.2487 -0.9570 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2245 0.4345 -1.3004 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1815 2.6186 -1.4708 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3199 3.3084 -0.4622 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.5371 4.2891 -1.0534 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4821 2.1770 0.1095 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0983 2.1572 -0.3856 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7850 1.8175 -1.7707 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0423 0.4914 -2.3290 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4074 -0.7106 -1.7881 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9621 -0.9179 -1.8048 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0140 -0.0382 -1.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6083 -0.6120 -1.3567 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5374 -1.7083 -1.9583 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4957 0.0014 -0.9474 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8125 -0.3095 -1.0579 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4232 -0.1815 -2.4055 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8153 -0.9463 -3.5479 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9193 -2.3210 -3.4352 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8242 -0.5195 -2.3354 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7571 0.4027 -2.6779 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4342 1.5585 -3.0530 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1956 0.0635 -2.6228 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3702 -1.2365 -1.8935 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9352 -1.2027 -0.4528 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0849 -2.5220 0.2245 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4216 -3.1285 0.2624 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4336 -2.2247 0.9881 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7675 -2.8980 0.9934 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8118 -2.2109 1.7504 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2896 -0.8467 1.4591 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4253 0.3156 1.6416 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9940 1.6525 1.2913 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1647 2.1834 2.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4164 1.3961 1.8462 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4185 3.6581 1.6361 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1754 -1.7805 0.2492 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8513 -1.4280 -0.3807 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2165 -3.1598 -0.3406 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9900 -2.7381 2.2128 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.6373 -3.0399 1.5219 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.6389 -1.0544 3.0738 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.0508 -0.5849 1.4224 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4381 0.9857 2.3625 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7137 0.0631 0.9953 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3232 -0.6242 4.0044 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5424 -1.4547 2.5597 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0782 0.1875 3.6993 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8673 2.2213 2.7225 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9333 0.9218 0.7886 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3195 0.5893 2.2697 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8502 0.0146 -0.1377 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1874 3.1245 -1.4912 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7431 2.6288 -2.4950 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9070 3.7833 0.3513 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1033 4.7404 -1.7571 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3913 2.4659 1.2240 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4851 1.5979 0.3767 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7080 3.2233 -0.2195 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7387 2.1361 -2.0623 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3789 2.5975 -2.3958 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8067 0.4799 -3.4664 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1411 0.2942 -2.3703 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8439 -1.5735 -2.4056 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8646 -0.9770 -0.7739 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5663 -1.0627 -2.8715 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7830 -1.9687 -1.3917 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9025 0.9924 -1.4256 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0887 -0.0445 -0.0039 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4234 0.3964 -0.3957 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0303 -1.3534 -0.6257 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4161 0.8994 -2.7581 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 -0.6526 -3.8558 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4512 -0.7034 -4.4921 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2055 -2.5676 -2.5159 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7794 0.8722 -2.1322 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6291 -0.0527 -3.6369 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8446 -2.0459 -2.4445 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4723 -1.4752 -1.9741 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8768 -0.9037 -0.3574 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5097 -0.3846 0.0260 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6372 -2.4800 1.2543 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3957 -3.2353 -0.3183 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8492 -3.2866 -0.7562 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3763 -4.1312 0.7207 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5330 -1.3850 0.2394 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1477 -1.9459 1.9834 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6438 -3.9368 1.4445 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0981 -3.1164 -0.0786 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3904 -2.1371 2.8351 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6995 -2.9082 1.9646 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7937 -0.8604 0.4493 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1681 -0.7154 2.1862 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0359 0.3555 2.7378 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4295 0.2982 1.0990 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1910 2.4542 1.3641 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1713 1.6395 0.1565 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9041 2.2284 3.1166 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6307 0.8357 2.7587 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2761 2.1420 1.6685 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3795 0.7676 0.9667 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6181 4.3139 1.9870 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4868 3.6946 0.5287 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4057 3.8930 2.0373 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 1 0 14 15 1 0 14 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 2 0 23 25 1 0 25 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 2 0 31 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 43 44 1 0 44 45 1 0 44 46 1 0 16 10 1 0 1 47 1 0 1 48 1 0 1 49 1 0 2 50 1 0 2 51 1 0 3 52 1 0 3 53 1 0 4 54 1 0 4 55 1 0 5 56 1 0 5 57 1 0 6 58 1 1 7 59 1 0 8 60 1 0 9 61 1 0 10 62 1 6 13 63 1 0 13 64 1 0 14 65 1 1 15 66 1 0 16 67 1 1 17 68 1 0 17 69 1 0 18 70 1 0 18 71 1 0 19 72 1 0 19 73 1 0 20 74 1 0 20 75 1 0 21 76 1 0 21 77 1 0 22 78 1 0 22 79 1 0 26 80 1 0 26 81 1 0 27 82 1 6 28 83 1 0 28 84 1 0 29 85 1 0 33 86 1 0 33 87 1 0 34 88 1 0 34 89 1 0 35 90 1 0 35 91 1 0 36 92 1 0 36 93 1 0 37 94 1 0 37 95 1 0 38 96 1 0 38 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 45109 1 0 45110 1 0 45111 1 0 46112 1 0 46113 1 0 46114 1 0 M END